<?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">2025-08-29T12:58:43.000</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="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.36763777"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521194"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675496"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6622104"
                        xFract="0.63942129"
                        y3="0.61758551"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398783"
                        xFract="0.63762227"
                        y3="2.86500895"
                        yFract="0.63878089"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920536"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431048"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159798"
                        yFract="0.79186242"
                        z3="7.71803188"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8209031"
                        xFract="0.78923468"
                        y3="1.28563969"
                        yFract="0.28664555"
                        z3="7.7197295"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149244"
                        yFract="0.79183889"
                        z3="7.8781809"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.69479402"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901105"
                        zFract="0.43776589"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="1.74733696"
                        xFract="0.0350313"
                        y3="2.72621691"
                        yFract="0.60783589"
                        z3="9.60624198"
                        zFract="0.44333533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.42237226"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.97818097"
                        zFract="0.39479975"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.82237225"
                        xFract="0.4601245"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="9.07818096"
                        zFract="0.40701704"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.42237221"
                        xFract="0.42269448"
                        y3="2.15149242"
                        yFract="0.47969562"
                        z3="9.078181"
                        zFract="0.41456399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H3Cl2Cu16">
                  <atomArray count="3 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</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="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.3676377"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521195"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675492"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66221041"
                        xFract="0.63942129"
                        y3="0.61758552"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398784"
                        xFract="0.63762227"
                        y3="2.86500897"
                        yFract="0.6387809"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920535"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431058"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159799"
                        yFract="0.79186242"
                        z3="7.71803196"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82090312"
                        xFract="0.78923468"
                        y3="1.2856397"
                        yFract="0.28664555"
                        z3="7.71972956"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149243"
                        yFract="0.79183889"
                        z3="7.87818094"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.694794"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901094"
                        zFract="0.43776589"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="1.74733699"
                        xFract="0.0350313"
                        y3="2.72621692"
                        yFract="0.60783589"
                        z3="9.60624203"
                        zFract="0.44333533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.42237224"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.97818095"
                        zFract="0.39479975"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.82237224"
                        xFract="0.4601245"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="9.07818094"
                        zFract="0.40701704"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.42237224"
                        xFract="0.42269448"
                        y3="2.15149243"
                        yFract="0.47969562"
                        z3="9.07818094"
                        zFract="0.41456399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H3Cl2Cu16">
                  <atomArray count="3 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</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">193.0000</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 2 3</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="1.05877"
                           xFract="0.13616895"
                           y3="0.61697"
                           yFract="0.13755931"
                           z3="5.36764"
                           zFract="0.24899653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35521"
                           xFract="0.13598777"
                           y3="2.87535"
                           yFract="0.64108653"
                           z3="5.52675"
                           zFract="0.24898586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66221"
                           xFract="0.63942071"
                           y3="0.61759"
                           yFract="0.13769754"
                           z3="5.52691"
                           zFract="0.24899275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94399"
                           xFract="0.63762257"
                           y3="2.86501"
                           yFract="0.63878113"
                           z3="5.66177"
                           zFract="0.24789931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23921"
                           xFract="0.28819807"
                           y3="1.30293"
                           yFract="0.29050059"
                           z3="7.47431"
                           zFract="0.34377335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50701"
                           xFract="0.28355836"
                           y3="3.5516"
                           yFract="0.79186287"
                           z3="7.71803"
                           zFract="0.34785087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8209"
                           xFract="0.78923405"
                           y3="1.28564"
                           yFract="0.28664562"
                           z3="7.71973"
                           zFract="0.34792418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12237"
                           xFract="0.78919568"
                           y3="3.55149"
                           yFract="0.79183835"
                           z3="7.87818"
                           zFract="0.34785541"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69479"
                           xFract="0.60326"
                           y3="2.74062"
                           yFract="0.6110472"
                           z3="9.66901"
                           zFract="0.43776585"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.74734"
                           xFract="0.03503154"
                           y3="2.72622"
                           yFract="0.60783658"
                           z3="9.60624"
                           zFract="0.44333522"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42237"
                           xFract="0.9627799"
                           y3="4.25149"
                           yFract="0.94790998"
                           z3="8.97818"
                           zFract="0.39479971"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82237"
                           xFract="0.46012433"
                           y3="4.25149"
                           yFract="0.94790998"
                           z3="9.07818"
                           zFract="0.40701701"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42237"
                           xFract="0.42269432"
                           y3="2.15149"
                           yFract="0.47969508"
                           z3="9.07818"
                           zFract="0.41456395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05922"
                           xFract="0.13619709"
                           y3="0.6175"
                           yFract="0.13767748"
                           z3="5.36548"
                           zFract="0.2488925"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35542"
                           xFract="0.13614499"
                           y3="2.8743"
                           yFract="0.64085242"
                           z3="5.52496"
                           zFract="0.24890261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66162"
                           xFract="0.63927777"
                           y3="0.61785"
                           yFract="0.13775551"
                           z3="5.52465"
                           zFract="0.24888746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94416"
                           xFract="0.63772541"
                           y3="2.86438"
                           yFract="0.63864066"
                           z3="5.66366"
                           zFract="0.24798899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23978"
                           xFract="0.28891355"
                           y3="1.29748"
                           yFract="0.28928546"
                           z3="7.47861"
                           zFract="0.34398355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50911"
                           xFract="0.28305031"
                           y3="3.55983"
                           yFract="0.79369783"
                           z3="7.70554"
                           zFract="0.34724217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82074"
                           xFract="0.78977064"
                           y3="1.28053"
                           yFract="0.2855063"
                           z3="7.71527"
                           zFract="0.34772289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12283"
                           xFract="0.78834946"
                           y3="3.55991"
                           yFract="0.79371566"
                           z3="7.86462"
                           zFract="0.34720067"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65624"
                           xFract="0.59890469"
                           y3="2.71273"
                           yFract="0.60482886"
                           z3="9.6913"
                           zFract="0.43897463"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.77894"
                           xFract="0.04263231"
                           y3="2.71279"
                           yFract="0.60484223"
                           z3="9.63719"
                           zFract="0.44472575"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4259"
                           xFract="0.96187194"
                           y3="4.26581"
                           yFract="0.95110276"
                           z3="8.96898"
                           zFract="0.39433184"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82351"
                           xFract="0.45846334"
                           y3="4.26843"
                           yFract="0.95168691"
                           z3="9.06275"
                           zFract="0.40625791"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42137"
                           xFract="0.42197789"
                           y3="2.1562"
                           yFract="0.48074522"
                           z3="9.0813"
                           zFract="0.41470608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06059"
                           xFract="0.13628314"
                           y3="0.61911"
                           yFract="0.13803644"
                           z3="5.3590"
                           zFract="0.24858033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35603"
                           xFract="0.13661165"
                           y3="2.87116"
                           yFract="0.64015233"
                           z3="5.51958"
                           zFract="0.24865243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65986"
                           xFract="0.63884866"
                           y3="0.61865"
                           yFract="0.13793388"
                           z3="5.51788"
                           zFract="0.248572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94466"
                           xFract="0.63803198"
                           y3="2.86249"
                           yFract="0.63821927"
                           z3="5.66931"
                           zFract="0.24825709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24148"
                           xFract="0.29105808"
                           y3="1.28113"
                           yFract="0.28564007"
                           z3="7.4915"
                           zFract="0.34461371"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5154"
                           xFract="0.28152422"
                           y3="3.58452"
                           yFract="0.7992027"
                           z3="7.66806"
                           zFract="0.34541562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82027"
                           xFract="0.79138125"
                           y3="1.26521"
                           yFract="0.28209056"
                           z3="7.70189"
                           zFract="0.34711897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12419"
                           xFract="0.78580918"
                           y3="3.58515"
                           yFract="0.79934316"
                           z3="7.82395"
                           zFract="0.34523702"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.54058"
                           xFract="0.58583683"
                           y3="2.62906"
                           yFract="0.58617384"
                           z3="9.75815"
                           zFract="0.44260006"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87374"
                           xFract="0.0654346"
                           y3="2.6725"
                           yFract="0.5958592"
                           z3="9.73002"
                           zFract="0.44889639"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43647"
                           xFract="0.95914309"
                           y3="4.30878"
                           yFract="0.96068333"
                           z3="8.94137"
                           zFract="0.39292777"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82694"
                           xFract="0.45348338"
                           y3="4.31924"
                           yFract="0.96301548"
                           z3="9.01644"
                           zFract="0.40397965"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41836"
                           xFract="0.41982555"
                           y3="2.17034"
                           yFract="0.48389787"
                           z3="9.09064"
                           zFract="0.41513153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06331"
                           xFract="0.13645137"
                           y3="0.62233"
                           yFract="0.13875437"
                           z3="5.34605"
                           zFract="0.24795651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35725"
                           xFract="0.1375461"
                           y3="2.86487"
                           yFract="0.63874991"
                           z3="5.50883"
                           zFract="0.24815256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65633"
                           xFract="0.63798851"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.50433"
                           zFract="0.24794063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94567"
                           xFract="0.63864817"
                           y3="2.8587"
                           yFract="0.63737425"
                           z3="5.68063"
                           zFract="0.24879424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2449"
                           xFract="0.29534989"
                           y3="1.24844"
                           yFract="0.27835153"
                           z3="7.51727"
                           zFract="0.34587348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52797"
                           xFract="0.27847011"
                           y3="3.6339"
                           yFract="0.81021244"
                           z3="7.59309"
                           zFract="0.34176207"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81931"
                           xFract="0.79459749"
                           y3="1.23458"
                           yFract="0.27526131"
                           z3="7.67512"
                           zFract="0.3459107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12693"
                           xFract="0.78073137"
                           y3="3.63564"
                           yFract="0.81060039"
                           z3="7.74261"
                           zFract="0.34130964"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.30927"
                           xFract="0.55970192"
                           y3="2.46173"
                           yFract="0.54886603"
                           z3="9.89186"
                           zFract="0.44985134"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.06334"
                           xFract="0.1110403"
                           y3="2.59191"
                           yFract="0.57789089"
                           z3="9.91568"
                           zFract="0.45723768"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45761"
                           xFract="0.95368649"
                           y3="4.39471"
                           yFract="0.97984223"
                           z3="8.88616"
                           zFract="0.39012013"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.83379"
                           xFract="0.44352043"
                           y3="4.42087"
                           yFract="0.98567485"
                           z3="8.92383"
                           zFract="0.39942363"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41233"
                           xFract="0.41551893"
                           y3="2.19862"
                           yFract="0.49020316"
                           z3="9.10934"
                           zFract="0.41598339"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06154"
                           xFract="0.13634241"
                           y3="0.62023"
                           yFract="0.13828616"
                           z3="5.35449"
                           zFract="0.24836307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35645"
                           xFract="0.13693608"
                           y3="2.86897"
                           yFract="0.63966404"
                           z3="5.51584"
                           zFract="0.24847854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65863"
                           xFract="0.63854867"
                           y3="0.61921"
                           yFract="0.13805874"
                           z3="5.51316"
                           zFract="0.24835207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94501"
                           xFract="0.63824625"
                           y3="2.86117"
                           yFract="0.63792496"
                           z3="5.67325"
                           zFract="0.24844406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24267"
                           xFract="0.29255203"
                           y3="1.26975"
                           yFract="0.28310279"
                           z3="7.50047"
                           zFract="0.34505221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51977"
                           xFract="0.2804588"
                           y3="3.60172"
                           yFract="0.8030376"
                           z3="7.64195"
                           zFract="0.3441432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81993"
                           xFract="0.79249944"
                           y3="1.25455"
                           yFract="0.27971381"
                           z3="7.69257"
                           zFract="0.34669832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12515"
                           xFract="0.7840423"
                           y3="3.60273"
                           yFract="0.80326279"
                           z3="7.79563"
                           zFract="0.34386961"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46004"
                           xFract="0.57673659"
                           y3="2.5708"
                           yFract="0.57318422"
                           z3="9.80471"
                           zFract="0.44512504"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.93976"
                           xFract="0.08131459"
                           y3="2.64444"
                           yFract="0.58960295"
                           z3="9.79467"
                           zFract="0.45180097"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44383"
                           xFract="0.95724301"
                           y3="4.3387"
                           yFract="0.96735427"
                           z3="8.92215"
                           zFract="0.39195035"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82932"
                           xFract="0.45001301"
                           y3="4.35463"
                           yFract="0.97090602"
                           z3="8.9842"
                           zFract="0.40239358"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41626"
                           xFract="0.41832559"
                           y3="2.18019"
                           yFract="0.48609402"
                           z3="9.09715"
                           zFract="0.41542808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06308"
                           xFract="0.13624587"
                           y3="0.62378"
                           yFract="0.13907766"
                           z3="5.34482"
                           zFract="0.24789676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35712"
                           xFract="0.13761537"
                           y3="2.86402"
                           yFract="0.6385604"
                           z3="5.51202"
                           zFract="0.24830476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65718"
                           xFract="0.63787741"
                           y3="0.62273"
                           yFract="0.13884355"
                           z3="5.50347"
                           zFract="0.24789349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94537"
                           xFract="0.63866569"
                           y3="2.85802"
                           yFract="0.63722264"
                           z3="5.67492"
                           zFract="0.24852702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23905"
                           xFract="0.29263184"
                           y3="1.26273"
                           yFract="0.28153762"
                           z3="7.51402"
                           zFract="0.34571326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5267"
                           xFract="0.28007821"
                           y3="3.61721"
                           yFract="0.80649124"
                           z3="7.62144"
                           zFract="0.3431303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82407"
                           xFract="0.79307659"
                           y3="1.25656"
                           yFract="0.28016196"
                           z3="7.68293"
                           zFract="0.3462285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12321"
                           xFract="0.78276542"
                           y3="3.61085"
                           yFract="0.80507322"
                           z3="7.79114"
                           zFract="0.34364995"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4792"
                           xFract="0.58686461"
                           y3="2.51296"
                           yFract="0.56028824"
                           z3="9.86133"
                           zFract="0.44783596"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.91295"
                           xFract="0.07848929"
                           y3="2.62321"
                           yFract="0.58486952"
                           z3="9.85239"
                           zFract="0.45463526"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44907"
                           xFract="0.95562166"
                           y3="4.36242"
                           yFract="0.97264287"
                           z3="8.89913"
                           zFract="0.39081023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.83665"
                           xFract="0.44710868"
                           y3="4.39354"
                           yFract="0.97958137"
                           z3="8.93512"
                           zFract="0.39999334"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.40434"
                           xFract="0.41620436"
                           y3="2.17854"
                           yFract="0.48572613"
                           z3="9.10296"
                           zFract="0.41573917"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06716"
                           xFract="0.13599289"
                           y3="0.63316"
                           yFract="0.14116902"
                           z3="5.31925"
                           zFract="0.24666371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35887"
                           xFract="0.1394075"
                           y3="2.85093"
                           yFract="0.63564186"
                           z3="5.50192"
                           zFract="0.24784536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65336"
                           xFract="0.63610712"
                           y3="0.63202"
                           yFract="0.14091485"
                           z3="5.47785"
                           zFract="0.24668103"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9463"
                           xFract="0.63976952"
                           y3="2.8497"
                           yFract="0.63536762"
                           z3="5.67931"
                           zFract="0.24874522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22948"
                           xFract="0.29284188"
                           y3="1.24418"
                           yFract="0.27740172"
                           z3="7.54981"
                           zFract="0.34745934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5450"
                           xFract="0.27906703"
                           y3="3.65817"
                           yFract="0.81562366"
                           z3="7.56722"
                           zFract="0.34045264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8350"
                           xFract="0.79459994"
                           y3="1.26187"
                           yFract="0.28134587"
                           z3="7.65746"
                           zFract="0.34498719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11809"
                           xFract="0.77939329"
                           y3="3.6323"
                           yFract="0.8098557"
                           z3="7.77927"
                           zFract="0.34306923"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.52984"
                           xFract="0.61363066"
                           y3="2.36011"
                           yFract="0.52620889"
                           z3="10.01094"
                           zFract="0.45499917"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.8421"
                           xFract="0.07102141"
                           y3="2.56712"
                           yFract="0.57236373"
                           z3="10.00493"
                           zFract="0.46212558"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46291"
                           xFract="0.95133595"
                           y3="4.4251"
                           yFract="0.98661797"
                           z3="8.83832"
                           zFract="0.38779845"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27945"
                           xFract="0.43943671"
                           y3="0.01123"
                           yFract="0.00250383"
                           z3="8.48887"
                           zFract="0.39365061"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.37283"
                           xFract="0.4105968"
                           y3="2.17418"
                           yFract="0.48475403"
                           z3="9.11831"
                           zFract="0.41656112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06864"
                           xFract="0.1355149"
                           y3="0.64004"
                           yFract="0.14270298"
                           z3="5.30367"
                           zFract="0.24591336"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35804"
                           xFract="0.13978569"
                           y3="2.84608"
                           yFract="0.6345605"
                           z3="5.50259"
                           zFract="0.24788744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65168"
                           xFract="0.63543693"
                           y3="0.63513"
                           yFract="0.14160825"
                           z3="5.4681"
                           zFract="0.24622097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9484"
                           xFract="0.64046428"
                           y3="2.8471"
                           yFract="0.63478792"
                           z3="5.67481"
                           zFract="0.24853133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2282"
                           xFract="0.28847179"
                           y3="1.2813"
                           yFract="0.28567798"
                           z3="7.54468"
                           zFract="0.34715916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54637"
                           xFract="0.28035144"
                           y3="3.64899"
                           yFract="0.81357689"
                           z3="7.57499"
                           zFract="0.34083037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83403"
                           xFract="0.79071959"
                           y3="1.29512"
                           yFract="0.28875928"
                           z3="7.64934"
                           zFract="0.3445516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12033"
                           xFract="0.78077482"
                           y3="3.62376"
                           yFract="0.80795163"
                           z3="7.79629"
                           zFract="0.34387952"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.52398"
                           xFract="0.61698688"
                           y3="2.31969"
                           yFract="0.51719686"
                           z3="10.01574"
                           zFract="0.4553099"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82343"
                           xFract="0.06872804"
                           y3="2.55527"
                           yFract="0.56972166"
                           z3="10.03778"
                           zFract="0.4637481"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46662"
                           xFract="0.95254965"
                           y3="4.42063"
                           yFract="0.98562134"
                           z3="8.82294"
                           zFract="0.38707005"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.28606"
                           xFract="0.44106224"
                           y3="0.0081"
                           yFract="0.00180597"
                           z3="8.46493"
                           zFract="0.392508"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.38316"
                           xFract="0.41229957"
                           y3="2.17683"
                           yFract="0.48534487"
                           z3="9.1546"
                           zFract="0.41823795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07308"
                           xFract="0.13408207"
                           y3="0.66067"
                           yFract="0.14730264"
                           z3="5.25693"
                           zFract="0.24366232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35555"
                           xFract="0.14091914"
                           y3="2.83154"
                           yFract="0.63131867"
                           z3="5.50459"
                           zFract="0.24801321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64663"
                           xFract="0.6334244"
                           y3="0.64446"
                           yFract="0.14368846"
                           z3="5.43884"
                           zFract="0.24484036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95471"
                           xFract="0.64255158"
                           y3="2.83929"
                           yFract="0.63304661"
                           z3="5.6613"
                           zFract="0.24788917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22436"
                           xFract="0.2753593"
                           y3="1.39268"
                           yFract="0.3105112"
                           z3="7.5293"
                           zFract="0.34625906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5505"
                           xFract="0.28420521"
                           y3="3.62148"
                           yFract="0.80744328"
                           z3="7.59833"
                           zFract="0.34196487"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83109"
                           xFract="0.77907496"
                           y3="1.39485"
                           yFract="0.31099502"
                           z3="7.62498"
                           zFract="0.34324496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12706"
                           xFract="0.78491912"
                           y3="3.59816"
                           yFract="0.80224386"
                           z3="7.84735"
                           zFract="0.34631031"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.50639"
                           xFract="0.62705474"
                           y3="2.19842"
                           yFract="0.49015857"
                           z3="10.03014"
                           zFract="0.45624215"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.76745"
                           xFract="0.06185374"
                           y3="2.51972"
                           yFract="0.56179545"
                           z3="10.13635"
                           zFract="0.46861654"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47773"
                           xFract="0.9561891"
                           y3="4.4072"
                           yFract="0.982627"
                           z3="8.7768"
                           zFract="0.38488494"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.3059"
                           xFract="0.44594298"
                           y3="-0.00131"
                           yFract="-0.00029208"
                           z3="8.39312"
                           zFract="0.38908066"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41413"
                           xFract="0.41740181"
                           y3="2.1848"
                           yFract="0.48712186"
                           z3="9.26346"
                           zFract="0.42326797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07401"
                           xFract="0.13378319"
                           y3="0.66498"
                           yFract="0.14826359"
                           z3="5.24718"
                           zFract="0.24319273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35503"
                           xFract="0.14115513"
                           y3="2.82851"
                           yFract="0.6306431"
                           z3="5.5050"
                           zFract="0.2480391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64558"
                           xFract="0.63300484"
                           y3="0.64641"
                           yFract="0.14412323"
                           z3="5.43274"
                           zFract="0.24455252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95603"
                           xFract="0.64298781"
                           y3="2.83766"
                           yFract="0.63268318"
                           z3="5.65848"
                           zFract="0.24775513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22356"
                           xFract="0.27262355"
                           y3="1.41592"
                           yFract="0.31569278"
                           z3="7.52609"
                           zFract="0.34607121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55136"
                           xFract="0.28500897"
                           y3="3.61574"
                           yFract="0.80616349"
                           z3="7.60319"
                           zFract="0.34220112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83048"
                           xFract="0.77664583"
                           y3="1.41566"
                           yFract="0.31563481"
                           z3="7.6199"
                           zFract="0.34297245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12846"
                           xFract="0.78578396"
                           y3="3.59281"
                           yFract="0.80105103"
                           z3="7.8580"
                           zFract="0.34681735"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.50273"
                           xFract="0.62915592"
                           y3="2.17313"
                           yFract="0.48451992"
                           z3="10.03314"
                           zFract="0.45643639"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.75577"
                           xFract="0.06041974"
                           y3="2.5123"
                           yFract="0.56014109"
                           z3="10.15691"
                           zFract="0.46963203"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48005"
                           xFract="0.9569486"
                           y3="4.4044"
                           yFract="0.98200271"
                           z3="8.76718"
                           zFract="0.38442934"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.31004"
                           xFract="0.44696105"
                           y3="-0.00327"
                           yFract="-0.00072908"
                           z3="8.37814"
                           zFract="0.38836568"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42059"
                           xFract="0.41846635"
                           y3="2.18646"
                           yFract="0.48749197"
                           z3="9.28617"
                           zFract="0.42431733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07119"
                           xFract="0.13405986"
                           y3="0.65758"
                           yFract="0.14661369"
                           z3="5.25062"
                           zFract="0.24337542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3559"
                           xFract="0.13979955"
                           y3="2.84223"
                           yFract="0.63370211"
                           z3="5.50336"
                           zFract="0.24793635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64489"
                           xFract="0.63372995"
                           y3="0.63868"
                           yFract="0.14239976"
                           z3="5.44008"
                           zFract="0.2449135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95777"
                           xFract="0.64160051"
                           y3="2.85318"
                           yFract="0.63614351"
                           z3="5.64548"
                           zFract="0.24711124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22138"
                           xFract="0.27022185"
                           y3="1.43375"
                           yFract="0.31966815"
                           z3="7.52525"
                           zFract="0.34600812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55755"
                           xFract="0.28365569"
                           y3="3.6387"
                           yFract="0.81128264"
                           z3="7.61579"
                           zFract="0.342739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8333"
                           xFract="0.77676121"
                           y3="1.41953"
                           yFract="0.31649766"
                           z3="7.62019"
                           zFract="0.34297152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13798"
                           xFract="0.78549761"
                           y3="3.61196"
                           yFract="0.8053207"
                           z3="7.88902"
                           zFract="0.34822048"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.50946"
                           xFract="0.63686532"
                           y3="2.11543"
                           yFract="0.47165516"
                           z3="10.0431"
                           zFract="0.45698295"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.7499"
                           xFract="0.05996127"
                           y3="2.50621"
                           yFract="0.55878327"
                           z3="10.20546"
                           zFract="0.47194825"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48081"
                           xFract="0.95769193"
                           y3="4.39903"
                           yFract="0.98080542"
                           z3="8.73055"
                           zFract="0.38270902"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.31325"
                           xFract="0.4488855"
                           y3="-0.01501"
                           yFract="-0.00334662"
                           z3="8.33677"
                           zFract="0.38642545"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39425"
                           xFract="0.41392937"
                           y3="2.18146"
                           yFract="0.48637718"
                           z3="9.34004"
                           zFract="0.42694163"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06563"
                           xFract="0.13460424"
                           y3="0.6430"
                           yFract="0.14336294"
                           z3="5.25742"
                           zFract="0.24373643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35763"
                           xFract="0.13712867"
                           y3="2.86929"
                           yFract="0.63973539"
                           z3="5.50013"
                           zFract="0.24773388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64354"
                           xFract="0.63516155"
                           y3="0.62344"
                           yFract="0.13900186"
                           z3="5.45455"
                           zFract="0.24562511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96121"
                           xFract="0.63886595"
                           y3="2.88379"
                           yFract="0.6429683"
                           z3="5.61984"
                           zFract="0.24584128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21708"
                           xFract="0.26548448"
                           y3="1.46892"
                           yFract="0.32750963"
                           z3="7.5236"
                           zFract="0.34588399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56977"
                           xFract="0.28098927"
                           y3="3.68398"
                           yFract="0.82137825"
                           z3="7.64064"
                           zFract="0.34379978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83885"
                           xFract="0.77698456"
                           y3="1.42718"
                           yFract="0.3182033"
                           z3="7.62076"
                           zFract="0.3429696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15678"
                           xFract="0.78493627"
                           y3="3.64974"
                           yFract="0.81374411"
                           z3="7.95023"
                           zFract="0.35098916"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.52275"
                           xFract="0.65207576"
                           y3="2.00161"
                           yFract="0.44627791"
                           z3="10.06274"
                           zFract="0.45806071"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.73833"
                           xFract="0.05905831"
                           y3="2.4942"
                           yFract="0.55610552"
                           z3="10.30122"
                           zFract="0.47651674"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48232"
                           xFract="0.9591589"
                           y3="4.38845"
                           yFract="0.97844651"
                           z3="8.65829"
                           zFract="0.37931531"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.31958"
                           xFract="0.45268037"
                           y3="-0.03816"
                           yFract="-0.00850813"
                           z3="8.25516"
                           zFract="0.38259797"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.3423"
                           xFract="0.40497989"
                           y3="2.17161"
                           yFract="0.48418103"
                           z3="9.4463"
                           zFract="0.4321181"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06021"
                           xFract="0.13335426"
                           y3="0.64482"
                           yFract="0.14376873"
                           z3="5.27725"
                           zFract="0.24468401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36052"
                           xFract="0.13571381"
                           y3="2.88706"
                           yFract="0.64369738"
                           z3="5.50526"
                           zFract="0.24793774"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64393"
                           xFract="0.63492486"
                           y3="0.62625"
                           yFract="0.13962837"
                           z3="5.47606"
                           zFract="0.24663348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95959"
                           xFract="0.63726221"
                           y3="2.89541"
                           yFract="0.64555909"
                           z3="5.62674"
                           zFract="0.24615188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22377"
                           xFract="0.26635803"
                           y3="1.4727"
                           yFract="0.32835242"
                           z3="7.52221"
                           zFract="0.34579283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60965"
                           xFract="0.28757973"
                           y3="3.69406"
                           yFract="0.82362568"
                           z3="7.6344"
                           zFract="0.34337366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84147"
                           xFract="0.77587623"
                           y3="1.44172"
                           yFract="0.32144513"
                           z3="7.62649"
                           zFract="0.34320793"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17168"
                           xFract="0.7877891"
                           y3="3.64999"
                           yFract="0.81379985"
                           z3="7.9574"
                           zFract="0.35128381"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.51015"
                           xFract="0.65818383"
                           y3="1.92468"
                           yFract="0.42912564"
                           z3="10.03993"
                           zFract="0.45715007"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.76978"
                           xFract="0.06357475"
                           y3="2.50828"
                           yFract="0.55924479"
                           z3="10.35833"
                           zFract="0.47909519"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47289"
                           xFract="0.95696264"
                           y3="4.39181"
                           yFract="0.97919565"
                           z3="8.64075"
                           zFract="0.3785099"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29322"
                           xFract="0.4478752"
                           y3="-0.04078"
                           yFract="-0.00909229"
                           z3="8.22942"
                           zFract="0.38146478"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.28655"
                           xFract="0.39610651"
                           y3="2.15446"
                           yFract="0.48035727"
                           z3="9.54897"
                           zFract="0.43714846"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04394"
                           xFract="0.12960129"
                           y3="0.65029"
                           yFract="0.14498832"
                           z3="5.33675"
                           zFract="0.24752722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3692"
                           xFract="0.13147229"
                           y3="2.94036"
                           yFract="0.65558112"
                           z3="5.52064"
                           zFract="0.24854883"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6451"
                           xFract="0.63421258"
                           y3="0.6347"
                           yFract="0.14151238"
                           z3="5.54059"
                           zFract="0.24965855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95473"
                           xFract="0.63244989"
                           y3="2.93028"
                           yFract="0.65333369"
                           z3="5.64746"
                           zFract="0.2470846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24384"
                           xFract="0.26897759"
                           y3="1.48405"
                           yFract="0.33088301"
                           z3="7.51802"
                           zFract="0.34551841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.72928"
                           xFract="0.30734916"
                           y3="3.7243"
                           yFract="0.83036797"
                           z3="7.61568"
                           zFract="0.34209532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84932"
                           xFract="0.77254933"
                           y3="1.48534"
                           yFract="0.33117063"
                           z3="7.64369"
                           zFract="0.3439234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21637"
                           xFract="0.79634679"
                           y3="3.65073"
                           yFract="0.81396484"
                           z3="7.97891"
                           zFract="0.35216781"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.47235"
                           xFract="0.67650805"
                           y3="1.69389"
                           yFract="0.37766882"
                           z3="9.97148"
                           zFract="0.45441719"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86412"
                           xFract="0.07711992"
                           y3="2.55054"
                           yFract="0.56866706"
                           z3="10.52967"
                           zFract="0.486831"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4446"
                           xFract="0.95037496"
                           y3="4.40188"
                           yFract="0.98144085"
                           z3="8.58811"
                           zFract="0.37609276"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21414"
                           xFract="0.43345746"
                           y3="-0.04862"
                           yFract="-0.01084029"
                           z3="8.1522"
                           zFract="0.37806516"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.11932"
                           xFract="0.36948913"
                           y3="2.10302"
                           yFract="0.46888823"
                           z3="9.85698"
                           zFract="0.45223946"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04271"
                           xFract="0.12901809"
                           y3="0.6534"
                           yFract="0.14568172"
                           z3="5.34071"
                           zFract="0.24771229"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36997"
                           xFract="0.13117024"
                           y3="2.94442"
                           yFract="0.65648634"
                           z3="5.52229"
                           zFract="0.24861763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64511"
                           xFract="0.63395352"
                           y3="0.63705"
                           yFract="0.14203633"
                           z3="5.5457"
                           zFract="0.24989553"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95512"
                           xFract="0.63230761"
                           y3="2.93224"
                           yFract="0.65377069"
                           z3="5.64863"
                           zFract="0.24713537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24685"
                           xFract="0.26931517"
                           y3="1.48625"
                           yFract="0.33137352"
                           z3="7.51765"
                           zFract="0.3454886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.73488"
                           xFract="0.30845735"
                           y3="3.72407"
                           yFract="0.83031669"
                           z3="7.61338"
                           zFract="0.3419711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8503"
                           xFract="0.77231454"
                           y3="1.48916"
                           yFract="0.33202233"
                           z3="7.64745"
                           zFract="0.34409147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21966"
                           xFract="0.79718165"
                           y3="3.64894"
                           yFract="0.81356575"
                           z3="7.97984"
                           zFract="0.35220515"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.47601"
                           xFract="0.68012546"
                           y3="1.66769"
                           yFract="0.37182729"
                           z3="9.96126"
                           zFract="0.45396852"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87017"
                           xFract="0.07747437"
                           y3="2.55788"
                           yFract="0.57030358"
                           z3="10.54705"
                           zFract="0.48762075"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4448"
                           xFract="0.95033699"
                           y3="4.40257"
                           yFract="0.9815947"
                           z3="8.58382"
                           zFract="0.37588876"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.20878"
                           xFract="0.4323257"
                           y3="-0.04776"
                           yFract="-0.01064854"
                           z3="8.14875"
                           zFract="0.37791653"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.09807"
                           xFract="0.36582292"
                           y3="2.09904"
                           yFract="0.46800086"
                           z3="9.89104"
                           zFract="0.45391334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03901"
                           xFract="0.12726323"
                           y3="0.66276"
                           yFract="0.14776862"
                           z3="5.35259"
                           zFract="0.24826747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37229"
                           xFract="0.1302627"
                           y3="2.95663"
                           yFract="0.65920867"
                           z3="5.52726"
                           zFract="0.24882488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64513"
                           xFract="0.63317661"
                           y3="0.64408"
                           yFract="0.14360374"
                           z3="5.56103"
                           zFract="0.25060654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9563"
                           xFract="0.63188158"
                           y3="2.93813"
                           yFract="0.65508392"
                           z3="5.65214"
                           zFract="0.24728762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25588"
                           xFract="0.27032793"
                           y3="1.49285"
                           yFract="0.33284505"
                           z3="7.51656"
                           zFract="0.34540013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.75171"
                           xFract="0.31178771"
                           y3="3.72338"
                           yFract="0.83016285"
                           z3="7.60647"
                           zFract="0.34159789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85321"
                           xFract="0.77160435"
                           y3="1.50062"
                           yFract="0.33457745"
                           z3="7.65871"
                           zFract="0.34459484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22951"
                           xFract="0.79968234"
                           y3="3.64357"
                           yFract="0.81236845"
                           z3="7.98263"
                           zFract="0.35231725"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.48697"
                           xFract="0.69097384"
                           y3="1.58909"
                           yFract="0.35430267"
                           z3="9.93059"
                           zFract="0.45262209"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.88833"
                           xFract="0.07854297"
                           y3="2.57987"
                           yFract="0.57520646"
                           z3="10.59916"
                           zFract="0.48998859"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4454"
                           xFract="0.95022087"
                           y3="4.40466"
                           yFract="0.98206068"
                           z3="8.57095"
                           zFract="0.37527672"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1927"
                           xFract="0.42892821"
                           y3="-0.04516"
                           yFract="-0.01006885"
                           z3="8.13842"
                           zFract="0.37747153"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.0343"
                           xFract="0.35482263"
                           y3="2.08708"
                           yFract="0.46533426"
                           z3="9.99322"
                           zFract="0.45893507"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03162"
                           xFract="0.12375766"
                           y3="0.68146"
                           yFract="0.15193796"
                           z3="5.37634"
                           zFract="0.24937736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37691"
                           xFract="0.12844374"
                           y3="2.98105"
                           yFract="0.66465334"
                           z3="5.53719"
                           zFract="0.24923896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64517"
                           xFract="0.63162281"
                           y3="0.65814"
                           yFract="0.14673855"
                           z3="5.5917"
                           zFract="0.25202902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95865"
                           xFract="0.6310287"
                           y3="2.9499"
                           yFract="0.65770815"
                           z3="5.65917"
                           zFract="0.24759265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27393"
                           xFract="0.27235149"
                           y3="1.50605"
                           yFract="0.33578812"
                           z3="7.51438"
                           zFract="0.34522322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.78536"
                           xFract="0.31844539"
                           y3="3.72201"
                           yFract="0.8298574"
                           z3="7.59265"
                           zFract="0.34085147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85905"
                           xFract="0.77018896"
                           y3="1.52353"
                           yFract="0.33968545"
                           z3="7.68124"
                           zFract="0.34560201"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24923"
                           xFract="0.80468649"
                           y3="3.63284"
                           yFract="0.8099761"
                           z3="7.9882"
                           zFract="0.35254089"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.5089"
                           xFract="0.71267475"
                           y3="1.43187"
                           yFract="0.31924898"
                           z3="9.86924"
                           zFract="0.44992876"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.92465"
                           xFract="0.08067905"
                           y3="2.62386"
                           yFract="0.58501445"
                           z3="10.70339"
                           zFract="0.49472472"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4466"
                           xFract="0.94998974"
                           y3="4.40883"
                           yFract="0.98299042"
                           z3="8.54521"
                           zFract="0.37405267"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.16053"
                           xFract="0.42213129"
                           y3="-0.03996"
                           yFract="-0.00890946"
                           z3="8.11775"
                           zFract="0.37658109"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.90678"
                           xFract="0.3328248"
                           y3="2.06317"
                           yFract="0.4600033"
                           z3="10.19757"
                           zFract="0.46897798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03608"
                           xFract="0.12587269"
                           y3="0.67018"
                           yFract="0.14942298"
                           z3="5.36202"
                           zFract="0.24870815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37412"
                           xFract="0.12953918"
                           y3="2.96633"
                           yFract="0.66137138"
                           z3="5.5312"
                           zFract="0.24898916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64515"
                           xFract="0.63255964"
                           y3="0.64967"
                           yFract="0.14485008"
                           z3="5.57321"
                           zFract="0.25117142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95723"
                           xFract="0.63154161"
                           y3="2.94281"
                           yFract="0.65612737"
                           z3="5.65493"
                           zFract="0.24740867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26305"
                           xFract="0.27113213"
                           y3="1.49809"
                           yFract="0.33401336"
                           z3="7.51569"
                           zFract="0.34532967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.76507"
                           xFract="0.31443056"
                           y3="3.72284"
                           yFract="0.83004245"
                           z3="7.60098"
                           zFract="0.34130139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85553"
                           xFract="0.77104221"
                           y3="1.50972"
                           yFract="0.33660638"
                           z3="7.66766"
                           zFract="0.34499494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23734"
                           xFract="0.80166924"
                           y3="3.63931"
                           yFract="0.81141865"
                           z3="7.98484"
                           zFract="0.35240597"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.49568"
                           xFract="0.69959246"
                           y3="1.52665"
                           yFract="0.34038108"
                           z3="9.90622"
                           zFract="0.4515522"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.90276"
                           xFract="0.07939245"
                           y3="2.59734"
                           yFract="0.57910156"
                           z3="10.64056"
                           zFract="0.49186976"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44588"
                           xFract="0.9501293"
                           y3="4.40632"
                           yFract="0.98243079"
                           z3="8.56073"
                           zFract="0.3747907"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.17992"
                           xFract="0.42622757"
                           y3="-0.04309"
                           yFract="-0.00960732"
                           z3="8.13021"
                           zFract="0.37711785"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.98365"
                           xFract="0.34608449"
                           y3="2.07759"
                           yFract="0.46321838"
                           z3="10.07438"
                           zFract="0.46292373"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03689"
                           xFract="0.1252674"
                           y3="0.67704"
                           yFract="0.15095248"
                           z3="5.35779"
                           zFract="0.24849491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37412"
                           xFract="0.12973576"
                           y3="2.96456"
                           yFract="0.66097674"
                           z3="5.53127"
                           zFract="0.24899542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64498"
                           xFract="0.63209475"
                           y3="0.65356"
                           yFract="0.14571739"
                           z3="5.57057"
                           zFract="0.25104094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95978"
                           xFract="0.63235668"
                           y3="2.93991"
                           yFract="0.65548079"
                           z3="5.65194"
                           zFract="0.24726518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26639"
                           xFract="0.27149353"
                           y3="1.50065"
                           yFract="0.33458414"
                           z3="7.51584"
                           zFract="0.34532283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.74962"
                           xFract="0.31235878"
                           y3="3.7146"
                           yFract="0.82820527"
                           z3="7.59859"
                           zFract="0.34124704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85674"
                           xFract="0.77138498"
                           y3="1.50874"
                           yFract="0.33638788"
                           z3="7.67122"
                           zFract="0.34516094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23406"
                           xFract="0.80144049"
                           y3="3.63566"
                           yFract="0.81060484"
                           z3="7.98205"
                           zFract="0.35228998"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.50676"
                           xFract="0.70317836"
                           y3="1.51365"
                           yFract="0.33748261"
                           z3="9.89896"
                           zFract="0.45119964"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.89398"
                           xFract="0.07652331"
                           y3="2.60789"
                           yFract="0.58145378"
                           z3="10.65232"
                           zFract="0.49243196"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45386"
                           xFract="0.95182089"
                           y3="4.40498"
                           yFract="0.98213203"
                           z3="8.56079"
                           zFract="0.37477274"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.18668"
                           xFract="0.42694806"
                           y3="-0.03781"
                           yFract="-0.0084301"
                           z3="8.14033"
                           zFract="0.37756668"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.97594"
                           xFract="0.34475385"
                           y3="2.07615"
                           yFract="0.46289731"
                           z3="10.08934"
                           zFract="0.46365374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03934"
                           xFract="0.12345651"
                           y3="0.69761"
                           yFract="0.15553876"
                           z3="5.34509"
                           zFract="0.24785469"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37412"
                           xFract="0.13032773"
                           y3="2.95923"
                           yFract="0.65978837"
                           z3="5.53148"
                           zFract="0.24901422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64448"
                           xFract="0.63069976"
                           y3="0.66525"
                           yFract="0.14832379"
                           z3="5.56263"
                           zFract="0.25064849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96744"
                           xFract="0.63480382"
                           y3="2.93121"
                           yFract="0.65354104"
                           z3="5.64297"
                           zFract="0.24683467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27641"
                           xFract="0.27257884"
                           y3="1.50832"
                           yFract="0.33629424"
                           z3="7.51629"
                           zFract="0.34530233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.70328"
                           xFract="0.30614537"
                           y3="3.68988"
                           yFract="0.82269371"
                           z3="7.59143"
                           zFract="0.34108445"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86037"
                           xFract="0.77241106"
                           y3="1.50582"
                           yFract="0.33573684"
                           z3="7.68191"
                           zFract="0.34565937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22421"
                           xFract="0.80075344"
                           y3="3.6247"
                           yFract="0.80816121"
                           z3="7.97367"
                           zFract="0.35194159"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.54001"
                           xFract="0.71393575"
                           y3="1.47467"
                           yFract="0.32879165"
                           z3="9.87718"
                           zFract="0.45014188"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86765"
                           xFract="0.06791895"
                           y3="2.63953"
                           yFract="0.58850822"
                           z3="10.68759"
                           zFract="0.49411806"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47781"
                           xFract="0.9568976"
                           y3="4.40096"
                           yFract="0.98123573"
                           z3="8.56097"
                           zFract="0.37471883"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.20694"
                           xFract="0.42910457"
                           y3="-0.02196"
                           yFract="-0.00489619"
                           z3="8.17069"
                           zFract="0.37891321"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.9528"
                           xFract="0.34075779"
                           y3="2.07185"
                           yFract="0.46193859"
                           z3="10.13421"
                           zFract="0.46584329"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04423"
                           xFract="0.11983168"
                           y3="0.73876"
                           yFract="0.16471354"
                           z3="5.3197"
                           zFract="0.24657473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37411"
                           xFract="0.13150749"
                           y3="2.94859"
                           yFract="0.65741608"
                           z3="5.53188"
                           zFract="0.24905088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64347"
                           xFract="0.62790787"
                           y3="0.68863"
                           yFract="0.15353658"
                           z3="5.54674"
                           zFract="0.24986315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98275"
                           xFract="0.63969617"
                           y3="2.91381"
                           yFract="0.64966155"
                           z3="5.62502"
                           zFract="0.24597322"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29646"
                           xFract="0.27475028"
                           y3="1.52367"
                           yFract="0.33971666"
                           z3="7.51717"
                           zFract="0.34526033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61059"
                           xFract="0.29371661"
                           y3="3.64044"
                           yFract="0.81167059"
                           z3="7.57711"
                           zFract="0.3407593"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86764"
                           xFract="0.77446628"
                           y3="1.49997"
                           yFract="0.33443252"
                           z3="7.70329"
                           zFract="0.34665622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20451"
                           xFract="0.79937823"
                           y3="3.60279"
                           yFract="0.80327617"
                           z3="7.95693"
                           zFract="0.35124575"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60649"
                           xFract="0.7354489"
                           y3="1.39669"
                           yFract="0.31140527"
                           z3="9.83362"
                           zFract="0.44802645"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.8150"
                           xFract="0.05071327"
                           y3="2.7028"
                           yFract="0.60261487"
                           z3="10.75815"
                           zFract="0.49749119"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5257"
                           xFract="0.96704795"
                           y3="4.39293"
                           yFract="0.97944537"
                           z3="8.56132"
                           zFract="0.37461056"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24748"
                           xFract="0.43342257"
                           y3="0.00973"
                           yFract="0.0021694"
                           z3="8.2314"
                           zFract="0.38160576"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.90652"
                           xFract="0.33276565"
                           y3="2.06325"
                           yFract="0.46002114"
                           z3="10.22395"
                           zFract="0.4702224"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04263"
                           xFract="0.12101614"
                           y3="0.72531"
                           yFract="0.16171474"
                           z3="5.3280"
                           zFract="0.24699315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37411"
                           xFract="0.131121"
                           y3="2.95207"
                           yFract="0.65819198"
                           z3="5.53175"
                           zFract="0.24903894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6438"
                           xFract="0.62882018"
                           y3="0.68099"
                           yFract="0.15183317"
                           z3="5.55193"
                           zFract="0.25011967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97774"
                           xFract="0.63809676"
                           y3="2.91949"
                           yFract="0.65092796"
                           z3="5.63089"
                           zFract="0.24625496"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28991"
                           xFract="0.27404151"
                           y3="1.51865"
                           yFract="0.33859741"
                           z3="7.51688"
                           zFract="0.34527394"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64089"
                           xFract="0.29777972"
                           y3="3.6566"
                           yFract="0.81527362"
                           z3="7.58179"
                           zFract="0.34086554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86526"
                           xFract="0.77379403"
                           y3="1.50188"
                           yFract="0.33485838"
                           z3="7.69631"
                           zFract="0.34633079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21095"
                           xFract="0.79982807"
                           y3="3.60995"
                           yFract="0.80487256"
                           z3="7.9624"
                           zFract="0.35147311"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.58476"
                           xFract="0.72841688"
                           y3="1.42218"
                           yFract="0.31708851"
                           z3="9.84786"
                           zFract="0.44871799"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.83221"
                           xFract="0.05633834"
                           y3="2.68211"
                           yFract="0.59800184"
                           z3="10.73509"
                           zFract="0.49638881"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.51004"
                           xFract="0.96372833"
                           y3="4.39556"
                           yFract="0.98003175"
                           z3="8.56121"
                           zFract="0.37464616"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23423"
                           xFract="0.43201157"
                           y3="-0.00063"
                           yFract="-0.00014046"
                           z3="8.21156"
                           zFract="0.38072585"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.92165"
                           xFract="0.33537864"
                           y3="2.06606"
                           yFract="0.46064765"
                           z3="10.19461"
                           zFract="0.46879068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04685"
                           xFract="0.1211956"
                           y3="0.73104"
                           yFract="0.16299229"
                           z3="5.32085"
                           zFract="0.24663428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37346"
                           xFract="0.13128854"
                           y3="2.94943"
                           yFract="0.65760336"
                           z3="5.52643"
                           zFract="0.24879439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6445"
                           xFract="0.62843463"
                           y3="0.68568"
                           yFract="0.15287885"
                           z3="5.54231"
                           zFract="0.24965624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9797"
                           xFract="0.6388122"
                           y3="2.91646"
                           yFract="0.65025239"
                           z3="5.6286"
                           zFract="0.24614639"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29306"
                           xFract="0.27562784"
                           y3="1.50985"
                           yFract="0.33663536"
                           z3="7.51815"
                           zFract="0.34533942"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63201"
                           xFract="0.29638726"
                           y3="3.65368"
                           yFract="0.81462257"
                           z3="7.58697"
                           zFract="0.34114027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86878"
                           xFract="0.77499876"
                           y3="1.49716"
                           yFract="0.33380601"
                           z3="7.68698"
                           zFract="0.34588861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19846"
                           xFract="0.79712018"
                           y3="3.61259"
                           yFract="0.80546117"
                           z3="7.95641"
                           zFract="0.35122232"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.58722"
                           xFract="0.72933672"
                           y3="1.41818"
                           yFract="0.31619667"
                           z3="9.85713"
                           zFract="0.44915465"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.84051"
                           xFract="0.05722662"
                           y3="2.68856"
                           yFract="0.59943993"
                           z3="10.74447"
                           zFract="0.49679635"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.51856"
                           xFract="0.96659606"
                           y3="4.38457"
                           yFract="0.97758142"
                           z3="8.56233"
                           zFract="0.37469274"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23935"
                           xFract="0.43300585"
                           y3="-0.00067"
                           yFract="-0.00014938"
                           z3="8.22227"
                           zFract="0.38121611"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.90335"
                           xFract="0.33093334"
                           y3="2.07423"
                           yFract="0.46246923"
                           z3="10.2192"
                           zFract="0.46998925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05476"
                           xFract="0.12153314"
                           y3="0.74177"
                           yFract="0.16538465"
                           z3="5.30747"
                           zFract="0.24596268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37223"
                           xFract="0.13160161"
                           y3="2.94447"
                           yFract="0.65649749"
                           z3="5.51648"
                           zFract="0.24833708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64582"
                           xFract="0.62771359"
                           y3="0.69447"
                           yFract="0.15483867"
                           z3="5.52427"
                           zFract="0.24878717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98338"
                           xFract="0.64015449"
                           y3="2.91078"
                           yFract="0.64898598"
                           z3="5.6243"
                           zFract="0.24594252"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29896"
                           xFract="0.27860101"
                           y3="1.49335"
                           yFract="0.33295653"
                           z3="7.52053"
                           zFract="0.34546217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61538"
                           xFract="0.29378082"
                           y3="3.6482"
                           yFract="0.81340076"
                           z3="7.59668"
                           zFract="0.34165523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87538"
                           xFract="0.77725874"
                           y3="1.4883"
                           yFract="0.33183059"
                           z3="7.66951"
                           zFract="0.34506066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17506"
                           xFract="0.79204653"
                           y3="3.61754"
                           yFract="0.80656482"
                           z3="7.9452"
                           zFract="0.35075303"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59182"
                           xFract="0.731059"
                           y3="1.41068"
                           yFract="0.31452447"
                           z3="9.8745"
                           zFract="0.44997289"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.85606"
                           xFract="0.05889125"
                           y3="2.70064"
                           yFract="0.60213328"
                           z3="10.76204"
                           zFract="0.49755973"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.53453"
                           xFract="0.97196808"
                           y3="4.3640"
                           yFract="0.97299515"
                           z3="8.56442"
                           zFract="0.37477956"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24895"
                           xFract="0.43486959"
                           y3="-0.00074"
                           yFract="-0.00016499"
                           z3="8.24233"
                           zFract="0.38213435"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.86906"
                           xFract="0.32260372"
                           y3="2.08954"
                           yFract="0.46588274"
                           z3="10.26527"
                           zFract="0.47223481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06281"
                           xFract="0.12317162"
                           y3="0.74103"
                           yFract="0.16521966"
                           z3="5.30037"
                           zFract="0.24560592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37171"
                           xFract="0.13167656"
                           y3="2.94289"
                           yFract="0.65614521"
                           z3="5.50924"
                           zFract="0.24799986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64808"
                           xFract="0.6277207"
                           y3="0.69834"
                           yFract="0.15570152"
                           z3="5.50829"
                           zFract="0.24802073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9826"
                           xFract="0.63994927"
                           y3="2.91127"
                           yFract="0.64909523"
                           z3="5.62412"
                           zFract="0.24593546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30103"
                           xFract="0.28085039"
                           y3="1.4767"
                           yFract="0.32924426"
                           z3="7.52139"
                           zFract="0.34552456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61987"
                           xFract="0.29493207"
                           y3="3.64565"
                           yFract="0.81283221"
                           z3="7.60442"
                           zFract="0.34201147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87963"
                           xFract="0.77935316"
                           y3="1.47684"
                           yFract="0.32927547"
                           z3="7.65918"
                           zFract="0.34458048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15913"
                           xFract="0.7881727"
                           y3="3.62469"
                           yFract="0.80815898"
                           z3="7.9347"
                           zFract="0.35029198"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59213"
                           xFract="0.73075687"
                           y3="1.41394"
                           yFract="0.31525132"
                           z3="9.88595"
                           zFract="0.45050641"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.84634"
                           xFract="0.05424886"
                           y3="2.72552"
                           yFract="0.60768051"
                           z3="10.79166"
                           zFract="0.49894279"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.53481"
                           xFract="0.97410463"
                           y3="4.34525"
                           yFract="0.96881466"
                           z3="8.56936"
                           zFract="0.37504298"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25055"
                           xFract="0.43595302"
                           y3="-0.00771"
                           yFract="-0.00171902"
                           z3="8.25606"
                           zFract="0.38278873"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.86787"
                           xFract="0.32239365"
                           y3="2.08936"
                           yFract="0.46584261"
                           z3="10.28921"
                           zFract="0.4733673"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0796"
                           xFract="0.12659087"
                           y3="0.73947"
                           yFract="0.16487184"
                           z3="5.28557"
                           zFract="0.24486227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37063"
                           xFract="0.13183538"
                           y3="2.93958"
                           yFract="0.65540721"
                           z3="5.49414"
                           zFract="0.24729655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65279"
                           xFract="0.62773501"
                           y3="0.70641"
                           yFract="0.1575008"
                           z3="5.47498"
                           zFract="0.24642311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98097"
                           xFract="0.63952197"
                           y3="2.91228"
                           yFract="0.64932042"
                           z3="5.62373"
                           zFract="0.24592009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30534"
                           xFract="0.28553749"
                           y3="1.4420"
                           yFract="0.32150756"
                           z3="7.52318"
                           zFract="0.34565447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62924"
                           xFract="0.29733331"
                           y3="3.64034"
                           yFract="0.81164829"
                           z3="7.62054"
                           zFract="0.34275335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8885"
                           xFract="0.78372238"
                           y3="1.45294"
                           yFract="0.32394674"
                           z3="7.63766"
                           zFract="0.34358015"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12593"
                           xFract="0.78009935"
                           y3="3.63959"
                           yFract="0.81148108"
                           z3="7.91281"
                           zFract="0.34933079"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59278"
                           xFract="0.73013065"
                           y3="1.42071"
                           yFract="0.31676076"
                           z3="9.9098"
                           zFract="0.45161775"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82607"
                           xFract="0.04456707"
                           y3="2.77741"
                           yFract="0.61924988"
                           z3="10.8534"
                           zFract="0.50182564"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5354"
                           xFract="0.97856012"
                           y3="4.30616"
                           yFract="0.96009917"
                           z3="8.57966"
                           zFract="0.37559221"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25388"
                           xFract="0.43821054"
                           y3="-0.02224"
                           yFract="-0.00495862"
                           z3="8.2847"
                           zFract="0.38415376"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.86539"
                           xFract="0.32195529"
                           y3="2.08899"
                           yFract="0.46576011"
                           z3="10.33913"
                           zFract="0.47572878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.08691"
                           xFract="0.12870935"
                           y3="0.73312"
                           yFract="0.16345605"
                           z3="5.28257"
                           zFract="0.24471033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37065"
                           xFract="0.13185702"
                           y3="2.93942"
                           yFract="0.65537154"
                           z3="5.49226"
                           zFract="0.24720811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65643"
                           xFract="0.62827991"
                           y3="0.70784"
                           yFract="0.15781963"
                           z3="5.46168"
                           zFract="0.24578313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97877"
                           xFract="0.63882232"
                           y3="2.91475"
                           yFract="0.64987113"
                           z3="5.62488"
                           zFract="0.24597653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3061"
                           xFract="0.28690278"
                           y3="1.43103"
                           yFract="0.3190617"
                           z3="7.52155"
                           zFract="0.34559374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63753"
                           xFract="0.29965125"
                           y3="3.6339"
                           yFract="0.81021244"
                           z3="7.62573"
                           zFract="0.3429849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89122"
                           xFract="0.78594749"
                           y3="1.43764"
                           yFract="0.32053546"
                           z3="7.63633"
                           zFract="0.34353514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12066"
                           xFract="0.77873843"
                           y3="3.64267"
                           yFract="0.81216779"
                           z3="7.90076"
                           zFract="0.3487727"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.58947"
                           xFract="0.72841564"
                           y3="1.43039"
                           yFract="0.318919"
                           z3="9.91183"
                           zFract="0.45170684"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.83103"
                           xFract="0.04360793"
                           y3="2.79468"
                           yFract="0.62310039"
                           z3="10.88135"
                           zFract="0.50310031"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.52614"
                           xFract="0.97894115"
                           y3="4.28661"
                           yFract="0.95574031"
                           z3="8.58666"
                           zFract="0.37598162"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25126"
                           xFract="0.43879576"
                           y3="-0.03207"
                           yFract="-0.00715031"
                           z3="8.3009"
                           zFract="0.38494156"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.85341"
                           xFract="0.31861854"
                           y3="2.09818"
                           yFract="0.46780911"
                           z3="10.37155"
                           zFract="0.47727659"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.10884"
                           xFract="0.13506702"
                           y3="0.71405"
                           yFract="0.15920421"
                           z3="5.2736"
                           zFract="0.24425597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37069"
                           xFract="0.13191917"
                           y3="2.93893"
                           yFract="0.65526229"
                           z3="5.48662"
                           zFract="0.24694289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66737"
                           xFract="0.62991847"
                           y3="0.71213"
                           yFract="0.15877613"
                           z3="5.42179"
                           zFract="0.2438636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97217"
                           xFract="0.63672338"
                           y3="2.92216"
                           yFract="0.65152326"
                           z3="5.62833"
                           zFract="0.24614587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30836"
                           xFract="0.29099143"
                           y3="1.39815"
                           yFract="0.31173079"
                           z3="7.51666"
                           zFract="0.34541157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66238"
                           xFract="0.30660009"
                           y3="3.61459"
                           yFract="0.80590709"
                           z3="7.64131"
                           zFract="0.34368003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89939"
                           xFract="0.79262585"
                           y3="1.39173"
                           yFract="0.31029939"
                           z3="7.63235"
                           zFract="0.34340059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10488"
                           xFract="0.77465926"
                           y3="3.65193"
                           yFract="0.8142324"
                           z3="7.8646"
                           zFract="0.34709784"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.57952"
                           xFract="0.72326788"
                           y3="1.45942"
                           yFract="0.32539152"
                           z3="9.9179"
                           zFract="0.45197327"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.84591"
                           xFract="0.04073054"
                           y3="2.84649"
                           yFract="0.63465192"
                           z3="10.96521"
                           zFract="0.50692481"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49836"
                           xFract="0.98008649"
                           y3="4.22794"
                           yFract="0.94265928"
                           z3="8.60763"
                           zFract="0.3771485"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24341"
                           xFract="0.44055335"
                           y3="-0.06156"
                           yFract="-0.01372539"
                           z3="8.34949"
                           zFract="0.38730446"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.81746"
                           xFract="0.30860527"
                           y3="2.12576"
                           yFract="0.47395833"
                           z3="10.46882"
                           zFract="0.48192051"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.15269"
                           xFract="0.14778152"
                           y3="0.6759"
                           yFract="0.15069831"
                           z3="5.25564"
                           zFract="0.24334634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37077"
                           xFract="0.13204237"
                           y3="2.93796"
                           yFract="0.65504602"
                           z3="5.47533"
                           zFract="0.24641196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68923"
                           xFract="0.63319173"
                           y3="0.72071"
                           yFract="0.16068912"
                           z3="5.34202"
                           zFract="0.24002507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95896"
                           xFract="0.63252467"
                           y3="2.93697"
                           yFract="0.65482529"
                           z3="5.63523"
                           zFract="0.24648458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31289"
                           xFract="0.29917288"
                           y3="1.33237"
                           yFract="0.29706452"
                           z3="7.50689"
                           zFract="0.34504771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.71209"
                           xFract="0.32050081"
                           y3="3.57596"
                           yFract="0.79729416"
                           z3="7.67248"
                           zFract="0.34507076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91573"
                           xFract="0.80598258"
                           y3="1.29991"
                           yFract="0.28982725"
                           z3="7.6244"
                           zFract="0.34313195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0733"
                           xFract="0.76649706"
                           y3="3.67045"
                           yFract="0.8183616"
                           z3="7.79228"
                           zFract="0.34374817"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.55963"
                           xFract="0.7129743"
                           y3="1.51748"
                           yFract="0.33833654"
                           z3="9.93005"
                           zFract="0.45250656"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87566"
                           xFract="0.0349727"
                           y3="2.95012"
                           yFract="0.65775721"
                           z3="11.13292"
                           zFract="0.51457335"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44282"
                           xFract="0.98237882"
                           y3="4.11062"
                           yFract="0.91650168"
                           z3="8.64958"
                           zFract="0.37948262"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2277"
                           xFract="0.44406549"
                           y3="-0.12053"
                           yFract="-0.02687331"
                           z3="8.44667"
                           zFract="0.39203027"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.74557"
                           xFract="0.28858065"
                           y3="2.18092"
                           yFract="0.48625678"
                           z3="10.66336"
                           zFract="0.4912083"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.12191"
                           xFract="0.13885772"
                           y3="0.70267"
                           yFract="0.15666693"
                           z3="5.26824"
                           zFract="0.24398454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37071"
                           xFract="0.13195524"
                           y3="2.93864"
                           yFract="0.65519763"
                           z3="5.48325"
                           zFract="0.24678443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67389"
                           xFract="0.63089465"
                           y3="0.71469"
                           yFract="0.15934691"
                           z3="5.39801"
                           zFract="0.2427193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96823"
                           xFract="0.63547188"
                           y3="2.92657"
                           yFract="0.65250651"
                           z3="5.63038"
                           zFract="0.24624653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30971"
                           xFract="0.29343035"
                           y3="1.37854"
                           yFract="0.30735855"
                           z3="7.51375"
                           zFract="0.34530323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6772"
                           xFract="0.31074466"
                           y3="3.60307"
                           yFract="0.8033386"
                           z3="7.65061"
                           zFract="0.344095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90426"
                           xFract="0.79660825"
                           y3="1.36435"
                           yFract="0.30419476"
                           z3="7.62998"
                           zFract="0.34332052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09546"
                           xFract="0.77222504"
                           y3="3.65745"
                           yFract="0.81546313"
                           z3="7.84304"
                           zFract="0.34609926"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.57359"
                           xFract="0.72019895"
                           y3="1.47673"
                           yFract="0.32925095"
                           z3="9.92152"
                           zFract="0.45213215"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.85478"
                           xFract="0.03901354"
                           y3="2.87739"
                           yFract="0.64154136"
                           z3="11.01521"
                           zFract="0.50920509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4818"
                           xFract="0.98076992"
                           y3="4.19296"
                           yFract="0.93486016"
                           z3="8.62014"
                           zFract="0.37784454"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23873"
                           xFract="0.44160104"
                           y3="-0.07914"
                           yFract="-0.01764501"
                           z3="8.37847"
                           zFract="0.38871372"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.79603"
                           xFract="0.30263636"
                           y3="2.1422"
                           yFract="0.47762379"
                           z3="10.52682"
                           zFract="0.48468956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.12494"
                           xFract="0.14079957"
                           y3="0.69046"
                           yFract="0.1539446"
                           z3="5.27713"
                           zFract="0.24441535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37113"
                           xFract="0.13215417"
                           y3="2.93758"
                           yFract="0.65496129"
                           z3="5.49503"
                           zFract="0.24734041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68378"
                           xFract="0.63315652"
                           y3="0.71154"
                           yFract="0.15864458"
                           z3="5.39911"
                           zFract="0.24274788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96828"
                           xFract="0.63598799"
                           y3="2.92201"
                           yFract="0.65148982"
                           z3="5.63259"
                           zFract="0.2463582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30951"
                           xFract="0.29372709"
                           y3="1.37552"
                           yFract="0.30668522"
                           z3="7.50869"
                           zFract="0.34507027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66999"
                           xFract="0.31135987"
                           y3="3.58498"
                           yFract="0.79930526"
                           z3="7.66293"
                           zFract="0.3447269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90648"
                           xFract="0.80002057"
                           y3="1.33749"
                           yFract="0.29820607"
                           z3="7.64634"
                           zFract="0.34413034"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11399"
                           xFract="0.77733786"
                           y3="3.64367"
                           yFract="0.81239075"
                           z3="7.82361"
                           zFract="0.34515268"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.57039"
                           xFract="0.71628509"
                           y3="1.5064"
                           yFract="0.33586615"
                           z3="9.8969"
                           zFract="0.45093101"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.85221"
                           xFract="0.03435074"
                           y3="2.9149"
                           yFract="0.64990457"
                           z3="11.08101"
                           zFract="0.5122523"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46049"
                           xFract="0.98090154"
                           y3="4.15468"
                           yFract="0.92632527"
                           z3="8.63034"
                           zFract="0.37845089"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23114"
                           xFract="0.44187624"
                           y3="-0.09483"
                           yFract="-0.02114325"
                           z3="8.40338"
                           zFract="0.38993632"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.78451"
                           xFract="0.29916309"
                           y3="2.15342"
                           yFract="0.48012539"
                           z3="10.58186"
                           zFract="0.48729918"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.13153"
                           xFract="0.1450212"
                           y3="0.66392"
                           yFract="0.14802725"
                           z3="5.29646"
                           zFract="0.24535206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37205"
                           xFract="0.13258636"
                           y3="2.93529"
                           yFract="0.65445072"
                           z3="5.52062"
                           zFract="0.24854814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70529"
                           xFract="0.63807581"
                           y3="0.70469"
                           yFract="0.15711731"
                           z3="5.40149"
                           zFract="0.24280947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96838"
                           xFract="0.63711017"
                           y3="2.91208"
                           yFract="0.64927583"
                           z3="5.63738"
                           zFract="0.24660034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30906"
                           xFract="0.29436755"
                           y3="1.36897"
                           yFract="0.30522483"
                           z3="7.49769"
                           zFract="0.34456386"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65432"
                           xFract="0.31269848"
                           y3="3.54565"
                           yFract="0.79053626"
                           z3="7.6897"
                           zFract="0.34609999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9113"
                           xFract="0.80743734"
                           y3="1.2791"
                           yFract="0.28518746"
                           z3="7.68189"
                           zFract="0.34589011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15426"
                           xFract="0.78845176"
                           y3="3.6137"
                           yFract="0.80570865"
                           z3="7.78138"
                           zFract="0.34309541"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.56343"
                           xFract="0.707776"
                           y3="1.5709"
                           yFract="0.35024704"
                           z3="9.84338"
                           zFract="0.44831993"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.84661"
                           xFract="0.02421431"
                           y3="2.99642"
                           yFract="0.66808023"
                           z3="11.22404"
                           zFract="0.51887612"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.41416"
                           xFract="0.9811872"
                           y3="4.07146"
                           yFract="0.90777058"
                           z3="8.65251"
                           zFract="0.37976887"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21465"
                           xFract="0.44247658"
                           y3="-0.12894"
                           yFract="-0.02874839"
                           z3="8.45753"
                           zFract="0.39259402"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.75947"
                           xFract="0.29161333"
                           y3="2.17781"
                           yFract="0.48556337"
                           z3="10.70148"
                           zFract="0.49297073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.12928"
                           xFract="0.14546027"
                           y3="0.65605"
                           yFract="0.14627256"
                           z3="5.31112"
                           zFract="0.24606291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37589"
                           xFract="0.13392959"
                           y3="2.92988"
                           yFract="0.65324451"
                           z3="5.52898"
                           zFract="0.24894026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71334"
                           xFract="0.64017965"
                           y3="0.69976"
                           yFract="0.15601812"
                           z3="5.41731"
                           zFract="0.24354038"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97127"
                           xFract="0.63902829"
                           y3="2.89984"
                           yFract="0.6465468"
                           z3="5.64137"
                           zFract="0.24680057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30894"
                           xFract="0.29557048"
                           y3="1.35793"
                           yFract="0.30276336"
                           z3="7.49891"
                           zFract="0.34464017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65008"
                           xFract="0.31385345"
                           y3="3.52787"
                           yFract="0.78657204"
                           z3="7.70888"
                           zFract="0.34704625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91403"
                           xFract="0.81005421"
                           y3="1.26029"
                           yFract="0.2809936"
                           z3="7.69127"
                           zFract="0.34635591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15719"
                           xFract="0.79150823"
                           y3="3.59128"
                           yFract="0.8007099"
                           z3="7.7690"
                           zFract="0.34254069"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.55797"
                           xFract="0.7022635"
                           y3="1.61103"
                           yFract="0.3591944"
                           z3="9.8219"
                           zFract="0.44725589"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86178"
                           xFract="0.02526016"
                           y3="3.01341"
                           yFract="0.67186831"
                           z3="11.28341"
                           zFract="0.52160324"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.40009"
                           xFract="0.98265966"
                           y3="4.03371"
                           yFract="0.89935386"
                           z3="8.66809"
                           zFract="0.3806071"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21004"
                           xFract="0.44277925"
                           y3="-0.13969"
                           yFract="-0.03114521"
                           z3="8.46261"
                           zFract="0.3928648"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.73024"
                           xFract="0.28271042"
                           y3="2.20709"
                           yFract="0.49209163"
                           z3="10.76542"
                           zFract="0.49602092"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.12696"
                           xFract="0.14591024"
                           y3="0.64796"
                           yFract="0.14446882"
                           z3="5.3262"
                           zFract="0.24679413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37984"
                           xFract="0.13531186"
                           y3="2.92431"
                           yFract="0.65200262"
                           z3="5.53757"
                           zFract="0.24934318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72163"
                           xFract="0.64234543"
                           y3="0.69469"
                           yFract="0.15488772"
                           z3="5.43359"
                           zFract="0.24429253"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97424"
                           xFract="0.64100075"
                           y3="2.88725"
                           yFract="0.64373974"
                           z3="5.64547"
                           zFract="0.24700634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30882"
                           xFract="0.29680784"
                           y3="1.34658"
                           yFract="0.30023277"
                           z3="7.50016"
                           zFract="0.34471841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64571"
                           xFract="0.31504104"
                           y3="3.50957"
                           yFract="0.78249188"
                           z3="7.72862"
                           zFract="0.34802016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91684"
                           xFract="0.81274763"
                           y3="1.24093"
                           yFract="0.2766771"
                           z3="7.70092"
                           zFract="0.34683513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1602"
                           xFract="0.79465236"
                           y3="3.56821"
                           yFract="0.79556623"
                           z3="7.75625"
                           zFract="0.34196938"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.55234"
                           xFract="0.6965893"
                           y3="1.65232"
                           yFract="0.3684004"
                           z3="9.7998"
                           zFract="0.44616117"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87738"
                           xFract="0.02633362"
                           y3="3.0309"
                           yFract="0.67576787"
                           z3="11.34451"
                           zFract="0.52440986"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.38562"
                           xFract="0.98417585"
                           y3="3.99487"
                           yFract="0.89069412"
                           z3="8.68413"
                           zFract="0.38147"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.20529"
                           xFract="0.44308928"
                           y3="-0.15075"
                           yFract="-0.03361114"
                           z3="8.46784"
                           zFract="0.39314357"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.70015"
                           xFract="0.27354684"
                           y3="2.23722"
                           yFract="0.4988094"
                           z3="10.83123"
                           zFract="0.49916034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.12426"
                           xFract="0.14590025"
                           y3="0.64335"
                           yFract="0.14344098"
                           z3="5.33888"
                           zFract="0.24740747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38586"
                           xFract="0.13731089"
                           y3="2.91679"
                           yFract="0.65032597"
                           z3="5.5396"
                           zFract="0.24943408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72573"
                           xFract="0.64370005"
                           y3="0.68963"
                           yFract="0.15375954"
                           z3="5.45047"
                           zFract="0.24508503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97723"
                           xFract="0.64297042"
                           y3="2.87472"
                           yFract="0.64094606"
                           z3="5.64906"
                           zFract="0.24718791"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30916"
                           xFract="0.29861614"
                           y3="1.33089"
                           yFract="0.29673454"
                           z3="7.50563"
                           zFract="0.34500154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6451"
                           xFract="0.31649798"
                           y3="3.49539"
                           yFract="0.77933032"
                           z3="7.74796"
                           zFract="0.34895747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91979"
                           xFract="0.81483062"
                           y3="1.22731"
                           yFract="0.27364039"
                           z3="7.70079"
                           zFract="0.34684324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15262"
                           xFract="0.7954848"
                           y3="3.54752"
                           yFract="0.7909532"
                           z3="7.7523"
                           zFract="0.34183956"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.54652"
                           xFract="0.69110604"
                           y3="1.69156"
                           yFract="0.37714933"
                           z3="9.78899"
                           zFract="0.44560274"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87606"
                           xFract="0.02327965"
                           y3="3.0561"
                           yFract="0.68138645"
                           z3="11.4042"
                           zFract="0.52718594"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3780"
                           xFract="0.98610674"
                           y3="3.96422"
                           yFract="0.88386041"
                           z3="8.70045"
                           zFract="0.38231266"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.20359"
                           xFract="0.44334481"
                           y3="-0.15601"
                           yFract="-0.03478391"
                           z3="8.46061"
                           zFract="0.39281636"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.68826"
                           xFract="0.2698521"
                           y3="2.24979"
                           yFract="0.501612"
                           z3="10.87591"
                           zFract="0.5012803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.11614"
                           xFract="0.14586641"
                           y3="0.62952"
                           yFract="0.14035745"
                           z3="5.3769"
                           zFract="0.24924663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40391"
                           xFract="0.14330937"
                           y3="2.8942"
                           yFract="0.64528931"
                           z3="5.54569"
                           zFract="0.24970687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73801"
                           xFract="0.64776006"
                           y3="0.67445"
                           yFract="0.15037502"
                           z3="5.50108"
                           zFract="0.24746119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98618"
                           xFract="0.64887665"
                           y3="2.83712"
                           yFract="0.63256279"
                           z3="5.6598"
                           zFract="0.24773127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3102"
                           xFract="0.30404712"
                           y3="1.2838"
                           yFract="0.28623537"
                           z3="7.52201"
                           zFract="0.34584949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64328"
                           xFract="0.3208707"
                           y3="3.45285"
                           yFract="0.76984562"
                           z3="7.80598"
                           zFract="0.35176939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92865"
                           xFract="0.82108152"
                           y3="1.18645"
                           yFract="0.26453027"
                           z3="7.70039"
                           zFract="0.34686705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12987"
                           xFract="0.79798019"
                           y3="3.48545"
                           yFract="0.7771141"
                           z3="7.74044"
                           zFract="0.34144968"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.52906"
                           xFract="0.67465627"
                           y3="1.80928"
                           yFract="0.40339612"
                           z3="9.75657"
                           zFract="0.44392793"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.8721"
                           xFract="0.01411554"
                           y3="3.13172"
                           yFract="0.69824665"
                           z3="11.58326"
                           zFract="0.53551368"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35512"
                           xFract="0.99189443"
                           y3="3.87228"
                           yFract="0.86336152"
                           z3="8.7494"
                           zFract="0.3848402"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.19851"
                           xFract="0.44411526"
                           y3="-0.17179"
                           yFract="-0.03830221"
                           z3="8.43893"
                           zFract="0.39183517"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.65257"
                           xFract="0.25876181"
                           y3="2.28752"
                           yFract="0.51002426"
                           z3="11.00997"
                           zFract="0.50764114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.09992"
                           xFract="0.14580259"
                           y3="0.60186"
                           yFract="0.13419039"
                           z3="5.45294"
                           zFract="0.25292488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44001"
                           xFract="0.15530412"
                           y3="2.84904"
                           yFract="0.63522046"
                           z3="5.55786"
                           zFract="0.25025193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.76258"
                           xFract="0.65588311"
                           y3="0.64408"
                           yFract="0.14360374"
                           z3="5.60232"
                           zFract="0.25221444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0041"
                           xFract="0.66069188"
                           y3="2.76193"
                           yFract="0.61579846"
                           z3="5.68128"
                           zFract="0.24881791"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31228"
                           xFract="0.31490797"
                           y3="1.18963"
                           yFract="0.26523928"
                           z3="7.55479"
                           zFract="0.34754633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63965"
                           xFract="0.32961698"
                           y3="3.36778"
                           yFract="0.75087846"
                           z3="7.92202"
                           zFract="0.35739318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94636"
                           xFract="0.83358138"
                           y3="1.10473"
                           yFract="0.24631002"
                           z3="7.6996"
                           zFract="0.34691518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08437"
                           xFract="0.80296877"
                           y3="3.36133"
                           yFract="0.74944037"
                           z3="7.71672"
                           zFract="0.34066987"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.49415"
                           xFract="0.64175866"
                           y3="2.04472"
                           yFract="0.4558897"
                           z3="9.69171"
                           zFract="0.44057733"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86416"
                           xFract="-0.00421543"
                           y3="3.28295"
                           yFract="0.73196481"
                           z3="11.94138"
                           zFract="0.55216923"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13684"
                           xFract="0.00347136"
                           y3="3.6884"
                           yFract="0.82236373"
                           z3="8.53076"
                           zFract="0.38989593"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.18833"
                           xFract="0.4456523"
                           y3="-0.20335"
                           yFract="-0.04533881"
                           z3="8.39556"
                           zFract="0.38987238"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.58119"
                           xFract="0.23658345"
                           y3="2.36296"
                           yFract="0.52684432"
                           z3="11.27808"
                           zFract="0.52036239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.11296"
                           xFract="0.14585469"
                           y3="0.62409"
                           yFract="0.13914678"
                           z3="5.39184"
                           zFract="0.24996929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4110"
                           xFract="0.1456652"
                           y3="2.88533"
                           yFract="0.64331166"
                           z3="5.54808"
                           zFract="0.24981391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74284"
                           xFract="0.64935688"
                           y3="0.66848"
                           yFract="0.14904395"
                           z3="5.52097"
                           zFract="0.24839503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9897"
                           xFract="0.65119756"
                           y3="2.82235"
                           yFract="0.62926967"
                           z3="5.66402"
                           zFract="0.24794475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31061"
                           xFract="0.30618103"
                           y3="1.2653"
                           yFract="0.28211062"
                           z3="7.52845"
                           zFract="0.34618285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64257"
                           xFract="0.32258929"
                           y3="3.43614"
                           yFract="0.76611997"
                           z3="7.82878"
                           zFract="0.35287436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93213"
                           xFract="0.82353796"
                           y3="1.17039"
                           yFract="0.26094954"
                           z3="7.70024"
                           zFract="0.34687676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12093"
                           xFract="0.79895953"
                           y3="3.46107"
                           yFract="0.77167835"
                           z3="7.73578"
                           zFract="0.34129647"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.5222"
                           xFract="0.66819229"
                           y3="1.85554"
                           yFract="0.41371022"
                           z3="9.74382"
                           zFract="0.4432693"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87054"
                           xFract="0.01051429"
                           y3="3.16143"
                           yFract="0.70487077"
                           z3="11.65362"
                           zFract="0.53878601"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17361"
                           xFract="-0.00583048"
                           y3="3.83616"
                           yFract="0.85530822"
                           z3="8.45209"
                           zFract="0.38583379"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.19651"
                           xFract="0.44441719"
                           y3="-0.17799"
                           yFract="-0.03968456"
                           z3="8.43041"
                           zFract="0.39144959"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.63854"
                           xFract="0.25440346"
                           y3="2.30234"
                           yFract="0.51332852"
                           z3="11.06264"
                           zFract="0.51014024"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.11875"
                           xFract="0.14769042"
                           y3="0.61764"
                           yFract="0.13770869"
                           z3="5.39063"
                           zFract="0.2499063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41854"
                           xFract="0.14815356"
                           y3="2.87605"
                           yFract="0.6412426"
                           z3="5.54193"
                           zFract="0.24951768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73685"
                           xFract="0.64922616"
                           y3="0.65923"
                           yFract="0.14698157"
                           z3="5.52061"
                           zFract="0.24841079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98869"
                           xFract="0.65143877"
                           y3="2.81842"
                           yFract="0.62839344"
                           z3="5.66189"
                           zFract="0.2478538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31245"
                           xFract="0.30816604"
                           y3="1.25063"
                           yFract="0.27883981"
                           z3="7.53684"
                           zFract="0.34659763"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63539"
                           xFract="0.32257392"
                           y3="3.42378"
                           yFract="0.76336419"
                           z3="7.84323"
                           zFract="0.35359703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93115"
                           xFract="0.82515437"
                           y3="1.15413"
                           yFract="0.25732422"
                           z3="7.69847"
                           zFract="0.34682329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11949"
                           xFract="0.79980175"
                           y3="3.45098"
                           yFract="0.76942869"
                           z3="7.75417"
                           zFract="0.34218456"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.51293"
                           xFract="0.66282726"
                           y3="1.88771"
                           yFract="0.42088283"
                           z3="9.7502"
                           zFract="0.44354314"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87375"
                           xFract="0.01000093"
                           y3="3.17164"
                           yFract="0.70714719"
                           z3="11.69555"
                           zFract="0.54073668"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16875"
                           xFract="-0.00456326"
                           y3="3.81629"
                           yFract="0.85087801"
                           z3="8.46408"
                           zFract="0.38644633"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.20172"
                           xFract="0.44475362"
                           y3="-0.17195"
                           yFract="-0.03833788"
                           z3="8.41449"
                           zFract="0.39067384"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.62396"
                           xFract="0.24971888"
                           y3="2.31914"
                           yFract="0.51707424"
                           z3="11.09965"
                           zFract="0.51189926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.13047"
                           xFract="0.1514056"
                           y3="0.60459"
                           yFract="0.13479907"
                           z3="5.38818"
                           zFract="0.24977876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4338"
                           xFract="0.15319173"
                           y3="2.85725"
                           yFract="0.63705096"
                           z3="5.52948"
                           zFract="0.24891804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72473"
                           xFract="0.64896321"
                           y3="0.6405"
                           yFract="0.14280554"
                           z3="5.51986"
                           zFract="0.24844168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98665"
                           xFract="0.65192954"
                           y3="2.81045"
                           yFract="0.62661646"
                           z3="5.65759"
                           zFract="0.24767025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31617"
                           xFract="0.31218489"
                           y3="1.22092"
                           yFract="0.27221568"
                           z3="7.55383"
                           zFract="0.34743758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62085"
                           xFract="0.3225428"
                           y3="3.39875"
                           yFract="0.75778352"
                           z3="7.8725"
                           zFract="0.35506086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92916"
                           xFract="0.82842914"
                           y3="1.12118"
                           yFract="0.2499777"
                           z3="7.69489"
                           zFract="0.34671527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11658"
                           xFract="0.80150928"
                           y3="3.43054"
                           yFract="0.7648714"
                           z3="7.79141"
                           zFract="0.34398295"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.49415"
                           xFract="0.65195972"
                           y3="1.95287"
                           yFract="0.43541087"
                           z3="9.7631"
                           zFract="0.44409673"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.88026"
                           xFract="0.00896274"
                           y3="3.19232"
                           yFract="0.71175799"
                           z3="11.78051"
                           zFract="0.54468918"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15893"
                           xFract="-0.00199149"
                           y3="3.77604"
                           yFract="0.8419039"
                           z3="8.48838"
                           zFract="0.38768762"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21227"
                           xFract="0.44543495"
                           y3="-0.15972"
                           yFract="-0.03561109"
                           z3="8.38225"
                           zFract="0.38910287"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.59443"
                           xFract="0.24023042"
                           y3="2.35317"
                           yFract="0.52466155"
                           z3="11.17463"
                           zFract="0.51546291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.13993"
                           xFract="0.15427958"
                           y3="0.59518"
                           yFract="0.13270102"
                           z3="5.3790"
                           zFract="0.24933435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43778"
                           xFract="0.15519619"
                           y3="2.84613"
                           yFract="0.63457165"
                           z3="5.52411"
                           zFract="0.24867193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7145"
                           xFract="0.64891905"
                           y3="0.62309"
                           yFract="0.13892382"
                           z3="5.50923"
                           zFract="0.24799907"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98577"
                           xFract="0.65195822"
                           y3="2.80866"
                           yFract="0.62621736"
                           z3="5.65803"
                           zFract="0.24769653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31817"
                           xFract="0.31323125"
                           y3="1.21498"
                           yFract="0.2708913"
                           z3="7.55624"
                           zFract="0.34755536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60964"
                           xFract="0.32247577"
                           y3="3.37984"
                           yFract="0.75356735"
                           z3="7.88503"
                           zFract="0.35571557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92392"
                           xFract="0.82940189"
                           y3="1.1033"
                           yFract="0.24599119"
                           z3="7.70174"
                           zFract="0.34708322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11786"
                           xFract="0.8032161"
                           y3="3.4174"
                           yFract="0.76194171"
                           z3="7.81885"
                           zFract="0.34529498"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.48239"
                           xFract="0.6460811"
                           y3="1.98533"
                           yFract="0.44264813"
                           z3="9.77261"
                           zFract="0.44452485"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86686"
                           xFract="0.00305914"
                           y3="3.22215"
                           yFract="0.71840887"
                           z3="11.84524"
                           zFract="0.54773002"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15443"
                           xFract="-0.00102006"
                           y3="3.75946"
                           yFract="0.83820723"
                           z3="8.50762"
                           zFract="0.38863545"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22296"
                           xFract="0.44662424"
                           y3="-0.15182"
                           yFract="-0.03384971"
                           z3="8.36403"
                           zFract="0.38819977"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.59261"
                           xFract="0.23961868"
                           y3="2.35551"
                           yFract="0.52518327"
                           z3="11.20512"
                           zFract="0.51690185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.13869"
                           xFract="0.15390325"
                           y3="0.59641"
                           yFract="0.13297526"
                           z3="5.3802"
                           zFract="0.24939245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43726"
                           xFract="0.15493351"
                           y3="2.84759"
                           yFract="0.63489717"
                           z3="5.52481"
                           zFract="0.248704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71584"
                           xFract="0.64892489"
                           y3="0.62537"
                           yFract="0.13943217"
                           z3="5.51062"
                           zFract="0.24805694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98588"
                           xFract="0.65195394"
                           y3="2.80889"
                           yFract="0.62626864"
                           z3="5.65797"
                           zFract="0.247693"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31791"
                           xFract="0.31309436"
                           y3="1.21576"
                           yFract="0.27106521"
                           z3="7.55592"
                           zFract="0.34753972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61111"
                           xFract="0.32248564"
                           y3="3.38231"
                           yFract="0.75411806"
                           z3="7.88339"
                           zFract="0.35562988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9246"
                           xFract="0.82927347"
                           y3="1.10564"
                           yFract="0.24651291"
                           z3="7.70084"
                           zFract="0.34703492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11769"
                           xFract="0.8029922"
                           y3="3.41912"
                           yFract="0.7623252"
                           z3="7.81526"
                           zFract="0.34512333"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.48392"
                           xFract="0.6468489"
                           y3="1.98108"
                           yFract="0.44170056"
                           z3="9.77136"
                           zFract="0.44446859"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86862"
                           xFract="0.00383255"
                           y3="3.21825"
                           yFract="0.71753933"
                           z3="11.83677"
                           zFract="0.5473321"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15502"
                           xFract="-0.001147"
                           y3="3.76163"
                           yFract="0.83869105"
                           z3="8.5051"
                           zFract="0.38851131"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22156"
                           xFract="0.44646909"
                           y3="-0.15286"
                           yFract="-0.03408159"
                           z3="8.36641"
                           zFract="0.38831776"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.59284"
                           xFract="0.23969646"
                           y3="2.35521"
                           yFract="0.52511638"
                           z3="11.20113"
                           zFract="0.51671356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.14142"
                           xFract="0.15493637"
                           y3="0.59186"
                           yFract="0.13196079"
                           z3="5.37227"
                           zFract="0.24901828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43299"
                           xFract="0.15449227"
                           y3="2.84413"
                           yFract="0.63412573"
                           z3="5.52656"
                           zFract="0.24880461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71185"
                           xFract="0.64944405"
                           y3="0.61375"
                           yFract="0.13684138"
                           z3="5.50033"
                           zFract="0.24760269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98635"
                           xFract="0.65209811"
                           y3="2.80841"
                           yFract="0.62616162"
                           z3="5.6630"
                           zFract="0.2479296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31751"
                           xFract="0.31190529"
                           y3="1.22577"
                           yFract="0.27329704"
                           z3="7.54655"
                           zFract="0.34708237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60708"
                           xFract="0.3227705"
                           y3="3.37273"
                           yFract="0.75198211"
                           z3="7.88332"
                           zFract="0.35565421"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91957"
                           xFract="0.82880081"
                           y3="1.10114"
                           yFract="0.2455096"
                           z3="7.71106"
                           zFract="0.34753882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11885"
                           xFract="0.804015"
                           y3="3.41193"
                           yFract="0.76072212"
                           z3="7.82663"
                           zFract="0.34566808"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.47935"
                           xFract="0.64533456"
                           y3="1.98676"
                           yFract="0.44296697"
                           z3="9.77582"
                           zFract="0.44468258"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86789"
                           xFract="0.00328382"
                           y3="3.22192"
                           yFract="0.71835759"
                           z3="11.85826"
                           zFract="0.54834132"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15504"
                           xFract="-0.00125864"
                           y3="3.76267"
                           yFract="0.83892293"
                           z3="8.51884"
                           zFract="0.38915735"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22853"
                           xFract="0.44777328"
                           y3="-0.15247"
                           yFract="-0.03399463"
                           z3="8.36202"
                           zFract="0.38809001"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.58601"
                           xFract="0.23735425"
                           y3="2.36441"
                           yFract="0.52716761"
                           z3="11.2186"
                           zFract="0.51754161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.14792"
                           xFract="0.15740026"
                           y3="0.58099"
                           yFract="0.12953723"
                           z3="5.35337"
                           zFract="0.24812655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4228"
                           xFract="0.1534374"
                           y3="2.83589"
                           yFract="0.63228855"
                           z3="5.53073"
                           zFract="0.24904439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70233"
                           xFract="0.65067998"
                           y3="0.58605"
                           yFract="0.1306654"
                           z3="5.47579"
                           zFract="0.24651937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98746"
                           xFract="0.65243932"
                           y3="2.80727"
                           yFract="0.62590745"
                           z3="5.67501"
                           zFract="0.24849457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31655"
                           xFract="0.30906975"
                           y3="1.24963"
                           yFract="0.27861685"
                           z3="7.52419"
                           zFract="0.34599102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59746"
                           xFract="0.32344844"
                           y3="3.34988"
                           yFract="0.74688749"
                           z3="7.88313"
                           zFract="0.35571117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90757"
                           xFract="0.82767144"
                           y3="1.09042"
                           yFract="0.24311947"
                           z3="7.73544"
                           zFract="0.34874085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1216"
                           xFract="0.80645027"
                           y3="3.39479"
                           yFract="0.7569006"
                           z3="7.85374"
                           zFract="0.346967"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46844"
                           xFract="0.64172377"
                           y3="2.00028"
                           yFract="0.44598138"
                           z3="9.78644"
                           zFract="0.44519221"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86617"
                           xFract="0.00197728"
                           y3="3.23069"
                           yFract="0.72031295"
                           z3="11.9095"
                           zFract="0.55074758"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15509"
                           xFract="-0.0015233"
                           y3="3.76514"
                           yFract="0.83947364"
                           z3="8.55161"
                           zFract="0.39069817"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24516"
                           xFract="0.45088505"
                           y3="-0.15154"
                           yFract="-0.03378728"
                           z3="8.35155"
                           zFract="0.38754681"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.56972"
                           xFract="0.23176822"
                           y3="2.38635"
                           yFract="0.53205934"
                           z3="11.26026"
                           zFract="0.51951622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.1395"
                           xFract="0.15621001"
                           y3="0.57705"
                           yFract="0.12865876"
                           z3="5.35005"
                           zFract="0.24800089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4157"
                           xFract="0.15223913"
                           y3="2.83432"
                           yFract="0.6319385"
                           z3="5.53408"
                           zFract="0.24922545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70416"
                           xFract="0.65212884"
                           y3="0.57619"
                           yFract="0.12846702"
                           z3="5.47089"
                           zFract="0.24629952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98524"
                           xFract="0.6530008"
                           y3="2.79835"
                           yFract="0.62391865"
                           z3="5.68581"
                           zFract="0.24902509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31139"
                           xFract="0.30798111"
                           y3="1.25045"
                           yFract="0.27879968"
                           z3="7.50573"
                           zFract="0.34513416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59933"
                           xFract="0.32361672"
                           y3="3.35162"
                           yFract="0.74727544"
                           z3="7.88111"
                           zFract="0.35560762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90277"
                           xFract="0.82750979"
                           y3="1.08352"
                           yFract="0.24158105"
                           z3="7.74604"
                           zFract="0.34926601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11843"
                           xFract="0.80610063"
                           y3="3.39242"
                           yFract="0.75637218"
                           z3="7.86537"
                           zFract="0.34752846"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46509"
                           xFract="0.6414715"
                           y3="1.99672"
                           yFract="0.44518764"
                           z3="9.79528"
                           zFract="0.44562463"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.85818"
                           xFract="-0.00066805"
                           y3="3.2406"
                           yFract="0.72252247"
                           z3="11.93919"
                           zFract="0.55215396"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15884"
                           xFract="-0.00202777"
                           y3="3.77621"
                           yFract="0.8419418"
                           z3="8.57037"
                           zFract="0.39155339"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2531"
                           xFract="0.45207468"
                           y3="-0.14843"
                           yFract="-0.03309387"
                           z3="8.34136"
                           zFract="0.38703825"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.56707"
                           xFract="0.23067282"
                           y3="2.3916"
                           yFract="0.53322988"
                           z3="11.27543"
                           zFract="0.52023036"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.1285"
                           xFract="0.15465536"
                           y3="0.5719"
                           yFract="0.12751052"
                           z3="5.34572"
                           zFract="0.24783707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40644"
                           xFract="0.15067547"
                           y3="2.83228"
                           yFract="0.63148366"
                           z3="5.53847"
                           zFract="0.24946256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70655"
                           xFract="0.65402027"
                           y3="0.56332"
                           yFract="0.12559753"
                           z3="5.46448"
                           zFract="0.24601189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98234"
                           xFract="0.65373291"
                           y3="2.78671"
                           yFract="0.6213234"
                           z3="5.69992"
                           zFract="0.24971818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30464"
                           xFract="0.30655841"
                           y3="1.25151"
                           yFract="0.27903601"
                           z3="7.48163"
                           zFract="0.34401556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60178"
                           xFract="0.32383938"
                           y3="3.35388"
                           yFract="0.74777932"
                           z3="7.87847"
                           zFract="0.3554723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8965"
                           xFract="0.82729829"
                           y3="1.07451"
                           yFract="0.23957219"
                           z3="7.75989"
                           zFract="0.34995218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11428"
                           xFract="0.8056415"
                           y3="3.38933"
                           yFract="0.75568324"
                           z3="7.88055"
                           zFract="0.34826132"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46072"
                           xFract="0.6411431"
                           y3="1.99207"
                           yFract="0.44415088"
                           z3="9.80681"
                           zFract="0.44618864"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.84773"
                           xFract="-0.00412548"
                           y3="3.25354"
                           yFract="0.72540757"
                           z3="11.97794"
                           zFract="0.55398955"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16374"
                           xFract="-0.0026842"
                           y3="3.79065"
                           yFract="0.84516133"
                           z3="8.59485"
                           zFract="0.39266936"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26347"
                           xFract="0.4536297"
                           y3="-0.14438"
                           yFract="-0.03219089"
                           z3="8.32806"
                           zFract="0.38637448"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.56361"
                           xFract="0.22924201"
                           y3="2.39846"
                           yFract="0.53475938"
                           z3="11.29524"
                           zFract="0.52116292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.12318"
                           xFract="0.1538512"
                           y3="0.56988"
                           yFract="0.12706015"
                           z3="5.34506"
                           zFract="0.24782468"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40336"
                           xFract="0.15015554"
                           y3="2.8316"
                           yFract="0.63133205"
                           z3="5.53961"
                           zFract="0.24952633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70757"
                           xFract="0.6546184"
                           y3="0.55971"
                           yFract="0.12479265"
                           z3="5.46382"
                           zFract="0.24598386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98038"
                           xFract="0.65393595"
                           y3="2.78147"
                           yFract="0.62015509"
                           z3="5.70525"
                           zFract="0.24998389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30187"
                           xFract="0.30617837"
                           y3="1.25011"
                           yFract="0.27872387"
                           z3="7.47226"
                           zFract="0.3435841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60236"
                           xFract="0.32369051"
                           y3="3.35623"
                           yFract="0.74830328"
                           z3="7.8780"
                           zFract="0.35544455"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89411"
                           xFract="0.8272294"
                           y3="1.07097"
                           yFract="0.23878291"
                           z3="7.76483"
                           zFract="0.3501979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11356"
                           xFract="0.80553562"
                           y3="3.38903"
                           yFract="0.75561635"
                           z3="7.88663"
                           zFract="0.34855057"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4593"
                           xFract="0.64114067"
                           y3="1.98962"
                           yFract="0.44360463"
                           z3="9.8116"
                           zFract="0.44642267"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.84722"
                           xFract="-0.00425629"
                           y3="3.25383"
                           yFract="0.72547223"
                           z3="11.98894"
                           zFract="0.55450918"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16599"
                           xFract="-0.00297334"
                           y3="3.79717"
                           yFract="0.84661503"
                           z3="8.6028"
                           zFract="0.39302681"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26695"
                           xFract="0.45408481"
                           y3="-0.14242"
                           yFract="-0.03175389"
                           z3="8.32266"
                           zFract="0.38610656"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.55869"
                           xFract="0.22749563"
                           y3="2.40562"
                           yFract="0.53635577"
                           z3="11.30625"
                           zFract="0.52168427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.10721"
                           xFract="0.15143788"
                           y3="0.56381"
                           yFract="0.12570678"
                           z3="5.34307"
                           zFract="0.24778707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39412"
                           xFract="0.14859575"
                           y3="2.82956"
                           yFract="0.63087721"
                           z3="5.54305"
                           zFract="0.2497186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71061"
                           xFract="0.65640893"
                           y3="0.54888"
                           yFract="0.122378"
                           z3="5.46186"
                           zFract="0.24590076"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97449"
                           xFract="0.65454203"
                           y3="2.76576"
                           yFract="0.6166524"
                           z3="5.72125"
                           zFract="0.25078152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29355"
                           xFract="0.30503967"
                           y3="1.24588"
                           yFract="0.27778075"
                           z3="7.44415"
                           zFract="0.3422898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60408"
                           xFract="0.32324116"
                           y3="3.36327"
                           yFract="0.74987291"
                           z3="7.87661"
                           zFract="0.35536229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88696"
                           xFract="0.82702879"
                           y3="1.06033"
                           yFract="0.23641062"
                           z3="7.77963"
                           zFract="0.35093412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1114"
                           xFract="0.80521687"
                           y3="3.38814"
                           yFract="0.75541792"
                           z3="7.90485"
                           zFract="0.34941735"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45502"
                           xFract="0.64112842"
                           y3="1.98228"
                           yFract="0.44196811"
                           z3="9.82597"
                           zFract="0.44712482"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.84568"
                           xFract="-0.00465064"
                           y3="3.2547"
                           yFract="0.7256662"
                           z3="12.02195"
                           zFract="0.55606858"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17276"
                           xFract="-0.00383576"
                           y3="3.81672"
                           yFract="0.85097389"
                           z3="8.62666"
                           zFract="0.39409962"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2774"
                           xFract="0.45545316"
                           y3="-0.13655"
                           yFract="-0.03044512"
                           z3="8.30644"
                           zFract="0.38530183"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.54391"
                           xFract="0.2222515"
                           y3="2.42711"
                           yFract="0.54114717"
                           z3="11.33927"
                           zFract="0.52324791"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.10547"
                           xFract="0.15122143"
                           y3="0.56273"
                           yFract="0.12546599"
                           z3="5.34386"
                           zFract="0.24783114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39441"
                           xFract="0.14869401"
                           y3="2.82918"
                           yFract="0.63079249"
                           z3="5.54174"
                           zFract="0.24965663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70949"
                           xFract="0.65605579"
                           y3="0.55011"
                           yFract="0.12265224"
                           z3="5.46428"
                           zFract="0.24601604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97273"
                           xFract="0.65437392"
                           y3="2.76421"
                           yFract="0.61630681"
                           z3="5.7219"
                           zFract="0.25081983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29321"
                           xFract="0.30518162"
                           y3="1.24401"
                           yFract="0.27736382"
                           z3="7.44269"
                           zFract="0.34222507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60232"
                           xFract="0.32277762"
                           y3="3.36438"
                           yFract="0.7501204"
                           z3="7.87815"
                           zFract="0.35543812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88598"
                           xFract="0.82686154"
                           y3="1.06013"
                           yFract="0.23636603"
                           z3="7.78088"
                           zFract="0.35099622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11397"
                           xFract="0.80568596"
                           y3="3.38839"
                           yFract="0.75547366"
                           z3="7.90713"
                           zFract="0.34951702"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4551"
                           xFract="0.64121608"
                           y3="1.98163"
                           yFract="0.44182318"
                           z3="9.82691"
                           zFract="0.44717"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.84449"
                           xFract="-0.00495178"
                           y3="3.25534"
                           yFract="0.7258089"
                           z3="12.02559"
                           zFract="0.55624257"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17373"
                           xFract="-0.00395143"
                           y3="3.81945"
                           yFract="0.85158257"
                           z3="8.62522"
                           zFract="0.39402436"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27709"
                           xFract="0.45529882"
                           y3="-0.1357"
                           yFract="-0.0302556"
                           z3="8.30559"
                           zFract="0.38526123"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.54328"
                           xFract="0.22197977"
                           y3="2.42846"
                           yFract="0.54144817"
                           z3="11.3417"
                           zFract="0.52336205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.10024"
                           xFract="0.15057016"
                           y3="0.55949"
                           yFract="0.1247436"
                           z3="5.34622"
                           zFract="0.24796292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39529"
                           xFract="0.14899076"
                           y3="2.82804"
                           yFract="0.63053831"
                           z3="5.5378"
                           zFract="0.24947023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70612"
                           xFract="0.65499667"
                           y3="0.55378"
                           yFract="0.1234705"
                           z3="5.47152"
                           zFract="0.246361"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96747"
                           xFract="0.65387345"
                           y3="2.75956"
                           yFract="0.61527005"
                           z3="5.72382"
                           zFract="0.2509333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29218"
                           xFract="0.30560666"
                           y3="1.23839"
                           yFract="0.27611078"
                           z3="7.43829"
                           zFract="0.34202997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59704"
                           xFract="0.32138701"
                           y3="3.36771"
                           yFract="0.75086285"
                           z3="7.88275"
                           zFract="0.35566468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88302"
                           xFract="0.82635593"
                           y3="1.05953"
                           yFract="0.23623225"
                           z3="7.78464"
                           zFract="0.35118304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12169"
                           xFract="0.80709406"
                           y3="3.38915"
                           yFract="0.7556431"
                           z3="7.91397"
                           zFract="0.34981598"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45534"
                           xFract="0.64147794"
                           y3="1.97969"
                           yFract="0.44139064"
                           z3="9.82971"
                           zFract="0.44730456"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.84092"
                           xFract="-0.0058541"
                           y3="3.25725"
                           yFract="0.72623475"
                           z3="12.03649"
                           zFract="0.55676361"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17666"
                           xFract="-0.00429236"
                           y3="3.82762"
                           yFract="0.85340415"
                           z3="8.62089"
                           zFract="0.39379811"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27615"
                           xFract="0.45483278"
                           y3="-0.13314"
                           yFract="-0.02968482"
                           z3="8.30305"
                           zFract="0.38513991"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.54139"
                           xFract="0.22116235"
                           y3="2.43253"
                           yFract="0.54235561"
                           z3="11.3490"
                           zFract="0.5237049"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.08979"
                           xFract="0.14926956"
                           y3="0.55301"
                           yFract="0.12329882"
                           z3="5.35094"
                           zFract="0.24822644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39706"
                           xFract="0.14958728"
                           y3="2.82575"
                           yFract="0.63002774"
                           z3="5.52992"
                           zFract="0.2490974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69938"
                           xFract="0.65287733"
                           y3="0.56113"
                           yFract="0.12510925"
                           z3="5.4860"
                           zFract="0.2470509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95694"
                           xFract="0.65286835"
                           y3="2.75028"
                           yFract="0.61320098"
                           z3="5.72768"
                           zFract="0.25116119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29011"
                           xFract="0.30645592"
                           y3="1.22714"
                           yFract="0.27360249"
                           z3="7.4295"
                           zFract="0.34164028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58648"
                           xFract="0.31860578"
                           y3="3.37437"
                           yFract="0.75234776"
                           z3="7.89195"
                           zFract="0.35611781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8771"
                           xFract="0.82534469"
                           y3="1.05833"
                           yFract="0.2359647"
                           z3="7.79215"
                           zFract="0.35155622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13713"
                           xFract="0.80991135"
                           y3="3.39066"
                           yFract="0.75597977"
                           z3="7.92764"
                           zFract="0.35041344"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45581"
                           xFract="0.64199972"
                           y3="1.97581"
                           yFract="0.44052556"
                           z3="9.83531"
                           zFract="0.44757372"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.8338"
                           xFract="-0.00765486"
                           y3="3.26107"
                           yFract="0.72708645"
                           z3="12.05831"
                           zFract="0.55780658"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18253"
                           xFract="-0.00497116"
                           y3="3.84395"
                           yFract="0.85704507"
                           z3="8.61225"
                           zFract="0.39334652"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27426"
                           xFract="0.45389986"
                           y3="-0.12803"
                           yFract="-0.0285455"
                           z3="8.29797"
                           zFract="0.38489731"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.53762"
                           xFract="0.21952946"
                           y3="2.44067"
                           yFract="0.5441705"
                           z3="11.3636"
                           zFract="0.52439056"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.09412"
                           xFract="0.14980903"
                           y3="0.55569"
                           yFract="0.12389635"
                           z3="5.34898"
                           zFract="0.24811706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39633"
                           xFract="0.14934064"
                           y3="2.8267"
                           yFract="0.63023955"
                           z3="5.53318"
                           zFract="0.24925163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70218"
                           xFract="0.65375739"
                           y3="0.55808"
                           yFract="0.12442922"
                           z3="5.4800"
                           zFract="0.24676502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9613"
                           xFract="0.65328368"
                           y3="2.75413"
                           yFract="0.61405938"
                           z3="5.72608"
                           zFract="0.25106674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29097"
                           xFract="0.30610464"
                           y3="1.2318"
                           yFract="0.27464148"
                           z3="7.43315"
                           zFract="0.34180211"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59086"
                           xFract="0.31975909"
                           y3="3.37161"
                           yFract="0.7517324"
                           z3="7.88814"
                           zFract="0.35593014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87956"
                           xFract="0.82576475"
                           y3="1.05883"
                           yFract="0.23607618"
                           z3="7.78903"
                           zFract="0.35140118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13073"
                           xFract="0.80874402"
                           y3="3.39003"
                           yFract="0.75583931"
                           z3="7.92197"
                           zFract="0.35016562"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45561"
                           xFract="0.64178225"
                           y3="1.97742"
                           yFract="0.44088452"
                           z3="9.83298"
                           zFract="0.44746175"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.83675"
                           xFract="-0.00690795"
                           y3="3.25948"
                           yFract="0.72673195"
                           z3="12.04926"
                           zFract="0.55737402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18009"
                           xFract="-0.00469099"
                           y3="3.83718"
                           yFract="0.85553564"
                           z3="8.61583"
                           zFract="0.39353367"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27505"
                           xFract="0.45428804"
                           y3="-0.13015"
                           yFract="-0.02901818"
                           z3="8.30007"
                           zFract="0.38499758"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.53918"
                           xFract="0.22020533"
                           y3="2.4373"
                           yFract="0.54341913"
                           z3="11.35755"
                           zFract="0.52410644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.09139"
                           xFract="0.14948559"
                           y3="0.55385"
                           yFract="0.12348611"
                           z3="5.35011"
                           zFract="0.24818129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39507"
                           xFract="0.14919256"
                           y3="2.82584"
                           yFract="0.6300478"
                           z3="5.53026"
                           zFract="0.24911903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69888"
                           xFract="0.65298391"
                           y3="0.5593"
                           yFract="0.12470123"
                           z3="5.48346"
                           zFract="0.24693564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95989"
                           xFract="0.6530333"
                           y3="2.75393"
                           yFract="0.61401479"
                           z3="5.72778"
                           zFract="0.25115129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29024"
                           xFract="0.30603014"
                           y3="1.2312"
                           yFract="0.27450771"
                           z3="7.43266"
                           zFract="0.34178212"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59224"
                           xFract="0.32021691"
                           y3="3.36989"
                           yFract="0.7513489"
                           z3="7.89106"
                           zFract="0.35606671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87803"
                           xFract="0.82493586"
                           y3="1.06363"
                           yFract="0.23714639"
                           z3="7.79061"
                           zFract="0.35147208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13123"
                           xFract="0.80913944"
                           y3="3.38734"
                           yFract="0.75523955"
                           z3="7.92204"
                           zFract="0.35017197"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45627"
                           xFract="0.64182321"
                           y3="1.9782"
                           yFract="0.44105843"
                           z3="9.83443"
                           zFract="0.44752691"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.8353"
                           xFract="-0.00714052"
                           y3="3.25905"
                           yFract="0.72663608"
                           z3="12.05473"
                           zFract="0.55763683"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18167"
                           xFract="-0.00523072"
                           y3="3.84479"
                           yFract="0.85723236"
                           z3="8.61355"
                           zFract="0.3934089"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27294"
                           xFract="0.45400228"
                           y3="-0.13125"
                           yFract="-0.02926343"
                           z3="8.30142"
                           zFract="0.38506916"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.53707"
                           xFract="0.21934538"
                           y3="2.44137"
                           yFract="0.54432657"
                           z3="11.36333"
                           zFract="0.52437825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.08554"
                           xFract="0.14879331"
                           y3="0.5499"
                           yFract="0.12260542"
                           z3="5.3525"
                           zFract="0.24831745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39238"
                           xFract="0.14887686"
                           y3="2.8240"
                           yFract="0.62963756"
                           z3="5.5240"
                           zFract="0.2488347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69184"
                           xFract="0.651333"
                           y3="0.56191"
                           yFract="0.12528316"
                           z3="5.49086"
                           zFract="0.2473005"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95686"
                           xFract="0.65249527"
                           y3="2.7535"
                           yFract="0.61391891"
                           z3="5.73141"
                           zFract="0.25133191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28869"
                           xFract="0.30587153"
                           y3="1.22993"
                           yFract="0.27422455"
                           z3="7.43163"
                           zFract="0.34174015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59519"
                           xFract="0.32119372"
                           y3="3.36623"
                           yFract="0.75053287"
                           z3="7.89729"
                           zFract="0.35635805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87478"
                           xFract="0.82316915"
                           y3="1.07388"
                           yFract="0.23943172"
                           z3="7.79397"
                           zFract="0.35162276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1323"
                           xFract="0.80998491"
                           y3="3.38159"
                           yFract="0.75395753"
                           z3="7.9222"
                           zFract="0.35018603"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45766"
                           xFract="0.64190647"
                           y3="1.97987"
                           yFract="0.44143078"
                           z3="9.83752"
                           zFract="0.44766581"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.83218"
                           xFract="-0.00764042"
                           y3="3.25812"
                           yFract="0.72642872"
                           z3="12.06639"
                           zFract="0.55819715"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18502"
                           xFract="-0.00638783"
                           y3="3.86104"
                           yFract="0.86085545"
                           z3="8.60867"
                           zFract="0.393142"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26846"
                           xFract="0.45339605"
                           y3="-0.13359"
                           yFract="-0.02978516"
                           z3="8.30431"
                           zFract="0.38522226"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.53256"
                           xFract="0.21750834"
                           y3="2.45006"
                           yFract="0.54626409"
                           z3="11.37568"
                           zFract="0.52495905"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.08355"
                           xFract="0.14852743"
                           y3="0.54883"
                           yFract="0.12236685"
                           z3="5.35312"
                           zFract="0.24835421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39062"
                           xFract="0.14860546"
                           y3="2.82338"
                           yFract="0.62949932"
                           z3="5.52234"
                           zFract="0.24876255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68961"
                           xFract="0.65090743"
                           y3="0.56186"
                           yFract="0.12527201"
                           z3="5.49201"
                           zFract="0.24736124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95641"
                           xFract="0.65233386"
                           y3="2.75417"
                           yFract="0.6140683"
                           z3="5.7324"
                           zFract="0.25137876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28785"
                           xFract="0.30570358"
                           y3="1.22998"
                           yFract="0.27423569"
                           z3="7.4324"
                           zFract="0.34177879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59647"
                           xFract="0.32161444"
                           y3="3.36467"
                           yFract="0.75018506"
                           z3="7.89927"
                           zFract="0.35645032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87407"
                           xFract="0.8226665"
                           y3="1.07717"
                           yFract="0.24016526"
                           z3="7.79452"
                           zFract="0.35164525"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13213"
                           xFract="0.8101364"
                           y3="3.37993"
                           yFract="0.75358742"
                           z3="7.92154"
                           zFract="0.35015818"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45814"
                           xFract="0.641846"
                           y3="1.98125"
                           yFract="0.44173846"
                           z3="9.8395"
                           zFract="0.44775547"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82865"
                           xFract="-0.00857942"
                           y3="3.26043"
                           yFract="0.72694376"
                           z3="12.0730"
                           zFract="0.55851514"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18585"
                           xFract="-0.00693927"
                           y3="3.86745"
                           yFract="0.86228462"
                           z3="8.60672"
                           zFract="0.39303696"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2669"
                           xFract="0.45323107"
                           y3="-0.13482"
                           yFract="-0.0300594"
                           z3="8.30583"
                           zFract="0.38530048"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.53331"
                           xFract="0.2175978"
                           y3="2.45056"
                           yFract="0.54637557"
                           z3="11.37794"
                           zFract="0.52506261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.08085"
                           xFract="0.14816759"
                           y3="0.54737"
                           yFract="0.12204133"
                           z3="5.35397"
                           zFract="0.24840452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38824"
                           xFract="0.14823974"
                           y3="2.82253"
                           yFract="0.62930981"
                           z3="5.52008"
                           zFract="0.24866428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68658"
                           xFract="0.65032719"
                           y3="0.56181"
                           yFract="0.12526086"
                           z3="5.49358"
                           zFract="0.24744409"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9558"
                           xFract="0.65211597"
                           y3="2.75507"
                           yFract="0.61426896"
                           z3="5.73374"
                           zFract="0.2514422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28673"
                           xFract="0.30547928"
                           y3="1.23005"
                           yFract="0.2742513"
                           z3="7.43344"
                           zFract="0.34183095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5982"
                           xFract="0.32218324"
                           y3="3.36256"
                           yFract="0.74971461"
                           z3="7.90195"
                           zFract="0.35657521"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8731"
                           xFract="0.82198141"
                           y3="1.08165"
                           yFract="0.24116412"
                           z3="7.79527"
                           zFract="0.35167592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1319"
                           xFract="0.81034183"
                           y3="3.37768"
                           yFract="0.75308576"
                           z3="7.92065"
                           zFract="0.35012063"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45879"
                           xFract="0.64176287"
                           y3="1.98313"
                           yFract="0.44215762"
                           z3="9.84219"
                           zFract="0.44787729"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82386"
                           xFract="-0.00985309"
                           y3="3.26356"
                           yFract="0.72764162"
                           z3="12.08198"
                           zFract="0.55894713"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18697"
                           xFract="-0.00768788"
                           y3="3.87614"
                           yFract="0.86422214"
                           z3="8.60409"
                           zFract="0.39289521"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26478"
                           xFract="0.45300779"
                           y3="-0.1365"
                           yFract="-0.03043397"
                           z3="8.30789"
                           zFract="0.38540653"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.53434"
                           xFract="0.2177203"
                           y3="2.45125"
                           yFract="0.54652941"
                           z3="11.38101"
                           zFract="0.52520323"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0787"
                           xFract="0.1478319"
                           y3="0.54665"
                           yFract="0.1218808"
                           z3="5.35439"
                           zFract="0.24843173"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38562"
                           xFract="0.1478154"
                           y3="2.82179"
                           yFract="0.62914482"
                           z3="5.51922"
                           zFract="0.24863253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68462"
                           xFract="0.65006488"
                           y3="0.56076"
                           yFract="0.12502676"
                           z3="5.49302"
                           zFract="0.2474251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95563"
                           xFract="0.65193095"
                           y3="2.75644"
                           yFract="0.61457441"
                           z3="5.73416"
                           zFract="0.25146021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28549"
                           xFract="0.30522511"
                           y3="1.23018"
                           yFract="0.27428029"
                           z3="7.43565"
                           zFract="0.34193851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59882"
                           xFract="0.32245193"
                           y3="3.36122"
                           yFract="0.74941585"
                           z3="7.90379"
                           zFract="0.35666241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87282"
                           xFract="0.82168183"
                           y3="1.08386"
                           yFract="0.24165686"
                           z3="7.7952"
                           zFract="0.35166974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13183"
                           xFract="0.81037494"
                           y3="3.37726"
                           yFract="0.75299212"
                           z3="7.91968"
                           zFract="0.3500758"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45911"
                           xFract="0.6415493"
                           y3="1.98561"
                           yFract="0.44271056"
                           z3="9.84587"
                           zFract="0.44804573"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82172"
                           xFract="-0.01029569"
                           y3="3.26382"
                           yFract="0.72769959"
                           z3="12.08768"
                           zFract="0.55922163"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18738"
                           xFract="-0.0084649"
                           y3="3.88385"
                           yFract="0.86594116"
                           z3="8.60127"
                           zFract="0.39274819"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2634"
                           xFract="0.45289982"
                           y3="-0.13793"
                           yFract="-0.0307528"
                           z3="8.3098"
                           zFract="0.38550296"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.53325"
                           xFract="0.21717083"
                           y3="2.4543"
                           yFract="0.54720944"
                           z3="11.3858"
                           zFract="0.52542713"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07225"
                           xFract="0.1468226"
                           y3="0.54451"
                           yFract="0.12140366"
                           z3="5.35564"
                           zFract="0.24851285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37779"
                           xFract="0.14654597"
                           y3="2.81959"
                           yFract="0.62865431"
                           z3="5.51663"
                           zFract="0.24853668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67873"
                           xFract="0.6492738"
                           y3="0.55763"
                           yFract="0.12432889"
                           z3="5.49136"
                           zFract="0.24736905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95512"
                           xFract="0.65137811"
                           y3="2.76053"
                           yFract="0.61548632"
                           z3="5.73543"
                           zFract="0.25151473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2818"
                           xFract="0.30446842"
                           y3="1.23057"
                           yFract="0.27436724"
                           z3="7.44228"
                           zFract="0.3422611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60067"
                           xFract="0.32325828"
                           y3="3.35718"
                           yFract="0.74851509"
                           z3="7.90933"
                           zFract="0.35692503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87197"
                           xFract="0.82078227"
                           y3="1.09048"
                           yFract="0.24313285"
                           z3="7.79497"
                           zFract="0.35165029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1316"
                           xFract="0.81047264"
                           y3="3.37598"
                           yFract="0.75270673"
                           z3="7.91679"
                           zFract="0.34994234"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4601"
                           xFract="0.64091217"
                           y3="1.99307"
                           yFract="0.44437384"
                           z3="9.8569"
                           zFract="0.44855048"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.81531"
                           xFract="-0.01162267"
                           y3="3.26461"
                           yFract="0.72787573"
                           z3="12.1048"
                           zFract="0.560046"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18863"
                           xFract="-0.01079322"
                           y3="3.90699"
                           yFract="0.87110044"
                           z3="8.59282"
                           zFract="0.39230752"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25923"
                           xFract="0.4525712"
                           y3="-0.14223"
                           yFract="-0.03171153"
                           z3="8.31554"
                           zFract="0.38579281"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52999"
                           xFract="0.21552547"
                           y3="2.46344"
                           yFract="0.54924729"
                           z3="11.40019"
                           zFract="0.52609976"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05935"
                           xFract="0.14480511"
                           y3="0.54022"
                           yFract="0.12044717"
                           z3="5.35814"
                           zFract="0.24867511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36212"
                           xFract="0.14400407"
                           y3="2.8152"
                           yFract="0.62767551"
                           z3="5.51144"
                           zFract="0.24834452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66696"
                           xFract="0.64769357"
                           y3="0.55137"
                           yFract="0.12293317"
                           z3="5.48803"
                           zFract="0.24725646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95411"
                           xFract="0.65027435"
                           y3="2.76871"
                           yFract="0.61731013"
                           z3="5.73796"
                           zFract="0.25162327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2744"
                           xFract="0.30295115"
                           y3="1.23135"
                           yFract="0.27454115"
                           z3="7.45554"
                           zFract="0.34290636"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60437"
                           xFract="0.32487098"
                           y3="3.3491"
                           yFract="0.74671358"
                           z3="7.92039"
                           zFract="0.35744933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87028"
                           xFract="0.81898397"
                           y3="1.10373"
                           yFract="0.24608706"
                           z3="7.79452"
                           zFract="0.35161182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13116"
                           xFract="0.81067078"
                           y3="3.37343"
                           yFract="0.75213818"
                           z3="7.91101"
                           zFract="0.34967535"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46206"
                           xFract="0.63963293"
                           y3="2.0080"
                           yFract="0.44770263"
                           z3="9.87895"
                           zFract="0.44955954"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.80248"
                           xFract="-0.01427745"
                           y3="3.26618"
                           yFract="0.72822578"
                           z3="12.13903"
                           zFract="0.56169433"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19114"
                           xFract="-0.01544903"
                           y3="3.95328"
                           yFract="0.88142123"
                           z3="8.57591"
                           zFract="0.39142567"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2509"
                           xFract="0.4519148"
                           y3="-0.15082"
                           yFract="-0.03362675"
                           z3="8.32701"
                           zFract="0.386372"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52347"
                           xFract="0.21223363"
                           y3="2.48173"
                           yFract="0.55332522"
                           z3="11.42896"
                           zFract="0.52744452"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06691"
                           xFract="0.14598791"
                           y3="0.54273"
                           yFract="0.1210068"
                           z3="5.35668"
                           zFract="0.24858027"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37131"
                           xFract="0.14549533"
                           y3="2.81777"
                           yFract="0.62824852"
                           z3="5.51448"
                           zFract="0.24845704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67386"
                           xFract="0.64861994"
                           y3="0.55504"
                           yFract="0.12375143"
                           z3="5.48998"
                           zFract="0.24732236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95471"
                           xFract="0.65092234"
                           y3="2.76392"
                           yFract="0.61624215"
                           z3="5.73648"
                           zFract="0.25155976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27873"
                           xFract="0.30383824"
                           y3="1.2309"
                           yFract="0.27444082"
                           z3="7.44777"
                           zFract="0.34252826"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6022"
                           xFract="0.32392502"
                           y3="3.35384"
                           yFract="0.74777041"
                           z3="7.91391"
                           zFract="0.35714214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87127"
                           xFract="0.8200372"
                           y3="1.09597"
                           yFract="0.2443569"
                           z3="7.79478"
                           zFract="0.35163419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13142"
                           xFract="0.81055445"
                           y3="3.37493"
                           yFract="0.75247262"
                           z3="7.9144"
                           zFract="0.34983193"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46091"
                           xFract="0.6403824"
                           y3="1.99925"
                           yFract="0.44575173"
                           z3="9.86602"
                           zFract="0.44896782"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.8100"
                           xFract="-0.01272144"
                           y3="3.26526"
                           yFract="0.72802065"
                           z3="12.11897"
                           zFract="0.56072835"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18967"
                           xFract="-0.01272011"
                           y3="3.92615"
                           yFract="0.87537234"
                           z3="8.58582"
                           zFract="0.39194247"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25578"
                           xFract="0.45229849"
                           y3="-0.14578"
                           yFract="-0.03250303"
                           z3="8.32029"
                           zFract="0.38603265"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52729"
                           xFract="0.21416274"
                           y3="2.47101"
                           yFract="0.55093509"
                           z3="11.4121"
                           zFract="0.52665646"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06493"
                           xFract="0.14554959"
                           y3="0.54323"
                           yFract="0.12111828"
                           z3="5.35711"
                           zFract="0.24860542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36986"
                           xFract="0.14547378"
                           y3="2.81544"
                           yFract="0.62772902"
                           z3="5.51701"
                           zFract="0.24858441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67236"
                           xFract="0.64828108"
                           y3="0.55548"
                           yFract="0.12384953"
                           z3="5.48788"
                           zFract="0.24722694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95166"
                           xFract="0.65028937"
                           y3="2.76431"
                           yFract="0.61632911"
                           z3="5.73459"
                           zFract="0.25147879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27793"
                           xFract="0.30394902"
                           y3="1.22851"
                           yFract="0.27390794"
                           z3="7.45158"
                           zFract="0.3427142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59818"
                           xFract="0.32296791"
                           y3="3.35546"
                           yFract="0.7481316"
                           z3="7.91581"
                           zFract="0.35724062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87063"
                           xFract="0.82003231"
                           y3="1.0949"
                           yFract="0.24411833"
                           z3="7.79623"
                           zFract="0.35170619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13299"
                           xFract="0.81022159"
                           y3="3.38066"
                           yFract="0.75375018"
                           z3="7.91555"
                           zFract="0.34987205"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46069"
                           xFract="0.64001668"
                           y3="2.00216"
                           yFract="0.44640054"
                           z3="9.86991"
                           zFract="0.44914701"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.80723"
                           xFract="-0.0132092"
                           y3="3.26483"
                           yFract="0.72792478"
                           z3="12.12695"
                           zFract="0.56111332"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18909"
                           xFract="-0.01393953"
                           y3="3.93612"
                           yFract="0.87759525"
                           z3="8.57998"
                           zFract="0.39165214"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25612"
                           xFract="0.45237755"
                           y3="-0.1459"
                           yFract="-0.03252979"
                           z3="8.32166"
                           zFract="0.38609647"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52508"
                           xFract="0.21309909"
                           y3="2.47674"
                           yFract="0.55221265"
                           z3="11.42053"
                           zFract="0.52705073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06288"
                           xFract="0.14509551"
                           y3="0.54375"
                           yFract="0.12123421"
                           z3="5.35757"
                           zFract="0.24863216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36837"
                           xFract="0.14545449"
                           y3="2.81302"
                           yFract="0.62718946"
                           z3="5.51963"
                           zFract="0.24871628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6708"
                           xFract="0.64792951"
                           y3="0.55593"
                           yFract="0.12394986"
                           z3="5.4857"
                           zFract="0.24712791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94851"
                           xFract="0.64963374"
                           y3="2.76473"
                           yFract="0.61642275"
                           z3="5.73264"
                           zFract="0.25139524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2771"
                           xFract="0.30406288"
                           y3="1.22604"
                           yFract="0.27335723"
                           z3="7.45552"
                           zFract="0.34290649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59403"
                           xFract="0.3219779"
                           y3="3.35715"
                           yFract="0.7485084"
                           z3="7.91779"
                           zFract="0.35734313"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86996"
                           xFract="0.82002495"
                           y3="1.0938"
                           yFract="0.24387307"
                           z3="7.79773"
                           zFract="0.35178068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1346"
                           xFract="0.80987536"
                           y3="3.38658"
                           yFract="0.7550701"
                           z3="7.91674"
                           zFract="0.34991362"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46045"
                           xFract="0.63963487"
                           y3="2.00518"
                           yFract="0.44707388"
                           z3="9.87392"
                           zFract="0.44933173"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.80438"
                           xFract="-0.01371132"
                           y3="3.26439"
                           yFract="0.72782668"
                           z3="12.1352"
                           zFract="0.56151126"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18849"
                           xFract="-0.01520058"
                           y3="3.94643"
                           yFract="0.87989396"
                           z3="8.57395"
                           zFract="0.39135234"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25647"
                           xFract="0.45245854"
                           y3="-0.14602"
                           yFract="-0.03255654"
                           z3="8.32307"
                           zFract="0.38616214"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.5228"
                           xFract="0.21200082"
                           y3="2.48266"
                           yFract="0.55353257"
                           z3="11.42925"
                           zFract="0.52745857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06212"
                           xFract="0.14478643"
                           y3="0.54521"
                           yFract="0.12155974"
                           z3="5.3580"
                           zFract="0.24865218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36839"
                           xFract="0.1457349"
                           y3="2.81053"
                           yFract="0.62663429"
                           z3="5.52424"
                           zFract="0.24893774"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67011"
                           xFract="0.6476384"
                           y3="0.55735"
                           yFract="0.12426646"
                           z3="5.48383"
                           zFract="0.24703936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94432"
                           xFract="0.64888811"
                           y3="2.76415"
                           yFract="0.61629343"
                           z3="5.73059"
                           zFract="0.25131164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27679"
                           xFract="0.30420286"
                           y3="1.22424"
                           yFract="0.27295591"
                           z3="7.45807"
                           zFract="0.34303062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59027"
                           xFract="0.32099554"
                           y3="3.35945"
                           yFract="0.74902121"
                           z3="7.91831"
                           zFract="0.35737465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86923"
                           xFract="0.81983273"
                           y3="1.09426"
                           yFract="0.24397563"
                           z3="7.80029"
                           zFract="0.35190272"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1340"
                           xFract="0.80904746"
                           y3="3.39299"
                           yFract="0.75649927"
                           z3="7.91741"
                           zFract="0.34993624"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4596"
                           xFract="0.63920288"
                           y3="2.00759"
                           yFract="0.44761121"
                           z3="9.87511"
                           zFract="0.44938627"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.7971"
                           xFract="-0.015593"
                           y3="3.26866"
                           yFract="0.72877872"
                           z3="12.14761"
                           zFract="0.56211026"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18718"
                           xFract="-0.01640009"
                           y3="3.95495"
                           yFract="0.88179358"
                           z3="8.57007"
                           zFract="0.39115895"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25808"
                           xFract="0.45274315"
                           y3="-0.14578"
                           yFract="-0.03250303"
                           z3="8.32425"
                           zFract="0.38621273"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52489"
                           xFract="0.21225605"
                           y3="2.4840"
                           yFract="0.55383134"
                           z3="11.43397"
                           zFract="0.52767285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06222"
                           xFract="0.14482686"
                           y3="0.54502"
                           yFract="0.12151737"
                           z3="5.35794"
                           zFract="0.24864938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36839"
                           xFract="0.14569936"
                           y3="2.81085"
                           yFract="0.62670564"
                           z3="5.52364"
                           zFract="0.24890892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6702"
                           xFract="0.64767579"
                           y3="0.55717"
                           yFract="0.12422633"
                           z3="5.48408"
                           zFract="0.24705118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94487"
                           xFract="0.64898555"
                           y3="2.76423"
                           yFract="0.61631127"
                           z3="5.73086"
                           zFract="0.25132265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27683"
                           xFract="0.30418394"
                           y3="1.22448"
                           yFract="0.27300942"
                           z3="7.45774"
                           zFract="0.34301455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59076"
                           xFract="0.32112359"
                           y3="3.35915"
                           yFract="0.74895432"
                           z3="7.91824"
                           zFract="0.35737044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86933"
                           xFract="0.81985873"
                           y3="1.0942"
                           yFract="0.24396226"
                           z3="7.79996"
                           zFract="0.35188697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13408"
                           xFract="0.80915511"
                           y3="3.39216"
                           yFract="0.75631421"
                           z3="7.91732"
                           zFract="0.34993315"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45971"
                           xFract="0.63925858"
                           y3="2.00728"
                           yFract="0.44754209"
                           z3="9.87495"
                           zFract="0.44937892"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.79805"
                           xFract="-0.01534714"
                           y3="3.2681"
                           yFract="0.72865386"
                           z3="12.14599"
                           zFract="0.56203207"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18735"
                           xFract="-0.01624395"
                           y3="3.95384"
                           yFract="0.88154609"
                           z3="8.57058"
                           zFract="0.39118436"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25787"
                           xFract="0.45270588"
                           y3="-0.14581"
                           yFract="-0.03250972"
                           z3="8.32409"
                           zFract="0.38620584"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52462"
                           xFract="0.21222273"
                           y3="2.48383"
                           yFract="0.55379343"
                           z3="11.43335"
                           zFract="0.52764468"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06249"
                           xFract="0.14470358"
                           y3="0.5466"
                           yFract="0.12186965"
                           z3="5.35836"
                           zFract="0.24866577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36903"
                           xFract="0.1459697"
                           y3="2.80953"
                           yFract="0.62641133"
                           z3="5.52823"
                           zFract="0.24912569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67027"
                           xFract="0.64753717"
                           y3="0.55854"
                           yFract="0.12453179"
                           z3="5.4832"
                           zFract="0.2470072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94153"
                           xFract="0.64843424"
                           y3="2.76338"
                           yFract="0.61612175"
                           z3="5.72979"
                           zFract="0.25128326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27669"
                           xFract="0.30415465"
                           y3="1.2245"
                           yFract="0.27301388"
                           z3="7.45836"
                           zFract="0.34304415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58904"
                           xFract="0.3205956"
                           y3="3.36091"
                           yFract="0.74934673"
                           z3="7.91745"
                           zFract="0.35733522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86888"
                           xFract="0.81945187"
                           y3="1.09708"
                           yFract="0.24460438"
                           z3="7.80223"
                           zFract="0.35199049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13132"
                           xFract="0.80817505"
                           y3="3.39618"
                           yFract="0.75721051"
                           z3="7.91672"
                           zFract="0.34990611"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45831"
                           xFract="0.63881133"
                           y3="2.00887"
                           yFract="0.4478966"
                           z3="9.87382"
                           zFract="0.44932703"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.7950"
                           xFract="-0.01597455"
                           y3="3.26844"
                           yFract="0.72872967"
                           z3="12.15285"
                           zFract="0.56236375"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18586"
                           xFract="-0.01710398"
                           y3="3.95899"
                           yFract="0.88269433"
                           z3="8.57004"
                           zFract="0.3911546"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25977"
                           xFract="0.45304988"
                           y3="-0.1456"
                           yFract="-0.0324629"
                           z3="8.3252"
                           zFract="0.38625234"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52376"
                           xFract="0.21161222"
                           y3="2.48783"
                           yFract="0.55468527"
                           z3="11.43984"
                           zFract="0.52794648"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <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="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06278"
                           xFract="0.14456418"
                           y3="0.54836"
                           yFract="0.12226206"
                           z3="5.35882"
                           zFract="0.24868368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36973"
                           xFract="0.14626829"
                           y3="2.80806"
                           yFract="0.62608358"
                           z3="5.53331"
                           zFract="0.24936565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67035"
                           xFract="0.64738271"
                           y3="0.56007"
                           yFract="0.12487291"
                           z3="5.48224"
                           zFract="0.24695915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93783"
                           xFract="0.64782221"
                           y3="2.76245"
                           yFract="0.6159144"
                           z3="5.72861"
                           zFract="0.25123985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27654"
                           xFract="0.30412232"
                           y3="1.22453"
                           yFract="0.27302057"
                           z3="7.45905"
                           zFract="0.34307707"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58713"
                           xFract="0.32000977"
                           y3="3.36286"
                           yFract="0.7497815"
                           z3="7.91657"
                           zFract="0.35729598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86838"
                           xFract="0.81900092"
                           y3="1.10027"
                           yFract="0.24531562"
                           z3="7.80475"
                           zFract="0.35210542"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12826"
                           xFract="0.80708923"
                           y3="3.40063"
                           yFract="0.75820268"
                           z3="7.91606"
                           zFract="0.34987639"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45677"
                           xFract="0.63831813"
                           y3="2.01063"
                           yFract="0.44828901"
                           z3="9.87258"
                           zFract="0.44927007"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.79164"
                           xFract="-0.01666523"
                           y3="3.26881"
                           yFract="0.72881216"
                           z3="12.16043"
                           zFract="0.56273022"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1842"
                           xFract="-0.01805796"
                           y3="3.96469"
                           yFract="0.8839652"
                           z3="8.56944"
                           zFract="0.39112158"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26187"
                           xFract="0.45343144"
                           y3="-0.14538"
                           yFract="-0.03241385"
                           z3="8.32641"
                           zFract="0.38630297"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52281"
                           xFract="0.21093655"
                           y3="2.49226"
                           yFract="0.55567298"
                           z3="11.44702"
                           zFract="0.52828036"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06338"
                           xFract="0.14429146"
                           y3="0.55186"
                           yFract="0.12304242"
                           z3="5.35974"
                           zFract="0.24871948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37114"
                           xFract="0.14686629"
                           y3="2.80513"
                           yFract="0.62543031"
                           z3="5.54347"
                           zFract="0.24984551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6705"
                           xFract="0.64707408"
                           y3="0.56311"
                           yFract="0.12555071"
                           z3="5.48031"
                           zFract="0.24686264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93045"
                           xFract="0.64660201"
                           y3="2.76059"
                           yFract="0.6154997"
                           z3="5.72625"
                           zFract="0.25115298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27624"
                           xFract="0.30405877"
                           y3="1.22458"
                           yFract="0.27303171"
                           z3="7.46044"
                           zFract="0.34314339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58332"
                           xFract="0.31884004"
                           y3="3.36676"
                           yFract="0.75065104"
                           z3="7.91482"
                           zFract="0.35721795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86739"
                           xFract="0.81810094"
                           y3="1.10665"
                           yFract="0.2467381"
                           z3="7.80977"
                           zFract="0.35233432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12214"
                           xFract="0.80491872"
                           y3="3.40952"
                           yFract="0.76018479"
                           z3="7.91475"
                           zFract="0.34981744"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45369"
                           xFract="0.63733063"
                           y3="2.01416"
                           yFract="0.44907606"
                           z3="9.87008"
                           zFract="0.44915518"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.78491"
                           xFract="-0.01804852"
                           y3="3.26955"
                           yFract="0.72897715"
                           z3="12.1756"
                           zFract="0.56346366"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1809"
                           xFract="-0.01996205"
                           y3="3.97609"
                           yFract="0.88650694"
                           z3="8.56824"
                           zFract="0.39105548"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26607"
                           xFract="0.45419233"
                           y3="-0.14492"
                           yFract="-0.03231129"
                           z3="8.32885"
                           zFract="0.38640513"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52092"
                           xFract="0.20958715"
                           y3="2.50112"
                           yFract="0.5576484"
                           z3="11.46137"
                           zFract="0.52894761"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06309"
                           xFract="0.14442531"
                           y3="0.55015"
                           yFract="0.12266116"
                           z3="5.35929"
                           zFract="0.24870196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37045"
                           xFract="0.14657297"
                           y3="2.80657"
                           yFract="0.62575137"
                           z3="5.5385"
                           zFract="0.24961076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67042"
                           xFract="0.6472241"
                           y3="0.56162"
                           yFract="0.1252185"
                           z3="5.48125"
                           zFract="0.24690968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93406"
                           xFract="0.64719887"
                           y3="2.7615"
                           yFract="0.61570259"
                           z3="5.7274"
                           zFract="0.25119527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27639"
                           xFract="0.30408999"
                           y3="1.22456"
                           yFract="0.27302725"
                           z3="7.45976"
                           zFract="0.34311093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58518"
                           xFract="0.31941176"
                           y3="3.36485"
                           yFract="0.75022519"
                           z3="7.91568"
                           zFract="0.35725632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86788"
                           xFract="0.8185433"
                           y3="1.10352"
                           yFract="0.24604024"
                           z3="7.80731"
                           zFract="0.35222214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12514"
                           xFract="0.80598182"
                           y3="3.40517"
                           yFract="0.75921492"
                           z3="7.91539"
                           zFract="0.34984622"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4552"
                           xFract="0.63781469"
                           y3="2.01243"
                           yFract="0.44869034"
                           z3="9.8713"
                           zFract="0.44921124"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.7882"
                           xFract="-0.01737249"
                           y3="3.26919"
                           yFract="0.72889689"
                           z3="12.16818"
                           zFract="0.56310492"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18252"
                           xFract="-0.01902913"
                           y3="3.97051"
                           yFract="0.88526282"
                           z3="8.56883"
                           zFract="0.39108795"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26401"
                           xFract="0.45381851"
                           y3="-0.14514"
                           yFract="-0.03236034"
                           z3="8.32766"
                           zFract="0.38635533"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52185"
                           xFract="0.21024895"
                           y3="2.49678"
                           yFract="0.55668076"
                           z3="11.45434"
                           zFract="0.52862071"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06316"
                           xFract="0.14434444"
                           y3="0.5510"
                           yFract="0.12285067"
                           z3="5.35972"
                           zFract="0.24872061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36916"
                           xFract="0.14603703"
                           y3="2.80915"
                           yFract="0.62632661"
                           z3="5.53958"
                           zFract="0.2496611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67105"
                           xFract="0.64749694"
                           y3="0.56026"
                           yFract="0.12491528"
                           z3="5.4819"
                           zFract="0.24694078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93495"
                           xFract="0.64727541"
                           y3="2.76236"
                           yFract="0.61589434"
                           z3="5.72809"
                           zFract="0.25122379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27531"
                           xFract="0.30356467"
                           y3="1.22741"
                           yFract="0.27366269"
                           z3="7.45975"
                           zFract="0.34310881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5842"
                           xFract="0.31897019"
                           y3="3.36712"
                           yFract="0.75073131"
                           z3="7.91412"
                           zFract="0.3571818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86836"
                           xFract="0.81810855"
                           y3="1.10827"
                           yFract="0.2470993"
                           z3="7.80646"
                           zFract="0.35217275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12365"
                           xFract="0.80569154"
                           y3="3.40519"
                           yFract="0.75921937"
                           z3="7.91278"
                           zFract="0.34972743"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45258"
                           xFract="0.63707383"
                           y3="2.01454"
                           yFract="0.44916078"
                           z3="9.87183"
                           zFract="0.44924026"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.78657"
                           xFract="-0.01759543"
                           y3="3.26836"
                           yFract="0.72871183"
                           z3="12.1729"
                           zFract="0.56333356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18103"
                           xFract="-0.01947157"
                           y3="3.9719"
                           yFract="0.88557274"
                           z3="8.57054"
                           zFract="0.39117055"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26437"
                           xFract="0.45378593"
                           y3="-0.14422"
                           yFract="-0.03215522"
                           z3="8.32919"
                           zFract="0.38642489"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52027"
                           xFract="0.2094315"
                           y3="2.50139"
                           yFract="0.5577086"
                           z3="11.46123"
                           zFract="0.52894243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0632"
                           xFract="0.1442922"
                           y3="0.55154"
                           yFract="0.12297107"
                           z3="5.35999"
                           zFract="0.24873232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36834"
                           xFract="0.14569525"
                           y3="2.8108"
                           yFract="0.62669449"
                           z3="5.54027"
                           zFract="0.24969324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67145"
                           xFract="0.6476709"
                           y3="0.55939"
                           yFract="0.1247213"
                           z3="5.48232"
                           zFract="0.24696089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93552"
                           xFract="0.64732342"
                           y3="2.76292"
                           yFract="0.61601919"
                           z3="5.72853"
                           zFract="0.25124196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27463"
                           xFract="0.30322996"
                           y3="1.22924"
                           yFract="0.2740707"
                           z3="7.45974"
                           zFract="0.34310725"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58358"
                           xFract="0.31868817"
                           y3="3.36858"
                           yFract="0.75105683"
                           z3="7.91312"
                           zFract="0.357134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86866"
                           xFract="0.81782892"
                           y3="1.11131"
                           yFract="0.24777709"
                           z3="7.80592"
                           zFract="0.35214134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1227"
                           xFract="0.80550566"
                           y3="3.40521"
                           yFract="0.75922383"
                           z3="7.91111"
                           zFract="0.3496514"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4509"
                           xFract="0.63660021"
                           y3="2.01588"
                           yFract="0.44945955"
                           z3="9.87217"
                           zFract="0.4492589"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.78553"
                           xFract="-0.01773763"
                           y3="3.26783"
                           yFract="0.72859366"
                           z3="12.17591"
                           zFract="0.56347936"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18007"
                           xFract="-0.01975601"
                           y3="3.97279"
                           yFract="0.88577117"
                           z3="8.57163"
                           zFract="0.39122323"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2646"
                           xFract="0.45376487"
                           y3="-0.14363"
                           yFract="-0.03202367"
                           z3="8.33016"
                           zFract="0.38646898"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51926"
                           xFract="0.2089086"
                           y3="2.50434"
                           yFract="0.55836633"
                           z3="11.46563"
                           zFract="0.52914788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06327"
                           xFract="0.14426686"
                           y3="0.55189"
                           yFract="0.1230491"
                           z3="5.36016"
                           zFract="0.24873955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36773"
                           xFract="0.1454085"
                           y3="2.81232"
                           yFract="0.62703339"
                           z3="5.5402"
                           zFract="0.24968916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67169"
                           xFract="0.64778726"
                           y3="0.55876"
                           yFract="0.12458084"
                           z3="5.4828"
                           zFract="0.24698388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93621"
                           xFract="0.64739129"
                           y3="2.76351"
                           yFract="0.61615074"
                           z3="5.72887"
                           zFract="0.25125501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27413"
                           xFract="0.30297781"
                           y3="1.23064"
                           yFract="0.27438285"
                           z3="7.45987"
                           zFract="0.34311248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58306"
                           xFract="0.31842771"
                           y3="3.37002"
                           yFract="0.75137789"
                           z3="7.91246"
                           zFract="0.35710198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86877"
                           xFract="0.81761362"
                           y3="1.11344"
                           yFract="0.248252"
                           z3="7.80532"
                           zFract="0.35210918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12237"
                           xFract="0.80543298"
                           y3="3.40529"
                           yFract="0.75924167"
                           z3="7.91004"
                           zFract="0.34960176"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.44946"
                           xFract="0.63620742"
                           y3="2.01691"
                           yFract="0.44968919"
                           z3="9.8725"
                           zFract="0.4492769"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.7835"
                           xFract="-0.01823005"
                           y3="3.26873"
                           yFract="0.72879432"
                           z3="12.17939"
                           zFract="0.5636478"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17928"
                           xFract="-0.01993873"
                           y3="3.97306"
                           yFract="0.88583137"
                           z3="8.57242"
                           zFract="0.3912623"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26456"
                           xFract="0.45367717"
                           y3="-0.14291"
                           yFract="-0.03186314"
                           z3="8.33073"
                           zFract="0.38649477"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51973"
                           xFract="0.20888952"
                           y3="2.50533"
                           yFract="0.55858706"
                           z3="11.46787"
                           zFract="0.52925048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06342"
                           xFract="0.14421812"
                           y3="0.55259"
                           yFract="0.12320518"
                           z3="5.36049"
                           zFract="0.24875351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36654"
                           xFract="0.14484859"
                           y3="2.81529"
                           yFract="0.62769558"
                           z3="5.54004"
                           zFract="0.24968009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67218"
                           xFract="0.64801971"
                           y3="0.55752"
                           yFract="0.12430437"
                           z3="5.48373"
                           zFract="0.24702838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93757"
                           xFract="0.64752649"
                           y3="2.76466"
                           yFract="0.61640714"
                           z3="5.72955"
                           zFract="0.25128123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27315"
                           xFract="0.30248181"
                           y3="1.2334"
                           yFract="0.27499822"
                           z3="7.46013"
                           zFract="0.34312296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58206"
                           xFract="0.31791786"
                           y3="3.37287"
                           yFract="0.75201332"
                           z3="7.91115"
                           zFract="0.35703834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86899"
                           xFract="0.81719192"
                           y3="1.11762"
                           yFract="0.24918397"
                           z3="7.80416"
                           zFract="0.35204687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12171"
                           xFract="0.80528983"
                           y3="3.40543"
                           yFract="0.75927288"
                           z3="7.90793"
                           zFract="0.34950395"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.44663"
                           xFract="0.63543596"
                           y3="2.01893"
                           yFract="0.45013957"
                           z3="9.87315"
                           zFract="0.44931234"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.77952"
                           xFract="-0.01919719"
                           y3="3.27051"
                           yFract="0.72919119"
                           z3="12.1862"
                           zFract="0.5639774"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17771"
                           xFract="-0.02030112"
                           y3="3.97359"
                           yFract="0.88594954"
                           z3="8.57397"
                           zFract="0.39133903"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26449"
                           xFract="0.45350593"
                           y3="-0.14149"
                           yFract="-0.03154654"
                           z3="8.33183"
                           zFract="0.38654446"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52066"
                           xFract="0.20885385"
                           y3="2.50727"
                           yFract="0.5590196"
                           z3="11.47226"
                           zFract="0.52945155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0637"
                           xFract="0.14411787"
                           y3="0.55398"
                           yFract="0.12351509"
                           z3="5.36116"
                           zFract="0.24878197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36415"
                           xFract="0.1437246"
                           y3="2.82125"
                           yFract="0.62902442"
                           z3="5.53974"
                           zFract="0.24966289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67314"
                           xFract="0.64848185"
                           y3="0.55503"
                           yFract="0.1237492"
                           z3="5.4856"
                           zFract="0.24711794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94029"
                           xFract="0.64779468"
                           y3="2.76698"
                           yFract="0.61692441"
                           z3="5.73091"
                           zFract="0.25133363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2712"
                           xFract="0.30149287"
                           y3="1.23891"
                           yFract="0.27622672"
                           z3="7.46063"
                           zFract="0.34314296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58005"
                           xFract="0.31689843"
                           y3="3.37855"
                           yFract="0.75327973"
                           z3="7.90854"
                           zFract="0.35691159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86944"
                           xFract="0.81634932"
                           y3="1.12599"
                           yFract="0.25105014"
                           z3="7.80184"
                           zFract="0.35192221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12041"
                           xFract="0.80500518"
                           y3="3.40573"
                           yFract="0.75933977"
                           z3="7.90371"
                           zFract="0.34930823"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.44097"
                           xFract="0.63389413"
                           y3="2.02296"
                           yFract="0.4510381"
                           z3="9.87443"
                           zFract="0.44938229"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.77155"
                           xFract="-0.02113229"
                           y3="3.27406"
                           yFract="0.7299827"
                           z3="12.19984"
                           zFract="0.56463759"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17458"
                           xFract="-0.02102396"
                           y3="3.97465"
                           yFract="0.88618588"
                           z3="8.57706"
                           zFract="0.39149199"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26434"
                           xFract="0.45316373"
                           y3="-0.13867"
                           yFract="-0.03091779"
                           z3="8.33405"
                           zFract="0.38664486"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52251"
                           xFract="0.20878059"
                           y3="2.51115"
                           yFract="0.55988469"
                           z3="11.48104"
                           zFract="0.5298537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0635"
                           xFract="0.14418805"
                           y3="0.5530"
                           yFract="0.12329659"
                           z3="5.36069"
                           zFract="0.24876202"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36584"
                           xFract="0.1445189"
                           y3="2.81704"
                           yFract="0.62808576"
                           z3="5.53996"
                           zFract="0.24967542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67246"
                           xFract="0.64815492"
                           y3="0.55679"
                           yFract="0.12414161"
                           z3="5.48428"
                           zFract="0.24705473"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93837"
                           xFract="0.64760563"
                           y3="2.76534"
                           yFract="0.61655875"
                           z3="5.72995"
                           zFract="0.25129665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27258"
                           xFract="0.3021928"
                           y3="1.23501"
                           yFract="0.27535718"
                           z3="7.46027"
                           zFract="0.34312851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58147"
                           xFract="0.31761943"
                           y3="3.37453"
                           yFract="0.75238344"
                           z3="7.91039"
                           zFract="0.35700144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86912"
                           xFract="0.81694384"
                           y3="1.12008"
                           yFract="0.24973245"
                           z3="7.80348"
                           zFract="0.35201032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12133"
                           xFract="0.80520637"
                           y3="3.40552"
                           yFract="0.75929295"
                           z3="7.9067"
                           zFract="0.3494469"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.44497"
                           xFract="0.63498398"
                           y3="2.02011"
                           yFract="0.45040266"
                           z3="9.87352"
                           zFract="0.4493326"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.77718"
                           xFract="-0.01976508"
                           y3="3.27155"
                           yFract="0.72942307"
                           z3="12.1902"
                           zFract="0.56417101"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1768"
                           xFract="-0.02051148"
                           y3="3.9739"
                           yFract="0.88601866"
                           z3="8.57487"
                           zFract="0.39138357"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26445"
                           xFract="0.45340712"
                           y3="-0.14067"
                           yFract="-0.03136371"
                           z3="8.33248"
                           zFract="0.38657386"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.5212"
                           xFract="0.20883164"
                           y3="2.50841"
                           yFract="0.55927378"
                           z3="11.47483"
                           zFract="0.52956926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06384"
                           xFract="0.14419936"
                           y3="0.55349"
                           yFract="0.12340584"
                           z3="5.36081"
                           zFract="0.24876588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36571"
                           xFract="0.14430274"
                           y3="2.81876"
                           yFract="0.62846925"
                           z3="5.53886"
                           zFract="0.24962106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67247"
                           xFract="0.64815463"
                           y3="0.55681"
                           yFract="0.12414607"
                           z3="5.48501"
                           zFract="0.24708908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93905"
                           xFract="0.64764381"
                           y3="2.76618"
                           yFract="0.61674604"
                           z3="5.73004"
                           zFract="0.25129753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27228"
                           xFract="0.3019882"
                           y3="1.23633"
                           yFract="0.27565149"
                           z3="7.46081"
                           zFract="0.34315264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58068"
                           xFract="0.31716905"
                           y3="3.37721"
                           yFract="0.75298097"
                           z3="7.9100"
                           zFract="0.35698085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86869"
                           xFract="0.81664635"
                           y3="1.12201"
                           yFract="0.25016276"
                           z3="7.8029"
                           zFract="0.351981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12162"
                           xFract="0.80513582"
                           y3="3.40666"
                           yFract="0.75954712"
                           z3="7.90627"
                           zFract="0.34942389"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.44268"
                           xFract="0.63439243"
                           y3="2.02145"
                           yFract="0.45070143"
                           z3="9.87375"
                           zFract="0.44934782"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.77525"
                           xFract="-0.02016819"
                           y3="3.27182"
                           yFract="0.72948327"
                           z3="12.19396"
                           zFract="0.56435341"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1756"
                           xFract="-0.02073681"
                           y3="3.97384"
                           yFract="0.88600528"
                           z3="8.57537"
                           zFract="0.39141071"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26411"
                           xFract="0.45317258"
                           y3="-0.13915"
                           yFract="-0.03102481"
                           z3="8.33259"
                           zFract="0.38657748"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.52095"
                           xFract="0.2085212"
                           y3="2.51077"
                           yFract="0.55979996"
                           z3="11.47889"
                           zFract="0.52975747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06484"
                           xFract="0.1442261"
                           y3="0.55499"
                           yFract="0.12374028"
                           z3="5.36116"
                           zFract="0.24877699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36534"
                           xFract="0.14365813"
                           y3="2.82392"
                           yFract="0.62961972"
                           z3="5.53559"
                           zFract="0.24945933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67251"
                           xFract="0.64815459"
                           y3="0.55688"
                           yFract="0.12416167"
                           z3="5.48721"
                           zFract="0.24719258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94111"
                           xFract="0.6477633"
                           y3="2.76869"
                           yFract="0.61730567"
                           z3="5.73032"
                           zFract="0.25130059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27136"
                           xFract="0.30137165"
                           y3="1.24028"
                           yFract="0.27653218"
                           z3="7.4624"
                           zFract="0.34322366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5783"
                           xFract="0.31581488"
                           y3="3.38526"
                           yFract="0.75477579"
                           z3="7.90885"
                           zFract="0.35692005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86737"
                           xFract="0.815747"
                           y3="1.12781"
                           yFract="0.25145593"
                           z3="7.80115"
                           zFract="0.35189261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12248"
                           xFract="0.80492114"
                           y3="3.41009"
                           yFract="0.76031188"
                           z3="7.9050"
                           zFract="0.3493558"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4358"
                           xFract="0.63261586"
                           y3="2.02547"
                           yFract="0.45159773"
                           z3="9.87443"
                           zFract="0.44939302"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.76946"
                           xFract="-0.02137864"
                           y3="3.27264"
                           yFract="0.7296661"
                           z3="12.20524"
                           zFract="0.5649006"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1720"
                           xFract="-0.02141169"
                           y3="3.97365"
                           yFract="0.88596292"
                           z3="8.57688"
                           zFract="0.39149261"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26309"
                           xFract="0.45247116"
                           y3="-0.13461"
                           yFract="-0.03001257"
                           z3="8.33292"
                           zFract="0.3865884"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.5202"
                           xFract="0.20759099"
                           y3="2.51784"
                           yFract="0.56137628"
                           z3="11.49107"
                           zFract="0.53032211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06686"
                           xFract="0.14428566"
                           y3="0.55797"
                           yFract="0.1244047"
                           z3="5.36186"
                           zFract="0.24879919"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36458"
                           xFract="0.14236614"
                           y3="2.83423"
                           yFract="0.63191843"
                           z3="5.52904"
                           zFract="0.24913547"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67259"
                           xFract="0.64815451"
                           y3="0.55702"
                           yFract="0.12419289"
                           z3="5.49161"
                           zFract="0.24739957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94522"
                           xFract="0.64799924"
                           y3="2.77372"
                           yFract="0.61842715"
                           z3="5.73087"
                           zFract="0.25130626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26954"
                           xFract="0.30014351"
                           y3="1.24817"
                           yFract="0.27829133"
                           z3="7.46559"
                           zFract="0.34336614"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57355"
                           xFract="0.31310846"
                           y3="3.40136"
                           yFract="0.75836544"
                           z3="7.90654"
                           zFract="0.35679795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86474"
                           xFract="0.81395022"
                           y3="1.13941"
                           yFract="0.25404226"
                           z3="7.79765"
                           zFract="0.3517158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12419"
                           xFract="0.80448985"
                           y3="3.41695"
                           yFract="0.76184138"
                           z3="7.90245"
                           zFract="0.34921917"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.42205"
                           xFract="0.62906464"
                           y3="2.03351"
                           yFract="0.45339032"
                           z3="9.87579"
                           zFract="0.44948339"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.75787"
                           xFract="-0.02380035"
                           y3="3.27427"
                           yFract="0.73002952"
                           z3="12.22781"
                           zFract="0.56599549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1648"
                           xFract="-0.02276034"
                           y3="3.97326"
                           yFract="0.88587596"
                           z3="8.57988"
                           zFract="0.39165549"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26105"
                           xFract="0.45106943"
                           y3="-0.12554"
                           yFract="-0.02799033"
                           z3="8.33359"
                           zFract="0.38661073"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51869"
                           xFract="0.20572642"
                           y3="2.5320"
                           yFract="0.56453339"
                           z3="11.51544"
                           zFract="0.53145185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06782"
                           xFract="0.14429466"
                           y3="0.55956"
                           yFract="0.1247592"
                           z3="5.36204"
                           zFract="0.24880226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36606"
                           xFract="0.14257009"
                           y3="2.83497"
                           yFract="0.63208342"
                           z3="5.52736"
                           zFract="0.24905075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67219"
                           xFract="0.64776176"
                           y3="0.55986"
                           yFract="0.12482609"
                           z3="5.49216"
                           zFract="0.24742192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94487"
                           xFract="0.6478094"
                           y3="2.77482"
                           yFract="0.61867241"
                           z3="5.73023"
                           zFract="0.25127526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26972"
                           xFract="0.29984512"
                           y3="1.25117"
                           yFract="0.27896021"
                           z3="7.46612"
                           zFract="0.3433856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57305"
                           xFract="0.31250869"
                           y3="3.40589"
                           yFract="0.75937545"
                           z3="7.9066"
                           zFract="0.35679466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86303"
                           xFract="0.81332531"
                           y3="1.14206"
                           yFract="0.2546331"
                           z3="7.7982"
                           zFract="0.35174224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12402"
                           xFract="0.80404605"
                           y3="3.42065"
                           yFract="0.76266633"
                           z3="7.90296"
                           zFract="0.34923753"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.41747"
                           xFract="0.62793264"
                           y3="2.03573"
                           yFract="0.45388529"
                           z3="9.87479"
                           zFract="0.44944575"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.75326"
                           xFract="-0.02479822"
                           y3="3.27523"
                           yFract="0.73024356"
                           z3="12.23539"
                           zFract="0.56636458"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16286"
                           xFract="-0.02319871"
                           y3="3.97383"
                           yFract="0.88600305"
                           z3="8.58045"
                           zFract="0.39168701"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26019"
                           xFract="0.4505922"
                           y3="-0.12274"
                           yFract="-0.02736605"
                           z3="8.33316"
                           zFract="0.38658826"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51878"
                           xFract="0.20529513"
                           y3="2.53604"
                           yFract="0.56543415"
                           z3="11.52282"
                           zFract="0.53179281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07005"
                           xFract="0.14431708"
                           y3="0.56324"
                           yFract="0.12557969"
                           z3="5.36247"
                           zFract="0.24880995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36949"
                           xFract="0.14304218"
                           y3="2.83669"
                           yFract="0.63246691"
                           z3="5.52345"
                           zFract="0.24885363"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67124"
                           xFract="0.6468462"
                           y3="0.56645"
                           yFract="0.12629539"
                           z3="5.49344"
                           zFract="0.247474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94404"
                           xFract="0.64736351"
                           y3="2.77739"
                           yFract="0.61924542"
                           z3="5.72876"
                           zFract="0.25120405"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27014"
                           xFract="0.29915221"
                           y3="1.25814"
                           yFract="0.28051423"
                           z3="7.46735"
                           zFract="0.34343075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5719"
                           xFract="0.31111909"
                           y3="3.4164"
                           yFract="0.76171875"
                           z3="7.90673"
                           zFract="0.35678656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85904"
                           xFract="0.81186868"
                           y3="1.14823"
                           yFract="0.25600876"
                           z3="7.79947"
                           zFract="0.35180333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12363"
                           xFract="0.80301552"
                           y3="3.42925"
                           yFract="0.76458378"
                           z3="7.90413"
                           zFract="0.34927946"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.40684"
                           xFract="0.62530447"
                           y3="2.04089"
                           yFract="0.45503576"
                           z3="9.87248"
                           zFract="0.44935889"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.74254"
                           xFract="-0.02711616"
                           y3="3.27744"
                           yFract="0.7307363"
                           z3="12.25298"
                           zFract="0.56722118"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15836"
                           xFract="-0.02421307"
                           y3="3.97513"
                           yFract="0.8862929"
                           z3="8.58176"
                           zFract="0.39175959"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25819"
                           xFract="0.44948474"
                           y3="-0.11625"
                           yFract="-0.02591904"
                           z3="8.33217"
                           zFract="0.38653652"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51899"
                           xFract="0.20429397"
                           y3="2.54542"
                           yFract="0.56752551"
                           z3="11.53997"
                           zFract="0.53258515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07451"
                           xFract="0.1443608"
                           y3="0.57061"
                           yFract="0.12722291"
                           z3="5.36332"
                           zFract="0.24882485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37636"
                           xFract="0.1439894"
                           y3="2.84012"
                           yFract="0.63323166"
                           z3="5.51562"
                           zFract="0.24845889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66935"
                           xFract="0.64501589"
                           y3="0.57964"
                           yFract="0.12923623"
                           z3="5.49601"
                           zFract="0.2475786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94238"
                           xFract="0.64647172"
                           y3="2.78253"
                           yFract="0.62039143"
                           z3="5.72582"
                           zFract="0.25106164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27098"
                           xFract="0.2977664"
                           y3="1.27208"
                           yFract="0.28362229"
                           z3="7.46982"
                           zFract="0.3435215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56961"
                           xFract="0.30834184"
                           y3="3.43742"
                           yFract="0.76640536"
                           z3="7.90699"
                           zFract="0.35677032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85107"
                           xFract="0.80895956"
                           y3="1.16055"
                           yFract="0.25875562"
                           z3="7.80201"
                           zFract="0.35192551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12285"
                           xFract="0.80095445"
                           y3="3.44645"
                           yFract="0.76841868"
                           z3="7.90647"
                           zFract="0.34936331"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.38557"
                           xFract="0.6200462"
                           y3="2.05121"
                           yFract="0.4573367"
                           z3="9.86784"
                           zFract="0.44918425"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.72112"
                           xFract="-0.03175038"
                           y3="3.28188"
                           yFract="0.73172624"
                           z3="12.28817"
                           zFract="0.56893477"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14935"
                           xFract="-0.02624595"
                           y3="3.97775"
                           yFract="0.88687705"
                           z3="8.58438"
                           zFract="0.39190474"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25419"
                           xFract="0.44726984"
                           y3="-0.10327"
                           yFract="-0.02302502"
                           z3="8.33018"
                           zFract="0.38643255"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51941"
                           xFract="0.20229164"
                           y3="2.56418"
                           yFract="0.57170823"
                           z3="11.57427"
                           zFract="0.53416984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07302"
                           xFract="0.14434595"
                           y3="0.56815"
                           yFract="0.12667443"
                           z3="5.36303"
                           zFract="0.24881958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37407"
                           xFract="0.1436744"
                           y3="2.83897"
                           yFract="0.63297526"
                           z3="5.51823"
                           zFract="0.24859048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66998"
                           xFract="0.64562637"
                           y3="0.57524"
                           yFract="0.12825521"
                           z3="5.49516"
                           zFract="0.24754406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94293"
                           xFract="0.64676908"
                           y3="2.78081"
                           yFract="0.62000794"
                           z3="5.72681"
                           zFract="0.2511096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2707"
                           xFract="0.29822871"
                           y3="1.26743"
                           yFract="0.28258553"
                           z3="7.4690"
                           zFract="0.34349141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57038"
                           xFract="0.30926925"
                           y3="3.43041"
                           yFract="0.76484241"
                           z3="7.9069"
                           zFract="0.35677556"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85373"
                           xFract="0.80993028"
                           y3="1.15644"
                           yFract="0.25783926"
                           z3="7.80116"
                           zFract="0.35188462"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12311"
                           xFract="0.80164221"
                           y3="3.44071"
                           yFract="0.76713889"
                           z3="7.90569"
                           zFract="0.34933537"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.39267"
                           xFract="0.62180089"
                           y3="2.04777"
                           yFract="0.45656972"
                           z3="9.86939"
                           zFract="0.44924259"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.72827"
                           xFract="-0.03020371"
                           y3="3.2804"
                           yFract="0.73139626"
                           z3="12.27643"
                           zFract="0.56836307"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15235"
                           xFract="-0.02556823"
                           y3="3.97687"
                           yFract="0.88668085"
                           z3="8.58351"
                           zFract="0.39185654"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25552"
                           xFract="0.44800898"
                           y3="-0.10761"
                           yFract="-0.02399267"
                           z3="8.33084"
                           zFract="0.38646708"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51927"
                           xFract="0.20295982"
                           y3="2.55792"
                           yFract="0.5703125"
                           z3="11.56282"
                           zFract="0.53364083"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07358"
                           xFract="0.14421099"
                           y3="0.57034"
                           yFract="0.12716271"
                           z3="5.36349"
                           zFract="0.248836"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37554"
                           xFract="0.14392417"
                           y3="2.83928"
                           yFract="0.63304438"
                           z3="5.51763"
                           zFract="0.24855743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66998"
                           xFract="0.64521321"
                           y3="0.57896"
                           yFract="0.12908462"
                           z3="5.4948"
                           zFract="0.24752087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94239"
                           xFract="0.64649365"
                           y3="2.78235"
                           yFract="0.62035129"
                           z3="5.72625"
                           zFract="0.25108219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27064"
                           xFract="0.29767401"
                           y3="1.27232"
                           yFract="0.2836758"
                           z3="7.46913"
                           zFract="0.34348955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57021"
                           xFract="0.3087566"
                           y3="3.43473"
                           yFract="0.7658056"
                           z3="7.90715"
                           zFract="0.35678062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85207"
                           xFract="0.80927617"
                           y3="1.15944"
                           yFract="0.25850813"
                           z3="7.80239"
                           zFract="0.35194239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12181"
                           xFract="0.80093886"
                           y3="3.44478"
                           yFract="0.76804634"
                           z3="7.90543"
                           zFract="0.34932007"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.38691"
                           xFract="0.620373"
                           y3="2.0506"
                           yFract="0.4572007"
                           z3="9.86788"
                           zFract="0.44918329"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.72444"
                           xFract="-0.03088307"
                           y3="3.27985"
                           yFract="0.73127363"
                           z3="12.28386"
                           zFract="0.56872536"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15095"
                           xFract="-0.02603436"
                           y3="3.97863"
                           yFract="0.88707326"
                           z3="8.58453"
                           zFract="0.39190573"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25438"
                           xFract="0.44741652"
                           y3="-0.10426"
                           yFract="-0.02324575"
                           z3="8.3304"
                           zFract="0.38644403"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.5174"
                           xFract="0.20184196"
                           y3="2.56473"
                           yFract="0.57183085"
                           z3="11.57374"
                           zFract="0.53414973"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07402"
                           xFract="0.14410502"
                           y3="0.57206"
                           yFract="0.1275462"
                           z3="5.36385"
                           zFract="0.24884883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37669"
                           xFract="0.14411873"
                           y3="2.83953"
                           yFract="0.63310012"
                           z3="5.51715"
                           zFract="0.24853107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66998"
                           xFract="0.6448878"
                           y3="0.58189"
                           yFract="0.12973789"
                           z3="5.49452"
                           zFract="0.24750278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94195"
                           xFract="0.64627309"
                           y3="2.78357"
                           yFract="0.62062331"
                           z3="5.72581"
                           zFract="0.25106067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27059"
                           xFract="0.29723565"
                           y3="1.27618"
                           yFract="0.28453642"
                           z3="7.46923"
                           zFract="0.34348796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57008"
                           xFract="0.30835163"
                           y3="3.43815"
                           yFract="0.76656812"
                           z3="7.90734"
                           zFract="0.35678424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85077"
                           xFract="0.80876273"
                           y3="1.1618"
                           yFract="0.25903432"
                           z3="7.80335"
                           zFract="0.35198747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12077"
                           xFract="0.80038129"
                           y3="3.44799"
                           yFract="0.76876204"
                           z3="7.90522"
                           zFract="0.34930781"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.38237"
                           xFract="0.61924651"
                           y3="2.05284"
                           yFract="0.45770013"
                           z3="9.86669"
                           zFract="0.44913654"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.72142"
                           xFract="-0.03141806"
                           y3="3.27941"
                           yFract="0.73117553"
                           z3="12.28973"
                           zFract="0.56901158"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14985"
                           xFract="-0.02640139"
                           y3="3.98002"
                           yFract="0.88738317"
                           z3="8.58533"
                           zFract="0.3919443"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25349"
                           xFract="0.44695237"
                           y3="-0.10163"
                           yFract="-0.02265937"
                           z3="8.33006"
                           zFract="0.38642618"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51593"
                           xFract="0.20096136"
                           y3="2.5701"
                           yFract="0.57302815"
                           z3="11.58235"
                           zFract="0.53455096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07424"
                           xFract="0.14405204"
                           y3="0.57292"
                           yFract="0.12773794"
                           z3="5.36403"
                           zFract="0.24885525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37727"
                           xFract="0.14421642"
                           y3="2.83966"
                           yFract="0.6331291"
                           z3="5.51692"
                           zFract="0.24851833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66998"
                           xFract="0.64472565"
                           y3="0.58335"
                           yFract="0.13006341"
                           z3="5.49438"
                           zFract="0.24749374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94174"
                           xFract="0.64616474"
                           y3="2.78418"
                           yFract="0.62075931"
                           z3="5.72559"
                           zFract="0.25104989"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27056"
                           xFract="0.29701661"
                           y3="1.2781"
                           yFract="0.2849645"
                           z3="7.46928"
                           zFract="0.3434872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57001"
                           xFract="0.30814929"
                           y3="3.43985"
                           yFract="0.76694715"
                           z3="7.90744"
                           zFract="0.35678632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85012"
                           xFract="0.80850601"
                           y3="1.16298"
                           yFract="0.25929741"
                           z3="7.80383"
                           zFract="0.35201"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12026"
                           xFract="0.80010499"
                           y3="3.44959"
                           yFract="0.76911877"
                           z3="7.90512"
                           zFract="0.34930189"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.38011"
                           xFract="0.6186852"
                           y3="2.05396"
                           yFract="0.45794984"
                           z3="9.86609"
                           zFract="0.4491129"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.71991"
                           xFract="-0.03168666"
                           y3="3.2792"
                           yFract="0.73112871"
                           z3="12.29265"
                           zFract="0.56915397"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1493"
                           xFract="-0.02658436"
                           y3="3.98071"
                           yFract="0.88753701"
                           z3="8.58573"
                           zFract="0.3919636"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25304"
                           xFract="0.44671877"
                           y3="-0.10031"
                           yFract="-0.02236506"
                           z3="8.32989"
                           zFract="0.38641726"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51519"
                           xFract="0.20052176"
                           y3="2.57277"
                           yFract="0.57362345"
                           z3="11.58665"
                           zFract="0.53475138"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0737"
                           xFract="0.1437333"
                           y3="0.57485"
                           yFract="0.12816825"
                           z3="5.36475"
                           zFract="0.24888753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37747"
                           xFract="0.14420733"
                           y3="2.84009"
                           yFract="0.63322498"
                           z3="5.51824"
                           zFract="0.24857927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67079"
                           xFract="0.64459571"
                           y3="0.58593"
                           yFract="0.13063865"
                           z3="5.49295"
                           zFract="0.24741967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9416"
                           xFract="0.64593776"
                           y3="2.78598"
                           yFract="0.62116064"
                           z3="5.72562"
                           zFract="0.2510487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26989"
                           xFract="0.29631622"
                           y3="1.28324"
                           yFract="0.28611052"
                           z3="7.46891"
                           zFract="0.3434631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56997"
                           xFract="0.30790833"
                           y3="3.44195"
                           yFract="0.76741536"
                           z3="7.90775"
                           zFract="0.35679755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84964"
                           xFract="0.80816333"
                           y3="1.16523"
                           yFract="0.25979907"
                           z3="7.80514"
                           zFract="0.3520694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.79940164"
                           y3="3.45225"
                           yFract="0.76971185"
                           z3="7.90356"
                           zFract="0.34922998"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.3752"
                           xFract="0.61747051"
                           y3="2.05635"
                           yFract="0.45848272"
                           z3="9.86507"
                           zFract="0.44907499"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.71496"
                           xFract="-0.03275137"
                           y3="3.28017"
                           yFract="0.73134498"
                           z3="12.3001"
                           zFract="0.56951789"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14933"
                           xFract="-0.02689286"
                           y3="3.98354"
                           yFract="0.88816799"
                           z3="8.58683"
                           zFract="0.39201065"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25205"
                           xFract="0.4461953"
                           y3="-0.09732"
                           yFract="-0.02169842"
                           z3="8.32963"
                           zFract="0.38640286"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.5152"
                           xFract="0.2000428"
                           y3="2.5771"
                           yFract="0.57458886"
                           z3="11.59446"
                           zFract="0.53511236"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07208"
                           xFract="0.14277816"
                           y3="0.58063"
                           yFract="0.12945696"
                           z3="5.36693"
                           zFract="0.24898534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37809"
                           xFract="0.14418059"
                           y3="2.84141"
                           yFract="0.63351928"
                           z3="5.5222"
                           zFract="0.24876199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67321"
                           xFract="0.64420616"
                           y3="0.59365"
                           yFract="0.13235989"
                           z3="5.48867"
                           zFract="0.24719799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94118"
                           xFract="0.64525572"
                           y3="2.79139"
                           yFract="0.62236685"
                           z3="5.72569"
                           zFract="0.25104418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26789"
                           xFract="0.29421698"
                           y3="1.29866"
                           yFract="0.28954855"
                           z3="7.4678"
                           zFract="0.34339078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56986"
                           xFract="0.30718959"
                           y3="3.44823"
                           yFract="0.76881555"
                           z3="7.90869"
                           zFract="0.3568317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84823"
                           xFract="0.80713884"
                           y3="1.1720"
                           yFract="0.2613085"
                           z3="7.80907"
                           zFract="0.35224746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11181"
                           xFract="0.79728966"
                           y3="3.46023"
                           yFract="0.77149106"
                           z3="7.89886"
                           zFract="0.34901335"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.36049"
                           xFract="0.61383033"
                           y3="2.06352"
                           yFract="0.46008134"
                           z3="9.8620"
                           zFract="0.44896071"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.7001"
                           xFract="-0.03594854"
                           y3="3.28309"
                           yFract="0.73199602"
                           z3="12.32242"
                           zFract="0.57060827"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1494"
                           xFract="-0.02782225"
                           y3="3.99203"
                           yFract="0.89006091"
                           z3="8.59014"
                           zFract="0.39215233"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24908"
                           xFract="0.44462377"
                           y3="-0.08834"
                           yFract="-0.01969624"
                           z3="8.32885"
                           zFract="0.38635966"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.5152"
                           xFract="0.1986001"
                           y3="2.59009"
                           yFract="0.57748511"
                           z3="11.61791"
                           zFract="0.53619632"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07151"
                           xFract="0.1424414"
                           y3="0.58267"
                           yFract="0.1299118"
                           z3="5.3677"
                           zFract="0.24901988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37831"
                           xFract="0.14417204"
                           y3="2.84187"
                           yFract="0.63362184"
                           z3="5.5236"
                           zFract="0.2488266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67406"
                           xFract="0.64406951"
                           y3="0.59636"
                           yFract="0.13296411"
                           z3="5.48716"
                           zFract="0.24711982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94103"
                           xFract="0.64501459"
                           y3="2.7933"
                           yFract="0.6227927"
                           z3="5.72571"
                           zFract="0.25104236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26719"
                           xFract="0.29347747"
                           y3="1.3041"
                           yFract="0.29076145"
                           z3="7.46741"
                           zFract="0.34336533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56981"
                           xFract="0.30693448"
                           y3="3.45044"
                           yFract="0.76930829"
                           z3="7.90902"
                           zFract="0.35684371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84773"
                           xFract="0.80677785"
                           y3="1.17438"
                           yFract="0.26183915"
                           z3="7.81046"
                           zFract="0.35231046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10958"
                           xFract="0.79654645"
                           y3="3.46304"
                           yFract="0.77211758"
                           z3="7.89721"
                           zFract="0.34893729"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.35531"
                           xFract="0.61254789"
                           y3="2.06605"
                           yFract="0.46064542"
                           z3="9.86092"
                           zFract="0.44892051"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.69486"
                           xFract="-0.03707487"
                           y3="3.28411"
                           yFract="0.73222344"
                           z3="12.33029"
                           zFract="0.57099276"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14942"
                           xFract="-0.02815046"
                           y3="3.99502"
                           yFract="0.89072756"
                           z3="8.59131"
                           zFract="0.39220245"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24803"
                           xFract="0.44406982"
                           y3="-0.08518"
                           yFract="-0.01899169"
                           z3="8.32858"
                           zFract="0.38634468"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51521"
                           xFract="0.19809448"
                           y3="2.59466"
                           yFract="0.57850403"
                           z3="11.62617"
                           zFract="0.53657812"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06986"
                           xFract="0.14192471"
                           y3="0.58445"
                           yFract="0.13030867"
                           z3="5.36903"
                           zFract="0.24908438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37651"
                           xFract="0.14344532"
                           y3="2.84528"
                           yFract="0.63438213"
                           z3="5.52595"
                           zFract="0.2489369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67547"
                           xFract="0.64421994"
                           y3="0.59746"
                           yFract="0.13320937"
                           z3="5.48535"
                           zFract="0.24702857"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94139"
                           xFract="0.64470991"
                           y3="2.79667"
                           yFract="0.62354407"
                           z3="5.72613"
                           zFract="0.2510555"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26545"
                           xFract="0.29272793"
                           y3="1.30782"
                           yFract="0.29159086"
                           z3="7.4678"
                           zFract="0.34338252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56845"
                           xFract="0.30645942"
                           y3="3.45235"
                           yFract="0.76973414"
                           z3="7.90974"
                           zFract="0.35687839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84872"
                           xFract="0.80682375"
                           y3="1.17569"
                           yFract="0.26213123"
                           z3="7.81141"
                           zFract="0.35235021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10858"
                           xFract="0.79584002"
                           y3="3.46766"
                           yFract="0.77314765"
                           z3="7.89506"
                           zFract="0.34883109"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.3483"
                           xFract="0.61081505"
                           y3="2.06945"
                           yFract="0.46140349"
                           z3="9.86219"
                           zFract="0.44899494"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.68949"
                           xFract="-0.03818302"
                           y3="3.28474"
                           yFract="0.73236391"
                           z3="12.33845"
                           zFract="0.57139194"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14972"
                           xFract="-0.02866887"
                           y3="4.00021"
                           yFract="0.89188472"
                           z3="8.59066"
                           zFract="0.39216227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2470"
                           xFract="0.44325874"
                           y3="-0.07967"
                           yFract="-0.01776318"
                           z3="8.32725"
                           zFract="0.38627574"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51385"
                           xFract="0.19708077"
                           y3="2.60142"
                           yFract="0.58001124"
                           z3="11.63756"
                           zFract="0.53710778"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06811"
                           xFract="0.14137759"
                           y3="0.58633"
                           yFract="0.13072783"
                           z3="5.37044"
                           zFract="0.24915277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37462"
                           xFract="0.14268011"
                           y3="2.84888"
                           yFract="0.63518479"
                           z3="5.52843"
                           zFract="0.24905327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67695"
                           xFract="0.64437723"
                           y3="0.59862"
                           yFract="0.133468"
                           z3="5.48344"
                           zFract="0.24693231"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94177"
                           xFract="0.64438799"
                           y3="2.80023"
                           yFract="0.62433781"
                           z3="5.72657"
                           zFract="0.2510692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26361"
                           xFract="0.29193573"
                           y3="1.31175"
                           yFract="0.29246709"
                           z3="7.46821"
                           zFract="0.3434006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56701"
                           xFract="0.3059589"
                           y3="3.45435"
                           yFract="0.77018006"
                           z3="7.91051"
                           zFract="0.35691551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84977"
                           xFract="0.80687237"
                           y3="1.17708"
                           yFract="0.26244114"
                           z3="7.81242"
                           zFract="0.35239248"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10754"
                           xFract="0.79509697"
                           y3="3.47254"
                           yFract="0.77423569"
                           z3="7.8928"
                           zFract="0.34871938"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.3409"
                           xFract="0.6089857"
                           y3="2.07304"
                           yFract="0.46220391"
                           z3="9.86354"
                           zFract="0.44907395"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.68383"
                           xFract="-0.03935056"
                           y3="3.2854"
                           yFract="0.73251106"
                           z3="12.34705"
                           zFract="0.57181266"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15002"
                           xFract="-0.0292195"
                           y3="4.00569"
                           yFract="0.89310654"
                           z3="8.58997"
                           zFract="0.39211971"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24591"
                           xFract="0.44240274"
                           y3="-0.07386"
                           yFract="-0.01646779"
                           z3="8.32585"
                           zFract="0.38620317"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51243"
                           xFract="0.19601437"
                           y3="2.60855"
                           yFract="0.58160094"
                           z3="11.64958"
                           zFract="0.53766671"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06462"
                           xFract="0.14028528"
                           y3="0.59009"
                           yFract="0.13156616"
                           z3="5.37326"
                           zFract="0.24928952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37084"
                           xFract="0.14115079"
                           y3="2.85607"
                           yFract="0.63678787"
                           z3="5.53339"
                           zFract="0.24928603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67991"
                           xFract="0.64469182"
                           y3="0.60094"
                           yFract="0.13398527"
                           z3="5.47962"
                           zFract="0.24673978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94254"
                           xFract="0.64374831"
                           y3="2.80733"
                           yFract="0.62592082"
                           z3="5.72745"
                           zFract="0.25109661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25993"
                           xFract="0.29035133"
                           y3="1.31961"
                           yFract="0.29421955"
                           z3="7.46904"
                           zFract="0.34343723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56413"
                           xFract="0.30495565"
                           y3="3.45837"
                           yFract="0.77107636"
                           z3="7.91204"
                           zFract="0.35698925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85188"
                           xFract="0.80697376"
                           y3="1.17984"
                           yFract="0.26305651"
                           z3="7.81443"
                           zFract="0.35247655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10544"
                           xFract="0.79360701"
                           y3="3.4823"
                           yFract="0.77641178"
                           z3="7.88827"
                           zFract="0.34849555"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.32611"
                           xFract="0.60532782"
                           y3="2.08023"
                           yFract="0.46380699"
                           z3="9.86623"
                           zFract="0.44923145"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.67251"
                           xFract="-0.04168565"
                           y3="3.28672"
                           yFract="0.73280537"
                           z3="12.36426"
                           zFract="0.57265456"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15063"
                           xFract="-0.0303177"
                           y3="4.01664"
                           yFract="0.89554795"
                           z3="8.58859"
                           zFract="0.3920346"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24372"
                           xFract="0.44068991"
                           y3="-0.06225"
                           yFract="-0.01387923"
                           z3="8.32305"
                           zFract="0.38605808"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50957"
                           xFract="0.1938777"
                           y3="2.62281"
                           yFract="0.58478034"
                           z3="11.67361"
                           zFract="0.53878415"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06606"
                           xFract="0.14073582"
                           y3="0.58854"
                           yFract="0.13122057"
                           z3="5.37209"
                           zFract="0.24923279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3724"
                           xFract="0.14178223"
                           y3="2.8531"
                           yFract="0.63612568"
                           z3="5.53135"
                           zFract="0.24919031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67869"
                           xFract="0.64456147"
                           y3="0.59999"
                           yFract="0.13377346"
                           z3="5.48119"
                           zFract="0.24681891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94222"
                           xFract="0.64401186"
                           y3="2.8044"
                           yFract="0.62526755"
                           z3="5.72709"
                           zFract="0.25108546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26145"
                           xFract="0.29100503"
                           y3="1.31637"
                           yFract="0.29349716"
                           z3="7.4687"
                           zFract="0.34342222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56532"
                           xFract="0.30537007"
                           y3="3.45671"
                           yFract="0.77070625"
                           z3="7.91141"
                           zFract="0.35695888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85101"
                           xFract="0.80693218"
                           y3="1.1787"
                           yFract="0.26280233"
                           z3="7.8136"
                           zFract="0.35244183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1063"
                           xFract="0.79421975"
                           y3="3.47828"
                           yFract="0.77551548"
                           z3="7.89013"
                           zFract="0.34858748"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.33221"
                           xFract="0.60683588"
                           y3="2.07727"
                           yFract="0.46314703"
                           z3="9.86512"
                           zFract="0.44916645"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.67718"
                           xFract="-0.04072172"
                           y3="3.28617"
                           yFract="0.73268274"
                           z3="12.35717"
                           zFract="0.57230771"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15038"
                           xFract="-0.02986403"
                           y3="4.01212"
                           yFract="0.89454017"
                           z3="8.58916"
                           zFract="0.39206975"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24462"
                           xFract="0.4413959"
                           y3="-0.06704"
                           yFract="-0.0149472"
                           z3="8.32421"
                           zFract="0.38611818"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51075"
                           xFract="0.19475888"
                           y3="2.61693"
                           yFract="0.58346934"
                           z3="11.6637"
                           zFract="0.53832332"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06522"
                           xFract="0.14045681"
                           y3="0.58959"
                           yFract="0.13145468"
                           z3="5.37285"
                           zFract="0.24926929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37124"
                           xFract="0.14127921"
                           y3="2.85561"
                           yFract="0.63668531"
                           z3="5.53238"
                           zFract="0.24923803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67904"
                           xFract="0.64454362"
                           y3="0.60076"
                           yFract="0.13394513"
                           z3="5.48045"
                           zFract="0.24678172"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9422"
                           xFract="0.64377032"
                           y3="2.80654"
                           yFract="0.62574468"
                           z3="5.72734"
                           zFract="0.25109373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26047"
                           xFract="0.29061788"
                           y3="1.31815"
                           yFract="0.29389403"
                           z3="7.46889"
                           zFract="0.34343104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56453"
                           xFract="0.30510295"
                           y3="3.45774"
                           yFract="0.77093589"
                           z3="7.91211"
                           zFract="0.35699244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8517"
                           xFract="0.80693563"
                           y3="1.17987"
                           yFract="0.2630632"
                           z3="7.81434"
                           zFract="0.35247278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10604"
                           xFract="0.7937952"
                           y3="3.48165"
                           yFract="0.77626686"
                           z3="7.88919"
                           zFract="0.34853829"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.32739"
                           xFract="0.60565636"
                           y3="2.0795"
                           yFract="0.46364423"
                           z3="9.86624"
                           zFract="0.44922944"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.67215"
                           xFract="-0.0418863"
                           y3="3.2879"
                           yFract="0.73306846"
                           z3="12.3636"
                           zFract="0.57262251"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15025"
                           xFract="-0.03030898"
                           y3="4.0159"
                           yFract="0.89538296"
                           z3="8.58817"
                           zFract="0.39201713"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24401"
                           xFract="0.44089924"
                           y3="-0.06363"
                           yFract="-0.01418691"
                           z3="8.32331"
                           zFract="0.38607181"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51124"
                           xFract="0.19448155"
                           y3="2.62028"
                           yFract="0.58421625"
                           z3="11.67009"
                           zFract="0.53861759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06428"
                           xFract="0.14014403"
                           y3="0.59077"
                           yFract="0.13171777"
                           z3="5.37368"
                           zFract="0.24930917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36994"
                           xFract="0.14071801"
                           y3="2.8584"
                           yFract="0.63730736"
                           z3="5.53353"
                           zFract="0.24929134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67944"
                           xFract="0.64452433"
                           y3="0.60163"
                           yFract="0.13413911"
                           z3="5.47963"
                           zFract="0.24674045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94217"
                           xFract="0.6435013"
                           y3="2.80891"
                           yFract="0.6262731"
                           z3="5.72762"
                           zFract="0.25110306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25937"
                           xFract="0.29018531"
                           y3="1.32013"
                           yFract="0.29433549"
                           z3="7.46911"
                           zFract="0.34344128"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56365"
                           xFract="0.3048051"
                           y3="3.45889"
                           yFract="0.7711923"
                           z3="7.91289"
                           zFract="0.35702984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85248"
                           xFract="0.80694205"
                           y3="1.18117"
                           yFract="0.26335304"
                           z3="7.81516"
                           zFract="0.35250702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10575"
                           xFract="0.79332154"
                           y3="3.48541"
                           yFract="0.77710518"
                           z3="7.88814"
                           zFract="0.34848334"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.32201"
                           xFract="0.60434082"
                           y3="2.08198"
                           yFract="0.46419717"
                           z3="9.8675"
                           zFract="0.44930024"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.66653"
                           xFract="-0.04318605"
                           y3="3.28982"
                           yFract="0.73349654"
                           z3="12.37078"
                           zFract="0.57297406"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15011"
                           xFract="-0.0308025"
                           y3="4.0201"
                           yFract="0.89631938"
                           z3="8.58706"
                           zFract="0.39195818"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24332"
                           xFract="0.44034381"
                           y3="-0.05983"
                           yFract="-0.01333967"
                           z3="8.3223"
                           zFract="0.38601983"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51179"
                           xFract="0.19417251"
                           y3="2.62402"
                           yFract="0.58505012"
                           z3="11.67721"
                           zFract="0.53894547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0624"
                           xFract="0.13951957"
                           y3="0.59312"
                           yFract="0.13224172"
                           z3="5.37536"
                           zFract="0.24938988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36734"
                           xFract="0.13959452"
                           y3="2.86399"
                           yFract="0.63855371"
                           z3="5.53583"
                           zFract="0.24939795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68023"
                           xFract="0.64448492"
                           y3="0.60336"
                           yFract="0.13452483"
                           z3="5.47798"
                           zFract="0.24665749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94212"
                           xFract="0.64296298"
                           y3="2.81367"
                           yFract="0.62733439"
                           z3="5.72818"
                           zFract="0.25112166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25717"
                           xFract="0.28932129"
                           y3="1.32408"
                           yFract="0.29521618"
                           z3="7.46955"
                           zFract="0.34346177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56189"
                           xFract="0.3042105"
                           y3="3.46118"
                           yFract="0.77170288"
                           z3="7.91445"
                           zFract="0.35710465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85403"
                           xFract="0.80695295"
                           y3="1.18377"
                           yFract="0.26393274"
                           z3="7.8168"
                           zFract="0.35257553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10517"
                           xFract="0.79237422"
                           y3="3.49293"
                           yFract="0.77878184"
                           z3="7.88605"
                           zFract="0.34837391"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.31126"
                           xFract="0.60171055"
                           y3="2.08695"
                           yFract="0.46530528"
                           z3="9.87001"
                           zFract="0.4494413"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.6553"
                           xFract="-0.04578361"
                           y3="3.29366"
                           yFract="0.7343527"
                           z3="12.38514"
                           zFract="0.57367711"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14982"
                           xFract="-0.03179371"
                           y3="4.02852"
                           yFract="0.8981967"
                           z3="8.58484"
                           zFract="0.39184029"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24195"
                           xFract="0.43923377"
                           y3="-0.05222"
                           yFract="-0.01164294"
                           z3="8.32029"
                           zFract="0.3859163"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51288"
                           xFract="0.1935536"
                           y3="2.63149"
                           yFract="0.58671563"
                           z3="11.69146"
                           zFract="0.53960173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06382"
                           xFract="0.13999068"
                           y3="0.59135"
                           yFract="0.13184709"
                           z3="5.3741"
                           zFract="0.24932933"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3693"
                           xFract="0.14044102"
                           y3="2.85978"
                           yFract="0.63761505"
                           z3="5.53409"
                           zFract="0.24931729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67963"
                           xFract="0.6445133"
                           y3="0.60206"
                           yFract="0.13423498"
                           z3="5.47923"
                           zFract="0.24672033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94216"
                           xFract="0.64336832"
                           y3="2.81009"
                           yFract="0.62653619"
                           z3="5.72776"
                           zFract="0.25110772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25883"
                           xFract="0.28997318"
                           y3="1.3211"
                           yFract="0.29455176"
                           z3="7.46922"
                           zFract="0.3434464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56322"
                           xFract="0.30465977"
                           y3="3.45945"
                           yFract="0.77131716"
                           z3="7.91328"
                           zFract="0.35704853"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85286"
                           xFract="0.80694443"
                           y3="1.18181"
                           yFract="0.26349574"
                           z3="7.81556"
                           zFract="0.35252371"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10561"
                           xFract="0.79308901"
                           y3="3.48726"
                           yFract="0.77751766"
                           z3="7.88763"
                           zFract="0.3484566"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.31937"
                           xFract="0.60369493"
                           y3="2.0832"
                           yFract="0.46446918"
                           z3="9.86811"
                           zFract="0.44933458"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.66377"
                           xFract="-0.04382404"
                           y3="3.29076"
                           yFract="0.73370612"
                           z3="12.37432"
                           zFract="0.57314736"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15004"
                           xFract="-0.03104593"
                           y3="4.02217"
                           yFract="0.89678091"
                           z3="8.58651"
                           zFract="0.391929"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24298"
                           xFract="0.44006928"
                           y3="-0.05795"
                           yFract="-0.0129205"
                           z3="8.3218"
                           zFract="0.3859941"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51205"
                           xFract="0.19401842"
                           y3="2.62586"
                           yFract="0.58546037"
                           z3="11.68072"
                           zFract="0.53910714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06398"
                           xFract="0.13997052"
                           y3="0.59181"
                           yFract="0.13194965"
                           z3="5.37411"
                           zFract="0.24932857"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36914"
                           xFract="0.14029347"
                           y3="2.86083"
                           yFract="0.63784915"
                           z3="5.53366"
                           zFract="0.24929572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67877"
                           xFract="0.6442493"
                           y3="0.60294"
                           yFract="0.13443119"
                           z3="5.47965"
                           zFract="0.24674114"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94158"
                           xFract="0.64319621"
                           y3="2.81063"
                           yFract="0.62665659"
                           z3="5.72781"
                           zFract="0.25111085"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25877"
                           xFract="0.28992382"
                           y3="1.32144"
                           yFract="0.29462757"
                           z3="7.46897"
                           zFract="0.34343422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5633"
                           xFract="0.30465969"
                           y3="3.45959"
                           yFract="0.77134837"
                           z3="7.91393"
                           zFract="0.35707872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85299"
                           xFract="0.80680408"
                           y3="1.1833"
                           yFract="0.26382795"
                           z3="7.81624"
                           zFract="0.35255291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10581"
                           xFract="0.79293332"
                           y3="3.48901"
                           yFract="0.77790784"
                           z3="7.88792"
                           zFract="0.34846678"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.31692"
                           xFract="0.6031091"
                           y3="2.08421"
                           yFract="0.46469437"
                           z3="9.86861"
                           zFract="0.44936353"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.66181"
                           xFract="-0.04427293"
                           y3="3.29139"
                           yFract="0.73384659"
                           z3="12.37662"
                           zFract="0.57326041"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14945"
                           xFract="-0.03139656"
                           y3="4.0243"
                           yFract="0.89725581"
                           z3="8.58551"
                           zFract="0.39187999"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24277"
                           xFract="0.43994872"
                           y3="-0.05723"
                           yFract="-0.01275997"
                           z3="8.32165"
                           zFract="0.38598643"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51182"
                           xFract="0.19376404"
                           y3="2.62775"
                           yFract="0.58588176"
                           z3="11.68405"
                           zFract="0.53926165"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06448"
                           xFract="0.13991392"
                           y3="0.59319"
                           yFract="0.13225733"
                           z3="5.37417"
                           zFract="0.24932765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36867"
                           xFract="0.13985165"
                           y3="2.86399"
                           yFract="0.63855371"
                           z3="5.53237"
                           zFract="0.24923097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67617"
                           xFract="0.64345344"
                           y3="0.60558"
                           yFract="0.1350198"
                           z3="5.48093"
                           zFract="0.24680459"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93986"
                           xFract="0.64268043"
                           y3="2.81228"
                           yFract="0.62702447"
                           z3="5.72795"
                           zFract="0.25111965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25861"
                           xFract="0.28977961"
                           y3="1.32246"
                           yFract="0.29485499"
                           z3="7.46821"
                           zFract="0.34339714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56354"
                           xFract="0.30465833"
                           y3="3.46002"
                           yFract="0.77144424"
                           z3="7.91591"
                           zFract="0.35717066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85339"
                           xFract="0.80638275"
                           y3="1.18779"
                           yFract="0.26482903"
                           z3="7.81828"
                           zFract="0.35264044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10643"
                           xFract="0.79247232"
                           y3="3.49424"
                           yFract="0.77907392"
                           z3="7.88879"
                           zFract="0.34849727"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.30959"
                           xFract="0.60135881"
                           y3="2.08721"
                           yFract="0.46536325"
                           z3="9.87011"
                           zFract="0.4494504"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.65592"
                           xFract="-0.04562043"
                           y3="3.29327"
                           yFract="0.73426575"
                           z3="12.38355"
                           zFract="0.57360101"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14769"
                           xFract="-0.03244429"
                           y3="4.03067"
                           yFract="0.89867607"
                           z3="8.5825"
                           zFract="0.39173251"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24214"
                           xFract="0.43958703"
                           y3="-0.05507"
                           yFract="-0.01227838"
                           z3="8.32117"
                           zFract="0.38596201"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.51112"
                           xFract="0.19299677"
                           y3="2.63344"
                           yFract="0.5871504"
                           z3="11.69402"
                           zFract="0.53972425"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06547"
                           xFract="0.13979878"
                           y3="0.59595"
                           yFract="0.1328727"
                           z3="5.37427"
                           zFract="0.2493249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36772"
                           xFract="0.13896718"
                           y3="2.8703"
                           yFract="0.63996058"
                           z3="5.52979"
                           zFract="0.24910153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67098"
                           xFract="0.64186366"
                           y3="0.61086"
                           yFract="0.13619702"
                           z3="5.48348"
                           zFract="0.24693098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9364"
                           xFract="0.64164612"
                           y3="2.81557"
                           yFract="0.62775801"
                           z3="5.72824"
                           zFract="0.25113782"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25829"
                           xFract="0.28949006"
                           y3="1.32451"
                           yFract="0.29531205"
                           z3="7.4667"
                           zFract="0.34332345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56402"
                           xFract="0.30465672"
                           y3="3.46087"
                           yFract="0.77163376"
                           z3="7.91986"
                           zFract="0.3573541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85419"
                           xFract="0.80554118"
                           y3="1.19676"
                           yFract="0.26682898"
                           z3="7.82237"
                           zFract="0.352816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10768"
                           xFract="0.79155116"
                           y3="3.50471"
                           yFract="0.7814083"
                           z3="7.89053"
                           zFract="0.34855822"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.29491"
                           xFract="0.59785437"
                           y3="2.09321"
                           yFract="0.466701"
                           z3="9.8731"
                           zFract="0.44962372"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.64416"
                           xFract="-0.04831158"
                           y3="3.29703"
                           yFract="0.73510408"
                           z3="12.39739"
                           zFract="0.57428121"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14417"
                           xFract="-0.03453863"
                           y3="4.0434"
                           yFract="0.90151434"
                           z3="8.57648"
                           zFract="0.39143757"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24088"
                           xFract="0.43886142"
                           y3="-0.05073"
                           yFract="-0.01131073"
                           z3="8.32023"
                           zFract="0.38591407"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50972"
                           xFract="0.19146222"
                           y3="2.64482"
                           yFract="0.58968768"
                           z3="11.71395"
                           zFract="0.54064898"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06745"
                           xFract="0.1395674"
                           y3="0.60148"
                           yFract="0.13410566"
                           z3="5.37449"
                           zFract="0.24932032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36583"
                           xFract="0.13719908"
                           y3="2.88293"
                           yFract="0.64277656"
                           z3="5.52462"
                           zFract="0.24884213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6606"
                           xFract="0.63868297"
                           y3="0.62143"
                           yFract="0.13855371"
                           z3="5.48859"
                           zFract="0.24718421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9295"
                           xFract="0.63958136"
                           y3="2.82215"
                           yFract="0.62922508"
                           z3="5.72882"
                           zFract="0.25117408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25765"
                           xFract="0.2889132"
                           y3="1.32859"
                           yFract="0.29622173"
                           z3="7.46367"
                           zFract="0.34317562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56499"
                           xFract="0.30465545"
                           y3="3.46257"
                           yFract="0.77201279"
                           z3="7.92776"
                           zFract="0.35772094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85578"
                           xFract="0.80385723"
                           y3="1.21469"
                           yFract="0.27082664"
                           z3="7.83054"
                           zFract="0.35316668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11016"
                           xFract="0.78970498"
                           y3="3.52565"
                           yFract="0.78607707"
                           z3="7.89402"
                           zFract="0.34868065"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.26557"
                           xFract="0.59084824"
                           y3="2.10522"
                           yFract="0.46937875"
                           z3="9.87909"
                           zFract="0.44997074"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.62063"
                           xFract="-0.05369469"
                           y3="3.30454"
                           yFract="0.7367785"
                           z3="12.42507"
                           zFract="0.57564167"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13713"
                           xFract="-0.03872953"
                           y3="4.06888"
                           yFract="0.90719535"
                           z3="8.56444"
                           zFract="0.39084765"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23836"
                           xFract="0.43741243"
                           y3="-0.04207"
                           yFract="-0.00937991"
                           z3="8.31834"
                           zFract="0.38581777"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50692"
                           xFract="0.18839423"
                           y3="2.66757"
                           yFract="0.59476001"
                           z3="11.75383"
                           zFract="0.54249939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06613"
                           xFract="0.13972092"
                           y3="0.5978"
                           yFract="0.13328517"
                           z3="5.37435"
                           zFract="0.24932368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36708"
                           xFract="0.13837255"
                           y3="2.87454"
                           yFract="0.64090593"
                           z3="5.52805"
                           zFract="0.24901426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6675"
                           xFract="0.64079771"
                           y3="0.6144"
                           yFract="0.1369863"
                           z3="5.4852"
                           zFract="0.2470162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93409"
                           xFract="0.64095408"
                           y3="2.81778"
                           yFract="0.62825075"
                           z3="5.72844"
                           zFract="0.25115022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25808"
                           xFract="0.28929731"
                           y3="1.32588"
                           yFract="0.29561751"
                           z3="7.46568"
                           zFract="0.34327367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56435"
                           xFract="0.30465722"
                           y3="3.46144"
                           yFract="0.77176084"
                           z3="7.92251"
                           zFract="0.35747714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85472"
                           xFract="0.80497616"
                           y3="1.20277"
                           yFract="0.26816897"
                           z3="7.82511"
                           zFract="0.35293362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10851"
                           xFract="0.79093197"
                           y3="3.51173"
                           yFract="0.78297348"
                           z3="7.8917"
                           zFract="0.34859927"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.28508"
                           xFract="0.59550636"
                           y3="2.09724"
                           yFract="0.46759953"
                           z3="9.87511"
                           zFract="0.44974012"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.63627"
                           xFract="-0.05011682"
                           y3="3.29955"
                           yFract="0.73566594"
                           z3="12.40667"
                           zFract="0.57473732"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14181"
                           xFract="-0.03594336"
                           y3="4.05194"
                           yFract="0.90341841"
                           z3="8.57244"
                           zFract="0.39123963"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24004"
                           xFract="0.43837694"
                           y3="-0.04783"
                           yFract="-0.01066415"
                           z3="8.31959"
                           zFract="0.38588148"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50878"
                           xFract="0.19043309"
                           y3="2.65245"
                           yFract="0.59138886"
                           z3="11.72732"
                           zFract="0.54126934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06525"
                           xFract="0.13925314"
                           y3="0.60048"
                           yFract="0.13388271"
                           z3="5.3738"
                           zFract="0.24929581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36603"
                           xFract="0.13795187"
                           y3="2.8765"
                           yFract="0.64134293"
                           z3="5.52634"
                           zFract="0.24893339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6654"
                           xFract="0.63997413"
                           y3="0.61816"
                           yFract="0.13782463"
                           z3="5.48619"
                           zFract="0.24706266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93282"
                           xFract="0.64070744"
                           y3="2.81779"
                           yFract="0.62825298"
                           z3="5.72963"
                           zFract="0.25120998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25772"
                           xFract="0.28872349"
                           y3="1.33042"
                           yFract="0.29662974"
                           z3="7.46394"
                           zFract="0.34318509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56335"
                           xFract="0.304214"
                           y3="3.46369"
                           yFract="0.7722625"
                           z3="7.92506"
                           zFract="0.3575965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85601"
                           xFract="0.80442591"
                           y3="1.20997"
                           yFract="0.26977428"
                           z3="7.82702"
                           zFract="0.35300793"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1081"
                           xFract="0.79073276"
                           y3="3.51281"
                           yFract="0.78321427"
                           z3="7.8901"
                           zFract="0.34852321"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.27593"
                           xFract="0.59339533"
                           y3="2.10032"
                           yFract="0.46828624"
                           z3="9.87699"
                           zFract="0.44985002"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.63073"
                           xFract="-0.05141221"
                           y3="3.30157"
                           yFract="0.73611631"
                           z3="12.41304"
                           zFract="0.57505027"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14215"
                           xFract="-0.03679833"
                           y3="4.06023"
                           yFract="0.90526675"
                           z3="8.57065"
                           zFract="0.39114041"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2393"
                           xFract="0.43832717"
                           y3="-0.04867"
                           yFract="-0.01085144"
                           z3="8.32156"
                           zFract="0.3859779"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50678"
                           xFract="0.1892379"
                           y3="2.65973"
                           yFract="0.593012"
                           z3="11.73942"
                           zFract="0.54183346"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06465"
                           xFract="0.1389339"
                           y3="0.60231"
                           yFract="0.13429072"
                           z3="5.37343"
                           zFract="0.24927704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36532"
                           xFract="0.13766578"
                           y3="2.87784"
                           yFract="0.6416417"
                           z3="5.52517"
                           zFract="0.24887803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66397"
                           xFract="0.63941335"
                           y3="0.62072"
                           yFract="0.13839541"
                           z3="5.48687"
                           zFract="0.24709457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93196"
                           xFract="0.64054007"
                           y3="2.8178"
                           yFract="0.62825521"
                           z3="5.73045"
                           zFract="0.2512511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25747"
                           xFract="0.28833086"
                           y3="1.33352"
                           yFract="0.29732092"
                           z3="7.46276"
                           zFract="0.34312499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56266"
                           xFract="0.30390957"
                           y3="3.46523"
                           yFract="0.77260586"
                           z3="7.9268"
                           zFract="0.35767796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85689"
                           xFract="0.80405072"
                           y3="1.21488"
                           yFract="0.27086901"
                           z3="7.82832"
                           zFract="0.35305848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10783"
                           xFract="0.79059948"
                           y3="3.51354"
                           yFract="0.78337703"
                           z3="7.88901"
                           zFract="0.34847137"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.2697"
                           xFract="0.59195766"
                           y3="2.10242"
                           yFract="0.46875446"
                           z3="9.87827"
                           zFract="0.44992484"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.62695"
                           xFract="-0.05229737"
                           y3="3.30296"
                           yFract="0.73642623"
                           z3="12.41738"
                           zFract="0.57526349"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14237"
                           xFract="-0.03738219"
                           y3="4.06587"
                           yFract="0.90652424"
                           z3="8.56942"
                           zFract="0.39107236"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23879"
                           xFract="0.43829299"
                           y3="-0.04925"
                           yFract="-0.01098075"
                           z3="8.3229"
                           zFract="0.38604352"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50542"
                           xFract="0.1884241"
                           y3="2.66469"
                           yFract="0.59411788"
                           z3="11.74768"
                           zFract="0.54221855"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06265"
                           xFract="0.13826292"
                           y3="0.60487"
                           yFract="0.1348615"
                           z3="5.3729"
                           zFract="0.24925355"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36397"
                           xFract="0.13727818"
                           y3="2.87898"
                           yFract="0.64189587"
                           z3="5.52373"
                           zFract="0.24881213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66322"
                           xFract="0.63896737"
                           y3="0.62343"
                           yFract="0.13899963"
                           z3="5.48694"
                           zFract="0.24709551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93142"
                           xFract="0.64044456"
                           y3="2.81772"
                           yFract="0.62823737"
                           z3="5.73172"
                           zFract="0.25131268"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25722"
                           xFract="0.28787271"
                           y3="1.33721"
                           yFract="0.29814364"
                           z3="7.46254"
                           zFract="0.34310918"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56083"
                           xFract="0.30308931"
                           y3="3.46943"
                           yFract="0.77354229"
                           z3="7.9291"
                           zFract="0.35778467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85801"
                           xFract="0.80360754"
                           y3="1.22082"
                           yFract="0.27219339"
                           z3="7.82961"
                           zFract="0.35310615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1073"
                           xFract="0.79053145"
                           y3="3.51323"
                           yFract="0.78330792"
                           z3="7.88654"
                           zFract="0.34835696"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.26105"
                           xFract="0.59006879"
                           y3="2.10437"
                           yFract="0.46918923"
                           z3="9.87987"
                           zFract="0.45002198"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.61867"
                           xFract="-0.05440569"
                           y3="3.30753"
                           yFract="0.73744515"
                           z3="12.4254"
                           zFract="0.57565789"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14362"
                           xFract="-0.03800348"
                           y3="4.07364"
                           yFract="0.90825664"
                           z3="8.5686"
                           zFract="0.39101711"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23851"
                           xFract="0.43835436"
                           y3="-0.05029"
                           yFract="-0.01121263"
                           z3="8.32473"
                           zFract="0.38613235"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50699"
                           xFract="0.18829004"
                           y3="2.66863"
                           yFract="0.59499634"
                           z3="11.75565"
                           zFract="0.54258323"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06288"
                           xFract="0.13833848"
                           y3="0.60459"
                           yFract="0.13479907"
                           z3="5.37296"
                           zFract="0.24925618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36412"
                           xFract="0.13732162"
                           y3="2.87885"
                           yFract="0.64186688"
                           z3="5.5239"
                           zFract="0.24881993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66331"
                           xFract="0.6390192"
                           y3="0.62312"
                           yFract="0.13893051"
                           z3="5.48693"
                           zFract="0.2470953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93148"
                           xFract="0.64045505"
                           y3="2.81773"
                           yFract="0.6282396"
                           z3="5.73158"
                           zFract="0.25130588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25725"
                           xFract="0.28792405"
                           y3="1.3368"
                           yFract="0.29805223"
                           z3="7.46257"
                           zFract="0.34311119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56104"
                           xFract="0.30318211"
                           y3="3.46896"
                           yFract="0.7734375"
                           z3="7.92884"
                           zFract="0.35777259"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85788"
                           xFract="0.80365571"
                           y3="1.22016"
                           yFract="0.27204623"
                           z3="7.82947"
                           zFract="0.35310103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10736"
                           xFract="0.79053861"
                           y3="3.51327"
                           yFract="0.78331683"
                           z3="7.88682"
                           zFract="0.34836992"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.26202"
                           xFract="0.59028076"
                           y3="2.10415"
                           yFract="0.46914018"
                           z3="9.87969"
                           zFract="0.45001106"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.6196"
                           xFract="-0.05416925"
                           y3="3.30702"
                           yFract="0.73733144"
                           z3="12.4245"
                           zFract="0.57561362"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14348"
                           xFract="-0.03793281"
                           y3="4.07276"
                           yFract="0.90806043"
                           z3="8.56869"
                           zFract="0.39102323"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23855"
                           xFract="0.43834988"
                           y3="-0.05018"
                           yFract="-0.01118811"
                           z3="8.32453"
                           zFract="0.38612262"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50682"
                           xFract="0.18830604"
                           y3="2.66819"
                           yFract="0.59489824"
                           z3="11.75476"
                           zFract="0.54254249"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06092"
                           xFract="0.13782295"
                           y3="0.60582"
                           yFract="0.13507331"
                           z3="5.3728"
                           zFract="0.24925224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36314"
                           xFract="0.1371055"
                           y3="2.87909"
                           yFract="0.64192039"
                           z3="5.5233"
                           zFract="0.24879407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66382"
                           xFract="0.63906227"
                           y3="0.62362"
                           yFract="0.13904199"
                           z3="5.48622"
                           zFract="0.24705952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93142"
                           xFract="0.64039236"
                           y3="2.81819"
                           yFract="0.62834216"
                           z3="5.73223"
                           zFract="0.25133594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2574"
                           xFract="0.28788197"
                           y3="1.33744"
                           yFract="0.29819492"
                           z3="7.46418"
                           zFract="0.3431856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55954"
                           xFract="0.30242454"
                           y3="3.47317"
                           yFract="0.77437616"
                           z3="7.92988"
                           zFract="0.35781892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85807"
                           xFract="0.80344477"
                           y3="1.22239"
                           yFract="0.27254343"
                           z3="7.8298"
                           zFract="0.35311232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1074"
                           xFract="0.79055189"
                           y3="3.51322"
                           yFract="0.78330569"
                           z3="7.88517"
                           zFract="0.3482921"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.25676"
                           xFract="0.58924052"
                           y3="2.10436"
                           yFract="0.469187"
                           z3="9.88039"
                           zFract="0.4500589"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.61663"
                           xFract="-0.05492558"
                           y3="3.30866"
                           yFract="0.7376971"
                           z3="12.42756"
                           zFract="0.57576373"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1443"
                           xFract="-0.03827628"
                           y3="4.07728"
                           yFract="0.90906821"
                           z3="8.56867"
                           zFract="0.39101237"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23897"
                           xFract="0.43844441"
                           y3="-0.0503"
                           yFract="-0.01121486"
                           z3="8.32499"
                           zFract="0.3861433"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50594"
                           xFract="0.18776163"
                           y3="2.67156"
                           yFract="0.59564961"
                           z3="11.7603"
                           zFract="0.54280061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05716"
                           xFract="0.13683282"
                           y3="0.60819"
                           yFract="0.13560172"
                           z3="5.37249"
                           zFract="0.24924451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36126"
                           xFract="0.13668984"
                           y3="2.87956"
                           yFract="0.64202519"
                           z3="5.52217"
                           zFract="0.24874543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6648"
                           xFract="0.63914511"
                           y3="0.62458"
                           yFract="0.13925603"
                           z3="5.48488"
                           zFract="0.2469919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9313"
                           xFract="0.64027031"
                           y3="2.81908"
                           yFract="0.6285406"
                           z3="5.73346"
                           zFract="0.25139279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2577"
                           xFract="0.28780447"
                           y3="1.33866"
                           yFract="0.29846693"
                           z3="7.46727"
                           zFract="0.34332839"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55667"
                           xFract="0.30097453"
                           y3="3.48123"
                           yFract="0.77617321"
                           z3="7.93186"
                           zFract="0.3579071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85843"
                           xFract="0.80303903"
                           y3="1.22667"
                           yFract="0.2734977"
                           z3="7.83044"
                           zFract="0.35313431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10747"
                           xFract="0.79057653"
                           y3="3.51312"
                           yFract="0.78328339"
                           z3="7.88202"
                           zFract="0.34814354"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.2467"
                           xFract="0.5872501"
                           y3="2.10477"
                           yFract="0.46927841"
                           z3="9.88173"
                           zFract="0.45015042"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.61097"
                           xFract="-0.05636856"
                           y3="3.3118"
                           yFract="0.73839719"
                           z3="12.43341"
                           zFract="0.57605064"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14588"
                           xFract="-0.03892818"
                           y3="4.0859"
                           yFract="0.91099012"
                           z3="8.56862"
                           zFract="0.39099106"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23978"
                           xFract="0.43862766"
                           y3="-0.05054"
                           yFract="-0.01126837"
                           z3="8.32588"
                           zFract="0.38618333"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50425"
                           xFract="0.18671967"
                           y3="2.6780"
                           yFract="0.59708547"
                           z3="11.7709"
                           zFract="0.54329451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05659"
                           xFract="0.1367104"
                           y3="0.6083"
                           yFract="0.13562625"
                           z3="5.3733"
                           zFract="0.24928416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3611"
                           xFract="0.13675775"
                           y3="2.87867"
                           yFract="0.64182675"
                           z3="5.52268"
                           zFract="0.24877142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66457"
                           xFract="0.63916506"
                           y3="0.6240"
                           yFract="0.13912671"
                           z3="5.48406"
                           zFract="0.24695487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93024"
                           xFract="0.63986325"
                           y3="2.8209"
                           yFract="0.62894638"
                           z3="5.73335"
                           zFract="0.25138762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25877"
                           xFract="0.28808241"
                           y3="1.33802"
                           yFract="0.29832424"
                           z3="7.46961"
                           zFract="0.3434367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55694"
                           xFract="0.30072131"
                           y3="3.48398"
                           yFract="0.77678635"
                           z3="7.93174"
                           zFract="0.35789607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85688"
                           xFract="0.80261053"
                           y3="1.22783"
                           yFract="0.27375633"
                           z3="7.8306"
                           zFract="0.35314439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10882"
                           xFract="0.7906043"
                           y3="3.51522"
                           yFract="0.78375161"
                           z3="7.88201"
                           zFract="0.34813566"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.24208"
                           xFract="0.58643022"
                           y3="2.10411"
                           yFract="0.46913126"
                           z3="9.88099"
                           zFract="0.45012996"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.60856"
                           xFract="-0.05702107"
                           y3="3.31348"
                           yFract="0.73877176"
                           z3="12.43543"
                           zFract="0.57615003"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1443"
                           xFract="-0.0395957"
                           y3="4.08916"
                           yFract="0.91171697"
                           z3="8.5688"
                           zFract="0.39099866"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24122"
                           xFract="0.43886052"
                           y3="-0.05013"
                           yFract="-0.01117696"
                           z3="8.32563"
                           zFract="0.3861667"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.5034"
                           xFract="0.18625991"
                           y3="2.68066"
                           yFract="0.59767855"
                           z3="11.77512"
                           zFract="0.5434915"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05532"
                           xFract="0.13643933"
                           y3="0.60853"
                           yFract="0.13567753"
                           z3="5.37508"
                           zFract="0.24937137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36075"
                           xFract="0.13690777"
                           y3="2.87671"
                           yFract="0.64138975"
                           z3="5.52383"
                           zFract="0.24882993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66408"
                           xFract="0.63921138"
                           y3="0.62273"
                           yFract="0.13884355"
                           z3="5.48225"
                           zFract="0.24687307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92791"
                           xFract="0.63896521"
                           y3="2.82493"
                           yFract="0.62984491"
                           z3="5.7331"
                           zFract="0.25137583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26112"
                           xFract="0.28869444"
                           y3="1.3366"
                           yFract="0.29800763"
                           z3="7.47476"
                           zFract="0.34367511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55755"
                           xFract="0.30016287"
                           y3="3.49007"
                           yFract="0.77814417"
                           z3="7.93148"
                           zFract="0.35787188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85345"
                           xFract="0.80166198"
                           y3="1.2304"
                           yFract="0.27432934"
                           z3="7.83096"
                           zFract="0.35316696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1118"
                           xFract="0.79066509"
                           y3="3.51986"
                           yFract="0.78478614"
                           z3="7.8820"
                           zFract="0.34811885"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.23187"
                           xFract="0.58461959"
                           y3="2.10264"
                           yFract="0.46880351"
                           z3="9.87934"
                           zFract="0.45008408"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.60324"
                           xFract="-0.05846273"
                           y3="3.3172"
                           yFract="0.73960117"
                           z3="12.43987"
                           zFract="0.57636852"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14081"
                           xFract="-0.04107007"
                           y3="4.09636"
                           yFract="0.91332227"
                           z3="8.56921"
                           zFract="0.39101604"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24441"
                           xFract="0.43937617"
                           y3="-0.04922"
                           yFract="-0.01097407"
                           z3="8.32508"
                           zFract="0.38613004"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50151"
                           xFract="0.18524258"
                           y3="2.68653"
                           yFract="0.59898732"
                           z3="11.78445"
                           zFract="0.54392705"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05526"
                           xFract="0.13640552"
                           y3="0.60873"
                           yFract="0.13572212"
                           z3="5.37668"
                           zFract="0.24944665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36077"
                           xFract="0.13707823"
                           y3="2.87521"
                           yFract="0.64105531"
                           z3="5.52507"
                           zFract="0.24889084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66349"
                           xFract="0.6391484"
                           y3="0.62227"
                           yFract="0.13874099"
                           z3="5.48174"
                           zFract="0.24685149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92685"
                           xFract="0.63859591"
                           y3="2.82641"
                           yFract="0.63017489"
                           z3="5.73289"
                           zFract="0.25136651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26183"
                           xFract="0.28865734"
                           y3="1.33817"
                           yFract="0.29835768"
                           z3="7.47618"
                           zFract="0.3437374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5579"
                           xFract="0.3000595"
                           y3="3.49161"
                           yFract="0.77848753"
                           z3="7.93093"
                           zFract="0.35784236"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85253"
                           xFract="0.80123979"
                           y3="1.2326"
                           yFract="0.27481985"
                           z3="7.8303"
                           zFract="0.35313483"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11337"
                           xFract="0.79081202"
                           y3="3.52127"
                           yFract="0.78510051"
                           z3="7.88154"
                           zFract="0.34809027"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.22626"
                           xFract="0.58357833"
                           y3="2.10225"
                           yFract="0.46871656"
                           z3="9.87814"
                           zFract="0.45004434"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.59907"
                           xFract="-0.05960987"
                           y3="3.32027"
                           yFract="0.74028566"
                           z3="12.44312"
                           zFract="0.57652866"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13924"
                           xFract="-0.04166014"
                           y3="4.09894"
                           yFract="0.91389751"
                           z3="8.56984"
                           zFract="0.39104596"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2463"
                           xFract="0.43981264"
                           y3="-0.04986"
                           yFract="-0.01111676"
                           z3="8.32589"
                           zFract="0.38616385"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50193"
                           xFract="0.18512831"
                           y3="2.68829"
                           yFract="0.59937973"
                           z3="11.78769"
                           zFract="0.54407567"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05525"
                           xFract="0.13640248"
                           y3="0.60874"
                           yFract="0.13572435"
                           z3="5.37679"
                           zFract="0.24945185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36077"
                           xFract="0.13708823"
                           y3="2.87512"
                           yFract="0.64103525"
                           z3="5.52515"
                           zFract="0.24889476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66345"
                           xFract="0.639144"
                           y3="0.62224"
                           yFract="0.1387343"
                           z3="5.4817"
                           zFract="0.24684977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92678"
                           xFract="0.63857127"
                           y3="2.82651"
                           yFract="0.63019719"
                           z3="5.73288"
                           zFract="0.25136608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26187"
                           xFract="0.28865397"
                           y3="1.33827"
                           yFract="0.29837998"
                           z3="7.47627"
                           zFract="0.34374136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55793"
                           xFract="0.30005419"
                           y3="3.49171"
                           yFract="0.77850983"
                           z3="7.93089"
                           zFract="0.35784022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85247"
                           xFract="0.80121264"
                           y3="1.23274"
                           yFract="0.27485106"
                           z3="7.83026"
                           zFract="0.35313288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11347"
                           xFract="0.79082135"
                           y3="3.52136"
                           yFract="0.78512058"
                           z3="7.88151"
                           zFract="0.34808842"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.22589"
                           xFract="0.58351013"
                           y3="2.10222"
                           yFract="0.46870987"
                           z3="9.87806"
                           zFract="0.45004169"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.5988"
                           xFract="-0.05968428"
                           y3="3.32047"
                           yFract="0.74033025"
                           z3="12.44333"
                           zFract="0.576539"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13913"
                           xFract="-0.04170028"
                           y3="4.09911"
                           yFract="0.91393541"
                           z3="8.56988"
                           zFract="0.39104788"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24642"
                           xFract="0.43984028"
                           y3="-0.0499"
                           yFract="-0.01112568"
                           z3="8.32594"
                           zFract="0.38616593"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50195"
                           xFract="0.18511996"
                           y3="2.6884"
                           yFract="0.59940425"
                           z3="11.7879"
                           zFract="0.54408533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05537"
                           xFract="0.13639347"
                           y3="0.60903"
                           yFract="0.13578901"
                           z3="5.37849"
                           zFract="0.24953117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36086"
                           xFract="0.13724556"
                           y3="2.87386"
                           yFract="0.64075432"
                           z3="5.52633"
                           zFract="0.24895224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66289"
                           xFract="0.63906239"
                           y3="0.6220"
                           yFract="0.13868079"
                           z3="5.48158"
                           zFract="0.24684613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9261"
                           xFract="0.6383654"
                           y3="2.82718"
                           yFract="0.63034657"
                           z3="5.73263"
                           zFract="0.25135513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26203"
                           xFract="0.28842057"
                           y3="1.34065"
                           yFract="0.29891062"
                           z3="7.47697"
                           zFract="0.34376992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55809"
                           xFract="0.30000294"
                           y3="3.49245"
                           yFract="0.77867482"
                           z3="7.93045"
                           zFract="0.35781778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85249"
                           xFract="0.80094329"
                           y3="1.2352"
                           yFract="0.27539954"
                           z3="7.8292"
                           zFract="0.35307873"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11459"
                           xFract="0.79096902"
                           y3="3.52198"
                           yFract="0.78525881"
                           z3="7.88067"
                           zFract="0.34804454"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.22069"
                           xFract="0.58252036"
                           y3="2.10208"
                           yFract="0.46867865"
                           z3="9.87705"
                           zFract="0.4500093"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.59657"
                           xFract="-0.06028978"
                           y3="3.32204"
                           yFract="0.74068029"
                           z3="12.44475"
                           zFract="0.57660977"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1383"
                           xFract="-0.042034"
                           y3="4.10067"
                           yFract="0.91428323"
                           z3="8.57059"
                           zFract="0.39108115"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24815"
                           xFract="0.44029469"
                           y3="-0.05098"
                           yFract="-0.01136647"
                           z3="8.32715"
                           zFract="0.38621979"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.50055"
                           xFract="0.18455388"
                           y3="2.69106"
                           yFract="0.59999732"
                           z3="11.79174"
                           zFract="0.54426598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05557"
                           xFract="0.13637882"
                           y3="0.60951"
                           yFract="0.13589603"
                           z3="5.38146"
                           zFract="0.24966983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36104"
                           xFract="0.13752137"
                           y3="2.87169"
                           yFract="0.64027049"
                           z3="5.52838"
                           zFract="0.249052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6619"
                           xFract="0.63891653"
                           y3="0.62159"
                           yFract="0.13858938"
                           z3="5.48138"
                           zFract="0.24684024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92491"
                           xFract="0.63800651"
                           y3="2.82834"
                           yFract="0.6306052"
                           z3="5.73221"
                           zFract="0.25133683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2623"
                           xFract="0.2880163"
                           y3="1.34476"
                           yFract="0.29982698"
                           z3="7.47817"
                           zFract="0.34381886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55837"
                           xFract="0.2999138"
                           y3="3.49374"
                           yFract="0.77896244"
                           z3="7.92967"
                           zFract="0.35777804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85253"
                           xFract="0.80047901"
                           y3="1.23945"
                           yFract="0.27634712"
                           z3="7.82735"
                           zFract="0.35298429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11653"
                           xFract="0.79122413"
                           y3="3.52306"
                           yFract="0.78549961"
                           z3="7.87922"
                           zFract="0.34796878"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.21165"
                           xFract="0.58080155"
                           y3="2.10182"
                           yFract="0.46862068"
                           z3="9.8753"
                           zFract="0.44995331"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.5927"
                           xFract="-0.06134005"
                           y3="3.32476"
                           yFract="0.74128674"
                           z3="12.4472"
                           zFract="0.57673191"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13687"
                           xFract="-0.04261144"
                           y3="4.10338"
                           yFract="0.91488745"
                           z3="8.57183"
                           zFract="0.39113921"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25115"
                           xFract="0.44108347"
                           y3="-0.05286"
                           yFract="-0.01178564"
                           z3="8.32924"
                           zFract="0.38631282"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.49812"
                           xFract="0.18357209"
                           y3="2.69567"
                           yFract="0.60102517"
                           z3="11.79841"
                           zFract="0.54457978"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05551"
                           xFract="0.13638388"
                           y3="0.60936"
                           yFract="0.13586259"
                           z3="5.3805"
                           zFract="0.24962499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36098"
                           xFract="0.13743203"
                           y3="2.87239"
                           yFract="0.64042657"
                           z3="5.52772"
                           zFract="0.24901989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66222"
                           xFract="0.63896396"
                           y3="0.62172"
                           yFract="0.13861836"
                           z3="5.48144"
                           zFract="0.24684193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92529"
                           xFract="0.63812106"
                           y3="2.82797"
                           yFract="0.63052271"
                           z3="5.73235"
                           zFract="0.25134295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26222"
                           xFract="0.28814744"
                           y3="1.34344"
                           yFract="0.29953268"
                           z3="7.47778"
                           zFract="0.34380291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55828"
                           xFract="0.29994194"
                           y3="3.49333"
                           yFract="0.77887102"
                           z3="7.92992"
                           zFract="0.35779077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85252"
                           xFract="0.80062812"
                           y3="1.23809"
                           yFract="0.2760439"
                           z3="7.82795"
                           zFract="0.35301488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11591"
                           xFract="0.79114314"
                           y3="3.52271"
                           yFract="0.78542157"
                           z3="7.87968"
                           zFract="0.34799284"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.21455"
                           xFract="0.58135331"
                           y3="2.1019"
                           yFract="0.46863852"
                           z3="9.87586"
                           zFract="0.44997121"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.59394"
                           xFract="-0.0610037"
                           y3="3.32389"
                           yFract="0.74109277"
                           z3="12.44641"
                           zFract="0.57669254"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13733"
                           xFract="-0.04242589"
                           y3="4.10251"
                           yFract="0.91469348"
                           z3="8.57143"
                           zFract="0.39112048"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25019"
                           xFract="0.44083124"
                           y3="-0.05226"
                           yFract="-0.01165186"
                           z3="8.32857"
                           zFract="0.38628299"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.4989"
                           xFract="0.18388726"
                           y3="2.69419"
                           yFract="0.60069519"
                           z3="11.79626"
                           zFract="0.54447863"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05537"
                           xFract="0.13633905"
                           y3="0.60952"
                           yFract="0.13589826"
                           z3="5.3813"
                           zFract="0.24966284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36111"
                           xFract="0.13743717"
                           y3="2.87257"
                           yFract="0.6404667"
                           z3="5.52754"
                           zFract="0.24901073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66224"
                           xFract="0.63895783"
                           y3="0.62181"
                           yFract="0.13863843"
                           z3="5.48172"
                           zFract="0.24685492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92544"
                           xFract="0.63820115"
                           y3="2.82751"
                           yFract="0.63042014"
                           z3="5.7320"
                           zFract="0.25132678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26178"
                           xFract="0.28804349"
                           y3="1.34361"
                           yFract="0.29957058"
                           z3="7.47891"
                           zFract="0.34385717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5581"
                           xFract="0.29980163"
                           y3="3.49428"
                           yFract="0.77908283"
                           z3="7.93034"
                           zFract="0.35780951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85344"
                           xFract="0.80068381"
                           y3="1.23919"
                           yFract="0.27628915"
                           z3="7.82716"
                           zFract="0.35297314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11574"
                           xFract="0.79105252"
                           y3="3.52323"
                           yFract="0.78553751"
                           z3="7.87888"
                           zFract="0.34795474"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.2113"
                           xFract="0.58073388"
                           y3="2.10182"
                           yFract="0.46862068"
                           z3="9.87557"
                           zFract="0.44996705"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.59212"
                           xFract="-0.06147328"
                           y3="3.32495"
                           yFract="0.74132911"
                           z3="12.44711"
                           zFract="0.57672902"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13796"
                           xFract="-0.0423363"
                           y3="4.1028"
                           yFract="0.91475813"
                           z3="8.57147"
                           zFract="0.39112006"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2511"
                           xFract="0.44103827"
                           y3="-0.05254"
                           yFract="-0.01171429"
                           z3="8.32876"
                           zFract="0.38628979"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.49808"
                           xFract="0.18356436"
                           y3="2.69567"
                           yFract="0.60102517"
                           z3="11.79827"
                           zFract="0.54457329"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05497"
                           xFract="0.1362084"
                           y3="0.6100"
                           yFract="0.13600528"
                           z3="5.3837"
                           zFract="0.24977635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3615"
                           xFract="0.13745037"
                           y3="2.87313"
                           yFract="0.64059156"
                           z3="5.52698"
                           zFract="0.24898226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66233"
                           xFract="0.63894413"
                           y3="0.62209"
                           yFract="0.13870086"
                           z3="5.48257"
                           zFract="0.24689427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92589"
                           xFract="0.6384403"
                           y3="2.82614"
                           yFract="0.63011469"
                           z3="5.73094"
                           zFract="0.25127779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26047"
                           xFract="0.28773581"
                           y3="1.3441"
                           yFract="0.29967983"
                           z3="7.48228"
                           zFract="0.34401903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55757"
                           xFract="0.29938375"
                           y3="3.49712"
                           yFract="0.77971604"
                           z3="7.93158"
                           zFract="0.35786476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85621"
                           xFract="0.80085283"
                           y3="1.24249"
                           yFract="0.27702492"
                           z3="7.82481"
                           zFract="0.35284884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11525"
                           xFract="0.79078676"
                           y3="3.52477"
                           yFract="0.78588087"
                           z3="7.87648"
                           zFract="0.34784042"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.20156"
                           xFract="0.57887751"
                           y3="2.10158"
                           yFract="0.46856717"
                           z3="9.87468"
                           zFract="0.4499536"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.58663"
                           xFract="-0.06288672"
                           y3="3.32812"
                           yFract="0.74203589"
                           z3="12.44918"
                           zFract="0.57683717"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13987"
                           xFract="-0.04206477"
                           y3="4.10368"
                           yFract="0.91495434"
                           z3="8.57159"
                           zFract="0.39111874"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25384"
                           xFract="0.44166128"
                           y3="-0.05338"
                           yFract="-0.01190158"
                           z3="8.32934"
                           zFract="0.38631064"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.49561"
                           xFract="0.1825915"
                           y3="2.70013"
                           yFract="0.60201957"
                           z3="11.80429"
                           zFract="0.54485681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05415"
                           xFract="0.13594437"
                           y3="0.61095"
                           yFract="0.13621709"
                           z3="5.38849"
                           zFract="0.25000298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36228"
                           xFract="0.13747789"
                           y3="2.87424"
                           yFract="0.64083904"
                           z3="5.52586"
                           zFract="0.24892535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6625"
                           xFract="0.63891591"
                           y3="0.62264"
                           yFract="0.13882349"
                           z3="5.48425"
                           zFract="0.24697208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92679"
                           xFract="0.63891861"
                           y3="2.8234"
                           yFract="0.62950378"
                           z3="5.72884"
                           zFract="0.25118076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25785"
                           xFract="0.28711823"
                           y3="1.3451"
                           yFract="0.29990279"
                           z3="7.48903"
                           zFract="0.34434318"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55651"
                           xFract="0.29854687"
                           y3="3.50281"
                           yFract="0.78098468"
                           z3="7.93407"
                           zFract="0.35797572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86175"
                           xFract="0.80118975"
                           y3="1.2491"
                           yFract="0.27849868"
                           z3="7.82012"
                           zFract="0.35260068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11426"
                           xFract="0.79025329"
                           y3="3.52785"
                           yFract="0.78656758"
                           z3="7.87167"
                           zFract="0.34761135"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.18208"
                           xFract="0.57516477"
                           y3="2.1011"
                           yFract="0.46846015"
                           z3="9.8729"
                           zFract="0.44992668"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.57566"
                           xFract="-0.06571168"
                           y3="3.33446"
                           yFract="0.74344945"
                           z3="12.45334"
                           zFract="0.57705438"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14367"
                           xFract="-0.04152559"
                           y3="4.10544"
                           yFract="0.91534675"
                           z3="8.57183"
                           zFract="0.39111615"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25931"
                           xFract="0.44290538"
                           y3="-0.05506"
                           yFract="-0.01227615"
                           z3="8.33048"
                           zFract="0.38635141"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.49066"
                           xFract="0.18064495"
                           y3="2.70904"
                           yFract="0.60400614"
                           z3="11.81633"
                           zFract="0.54542389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05469"
                           xFract="0.13611873"
                           y3="0.61032"
                           yFract="0.13607663"
                           z3="5.38532"
                           zFract="0.24985301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36176"
                           xFract="0.13745954"
                           y3="2.8735"
                           yFract="0.64067405"
                           z3="5.5266"
                           zFract="0.24896298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66239"
                           xFract="0.63893463"
                           y3="0.62228"
                           yFract="0.13874322"
                           z3="5.48314"
                           zFract="0.24692066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9262"
                           xFract="0.63860352"
                           y3="2.82521"
                           yFract="0.62990734"
                           z3="5.73023"
                           zFract="0.25124498"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25958"
                           xFract="0.28752599"
                           y3="1.34444"
                           yFract="0.29975564"
                           z3="7.48457"
                           zFract="0.344129"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55721"
                           xFract="0.2990998"
                           y3="3.49905"
                           yFract="0.78014635"
                           z3="7.93242"
                           zFract="0.35790218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85809"
                           xFract="0.80096751"
                           y3="1.24473"
                           yFract="0.27752435"
                           z3="7.82322"
                           zFract="0.35276471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11491"
                           xFract="0.79060552"
                           y3="3.52581"
                           yFract="0.78611275"
                           z3="7.87485"
                           zFract="0.34776281"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.19496"
                           xFract="0.57761931"
                           y3="2.10142"
                           yFract="0.4685315"
                           z3="9.87408"
                           zFract="0.44994462"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.58291"
                           xFract="-0.06384358"
                           y3="3.33026"
                           yFract="0.74251302"
                           z3="12.45059"
                           zFract="0.57691081"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14116"
                           xFract="-0.04188202"
                           y3="4.10428"
                           yFract="0.91508811"
                           z3="8.57167"
                           zFract="0.39111779"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25569"
                           xFract="0.44208224"
                           y3="-0.05395"
                           yFract="-0.01202866"
                           z3="8.32972"
                           zFract="0.38632417"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.49393"
                           xFract="0.1819313"
                           y3="2.70315"
                           yFract="0.6026929"
                           z3="11.80837"
                           zFract="0.54504899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05498"
                           xFract="0.13619812"
                           y3="0.61011"
                           yFract="0.13602981"
                           z3="5.38556"
                           zFract="0.24986384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36206"
                           xFract="0.13746201"
                           y3="2.8740"
                           yFract="0.64078553"
                           z3="5.52621"
                           zFract="0.24894289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66216"
                           xFract="0.63885462"
                           y3="0.6226"
                           yFract="0.13881457"
                           z3="5.4834"
                           zFract="0.24693305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92655"
                           xFract="0.63870007"
                           y3="2.82495"
                           yFract="0.62984937"
                           z3="5.72955"
                           zFract="0.25121234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25971"
                           xFract="0.28752669"
                           y3="1.34466"
                           yFract="0.29980469"
                           z3="7.48613"
                           zFract="0.34420181"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55732"
                           xFract="0.2990411"
                           y3="3.49977"
                           yFract="0.78030688"
                           z3="7.9333"
                           zFract="0.35794215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85853"
                           xFract="0.80096039"
                           y3="1.24556"
                           yFract="0.2777094"
                           z3="7.82348"
                           zFract="0.35277431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11557"
                           xFract="0.79057985"
                           y3="3.52719"
                           yFract="0.78642043"
                           z3="7.87419"
                           zFract="0.34772749"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.19015"
                           xFract="0.57674715"
                           y3="2.1009"
                           yFract="0.46841556"
                           z3="9.87294"
                           zFract="0.44990561"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.57935"
                           xFract="-0.06475507"
                           y3="3.33227"
                           yFract="0.74296117"
                           z3="12.45172"
                           zFract="0.57697101"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14156"
                           xFract="-0.04186244"
                           y3="4.1048"
                           yFract="0.91520405"
                           z3="8.57086"
                           zFract="0.39107757"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25666"
                           xFract="0.44229643"
                           y3="-0.05419"
                           yFract="-0.01208217"
                           z3="8.32992"
                           zFract="0.3863312"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.49347"
                           xFract="0.181668"
                           y3="2.70472"
                           yFract="0.60304295"
                           z3="11.81051"
                           zFract="0.54514859"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05526"
                           xFract="0.13627447"
                           y3="0.60991"
                           yFract="0.13598521"
                           z3="5.38578"
                           zFract="0.24987374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36233"
                           xFract="0.13746201"
                           y3="2.87447"
                           yFract="0.64089032"
                           z3="5.52585"
                           zFract="0.24892435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66196"
                           xFract="0.63878375"
                           y3="0.62289"
                           yFract="0.13887923"
                           z3="5.48365"
                           zFract="0.24694493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92688"
                           xFract="0.63879163"
                           y3="2.8247"
                           yFract="0.62979363"
                           z3="5.72892"
                           zFract="0.2511821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25982"
                           xFract="0.28752574"
                           y3="1.34486"
                           yFract="0.29984928"
                           z3="7.48759"
                           zFract="0.34427"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55741"
                           xFract="0.29898298"
                           y3="3.50045"
                           yFract="0.78045849"
                           z3="7.93413"
                           zFract="0.35797989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85894"
                           xFract="0.80095414"
                           y3="1.24633"
                           yFract="0.27788108"
                           z3="7.82373"
                           zFract="0.35278363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11619"
                           xFract="0.79055756"
                           y3="3.52847"
                           yFract="0.78670582"
                           z3="7.87358"
                           zFract="0.3476948"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.18566"
                           xFract="0.57593241"
                           y3="2.10042"
                           yFract="0.46830854"
                           z3="9.87187"
                           zFract="0.44986892"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.57603"
                           xFract="-0.06560572"
                           y3="3.33415"
                           yFract="0.74338033"
                           z3="12.45278"
                           zFract="0.57702742"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14193"
                           xFract="-0.04184533"
                           y3="4.10529"
                           yFract="0.9153133"
                           z3="8.5701"
                           zFract="0.39103985"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25757"
                           xFract="0.4424979"
                           y3="-0.05442"
                           yFract="-0.01213345"
                           z3="8.33011"
                           zFract="0.38633792"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.49303"
                           xFract="0.18142078"
                           y3="2.70618"
                           yFract="0.60336847"
                           z3="11.8125"
                           zFract="0.54524125"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05551"
                           xFract="0.13633946"
                           y3="0.60976"
                           yFract="0.13595177"
                           z3="5.38576"
                           zFract="0.24987232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36248"
                           xFract="0.13746658"
                           y3="2.87469"
                           yFract="0.64093937"
                           z3="5.52571"
                           zFract="0.24891695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6618"
                           xFract="0.63873061"
                           y3="0.62309"
                           yFract="0.13892382"
                           z3="5.48373"
                           zFract="0.24694883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92708"
                           xFract="0.63883363"
                           y3="2.82467"
                           yFract="0.62978694"
                           z3="5.72862"
                           zFract="0.25116743"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26002"
                           xFract="0.2875433"
                           y3="1.34505"
                           yFract="0.29989164"
                           z3="7.48826"
                           zFract="0.3443007"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5576"
                           xFract="0.29899527"
                           y3="3.50067"
                           yFract="0.78050754"
                           z3="7.93454"
                           zFract="0.35799831"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85904"
                           xFract="0.80094015"
                           y3="1.24663"
                           yFract="0.27794797"
                           z3="7.82406"
                           zFract="0.3527984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11664"
                           xFract="0.79056681"
                           y3="3.52917"
                           yFract="0.78686189"
                           z3="7.87326"
                           zFract="0.34767724"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.18317"
                           xFract="0.57548434"
                           y3="2.10012"
                           yFract="0.46824165"
                           z3="9.87125"
                           zFract="0.44984738"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.57468"
                           xFract="-0.06594223"
                           y3="3.33483"
                           yFract="0.74353195"
                           z3="12.45292"
                           zFract="0.57703679"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14201"
                           xFract="-0.04186651"
                           y3="4.10562"
                           yFract="0.91538688"
                           z3="8.56959"
                           zFract="0.39101502"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25798"
                           xFract="0.4425905"
                           y3="-0.05454"
                           yFract="-0.01216021"
                           z3="8.33023"
                           zFract="0.38634259"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.49232"
                           xFract="0.18116135"
                           y3="2.70728"
                           yFract="0.60361373"
                           z3="11.81387"
                           zFract="0.54530606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05624"
                           xFract="0.13653057"
                           y3="0.60931"
                           yFract="0.13585144"
                           z3="5.38572"
                           zFract="0.24986908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36294"
                           xFract="0.13747998"
                           y3="2.87537"
                           yFract="0.64109099"
                           z3="5.5253"
                           zFract="0.24889516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66135"
                           xFract="0.63857697"
                           y3="0.62369"
                           yFract="0.13905759"
                           z3="5.48398"
                           zFract="0.24696091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92766"
                           xFract="0.63895575"
                           y3="2.82458"
                           yFract="0.62976687"
                           z3="5.72771"
                           zFract="0.251123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2606"
                           xFract="0.28759102"
                           y3="1.34563"
                           yFract="0.30002096"
                           z3="7.49028"
                           zFract="0.3443933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55818"
                           xFract="0.29903522"
                           y3="3.50132"
                           yFract="0.78065247"
                           z3="7.93579"
                           zFract="0.35805449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85931"
                           xFract="0.80089351"
                           y3="1.24752"
                           yFract="0.2781464"
                           z3="7.82507"
                           zFract="0.35284375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11802"
                           xFract="0.79060037"
                           y3="3.53127"
                           yFract="0.7873301"
                           z3="7.87231"
                           zFract="0.34762496"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.17568"
                           xFract="0.57413737"
                           y3="2.09921"
                           yFract="0.46803876"
                           z3="9.86937"
                           zFract="0.44978187"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.57062"
                           xFract="-0.06695372"
                           y3="3.33687"
                           yFract="0.74398678"
                           z3="12.45335"
                           zFract="0.57706537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14224"
                           xFract="-0.04192977"
                           y3="4.10659"
                           yFract="0.91560315"
                           z3="8.56807"
                           zFract="0.39094107"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25922"
                           xFract="0.44287132"
                           y3="-0.05491"
                           yFract="-0.0122427"
                           z3="8.3306"
                           zFract="0.38635708"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.49017"
                           xFract="0.18037696"
                           y3="2.7106"
                           yFract="0.60435395"
                           z3="11.81797"
                           zFract="0.54550003"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05772"
                           xFract="0.13691665"
                           y3="0.60841"
                           yFract="0.13565077"
                           z3="5.38563"
                           zFract="0.24986207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36385"
                           xFract="0.13750487"
                           y3="2.87673"
                           yFract="0.64139421"
                           z3="5.52446"
                           zFract="0.24885065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66043"
                           xFract="0.63826694"
                           y3="0.62488"
                           yFract="0.13932292"
                           z3="5.48448"
                           zFract="0.24698515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92882"
                           xFract="0.63920112"
                           y3="2.82439"
                           yFract="0.62972451"
                           z3="5.72589"
                           zFract="0.25103416"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26176"
                           xFract="0.28768645"
                           y3="1.34679"
                           yFract="0.30027959"
                           z3="7.49432"
                           zFract="0.34457849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55933"
                           xFract="0.29911205"
                           y3="3.50263"
                           yFract="0.78094455"
                           z3="7.93828"
                           zFract="0.35816638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85987"
                           xFract="0.80080297"
                           y3="1.24931"
                           yFract="0.2785455"
                           z3="7.82707"
                           zFract="0.35293345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12077"
                           xFract="0.79066446"
                           y3="3.53548"
                           yFract="0.78826876"
                           z3="7.8704"
                           zFract="0.34751994"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16071"
                           xFract="0.57144537"
                           y3="2.09739"
                           yFract="0.46763297"
                           z3="9.86562"
                           zFract="0.44965129"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.56249"
                           xFract="-0.06897973"
                           y3="3.34096"
                           yFract="0.74489869"
                           z3="12.45421"
                           zFract="0.57712254"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14271"
                           xFract="-0.04205659"
                           y3="4.10855"
                           yFract="0.91604015"
                           z3="8.56502"
                           zFract="0.39079264"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2617"
                           xFract="0.44343074"
                           y3="-0.05563"
                           yFract="-0.01240324"
                           z3="8.33135"
                           zFract="0.38638649"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.48588"
                           xFract="0.17881124"
                           y3="2.71723"
                           yFract="0.60583217"
                           z3="11.82618"
                           zFract="0.54588843"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05843"
                           xFract="0.13707279"
                           y3="0.60824"
                           yFract="0.13561287"
                           z3="5.38574"
                           zFract="0.24986549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36412"
                           xFract="0.13754929"
                           y3="2.8768"
                           yFract="0.64140982"
                           z3="5.52461"
                           zFract="0.24885683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66023"
                           xFract="0.63816053"
                           y3="0.62549"
                           yFract="0.13945892"
                           z3="5.48441"
                           zFract="0.24698141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92938"
                           xFract="0.63928606"
                           y3="2.8246"
                           yFract="0.62977133"
                           z3="5.72576"
                           zFract="0.25102606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26233"
                           xFract="0.28767781"
                           y3="1.34786"
                           yFract="0.30051816"
                           z3="7.49514"
                           zFract="0.34461373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56051"
                           xFract="0.29930575"
                           y3="3.50294"
                           yFract="0.78101366"
                           z3="7.93867"
                           zFract="0.35818085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86034"
                           xFract="0.80081276"
                           y3="1.25004"
                           yFract="0.27870826"
                           z3="7.82763"
                           zFract="0.35295727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12163"
                           xFract="0.79073076"
                           y3="3.53638"
                           yFract="0.78846943"
                           z3="7.86896"
                           zFract="0.34744806"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15421"
                           xFract="0.57030646"
                           y3="2.09633"
                           yFract="0.46739664"
                           z3="9.8649"
                           zFract="0.44963787"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.55847"
                           xFract="-0.06998014"
                           y3="3.34297"
                           yFract="0.74534684"
                           z3="12.45459"
                           zFract="0.5771487"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14272"
                           xFract="-0.04218904"
                           y3="4.10976"
                           yFract="0.91630993"
                           z3="8.56409"
                           zFract="0.39074674"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26247"
                           xFract="0.44362291"
                           y3="-0.05602"
                           yFract="-0.01249019"
                           z3="8.33184"
                           zFract="0.38640802"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.48442"
                           xFract="0.17825132"
                           y3="2.71973"
                           yFract="0.60638957"
                           z3="11.82923"
                           zFract="0.54603228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06055"
                           xFract="0.13754151"
                           y3="0.60771"
                           yFract="0.1354947"
                           z3="5.38607"
                           zFract="0.24987582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36494"
                           xFract="0.1376845"
                           y3="2.87701"
                           yFract="0.64145664"
                           z3="5.52508"
                           zFract="0.24887627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65964"
                           xFract="0.63784322"
                           y3="0.62732"
                           yFract="0.13986694"
                           z3="5.48419"
                           zFract="0.24696968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93104"
                           xFract="0.63953813"
                           y3="2.82522"
                           yFract="0.62990957"
                           z3="5.72534"
                           zFract="0.25100043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26403"
                           xFract="0.28764996"
                           y3="1.35107"
                           yFract="0.30123386"
                           z3="7.4976"
                           zFract="0.34471945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56403"
                           xFract="0.29988187"
                           y3="3.50388"
                           yFract="0.78122324"
                           z3="7.93983"
                           zFract="0.35822382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86176"
                           xFract="0.80084628"
                           y3="1.25221"
                           yFract="0.27919208"
                           z3="7.8293"
                           zFract="0.35302829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1242"
                           xFract="0.79092775"
                           y3="3.53908"
                           yFract="0.78907142"
                           z3="7.86465"
                           zFract="0.34723292"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.13471"
                           xFract="0.56689083"
                           y3="2.09314"
                           yFract="0.4666854"
                           z3="9.86276"
                           zFract="0.44959856"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.54641"
                           xFract="-0.07298473"
                           y3="3.34903"
                           yFract="0.74669797"
                           z3="12.45575"
                           zFract="0.57722808"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14273"
                           xFract="-0.04258916"
                           y3="4.11338"
                           yFract="0.91711704"
                           z3="8.56129"
                           zFract="0.39060865"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26477"
                           xFract="0.44419751"
                           y3="-0.05719"
                           yFract="-0.01275105"
                           z3="8.33331"
                           zFract="0.38647265"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.48004"
                           xFract="0.17657047"
                           y3="2.72724"
                           yFract="0.608064"
                           z3="11.83836"
                           zFract="0.54646285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06479"
                           xFract="0.13847673"
                           y3="0.60667"
                           yFract="0.13526282"
                           z3="5.38673"
                           zFract="0.24989644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36658"
                           xFract="0.13795491"
                           y3="2.87743"
                           yFract="0.64155028"
                           z3="5.52602"
                           zFract="0.24891516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65845"
                           xFract="0.63720667"
                           y3="0.63098"
                           yFract="0.14068297"
                           z3="5.48374"
                           zFract="0.24694579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93438"
                           xFract="0.64004724"
                           y3="2.82645"
                           yFract="0.63018381"
                           z3="5.72451"
                           zFract="0.25094961"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26743"
                           xFract="0.28759426"
                           y3="1.35749"
                           yFract="0.30266526"
                           z3="7.50253"
                           zFract="0.34493136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57108"
                           xFract="0.30103715"
                           y3="3.50575"
                           yFract="0.78164018"
                           z3="7.94216"
                           zFract="0.35831021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86459"
                           xFract="0.80091139"
                           y3="1.25655"
                           yFract="0.28015973"
                           z3="7.83263"
                           zFract="0.35316989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12934"
                           xFract="0.79132062"
                           y3="3.54449"
                           yFract="0.79027763"
                           z3="7.85603"
                           zFract="0.34680262"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.09573"
                           xFract="0.56006233"
                           y3="2.08677"
                           yFract="0.46526514"
                           z3="9.85847"
                           zFract="0.44951941"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.52228"
                           xFract="-0.07899472"
                           y3="3.36114"
                           yFract="0.74939801"
                           z3="12.45806"
                           zFract="0.57738639"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14276"
                           xFract="-0.04338856"
                           y3="4.12063"
                           yFract="0.9187335"
                           z3="8.5557"
                           zFract="0.39033288"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26936"
                           xFract="0.44534478"
                           y3="-0.05953"
                           yFract="-0.01327278"
                           z3="8.33626"
                           zFract="0.3866024"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.47129"
                           xFract="0.17321068"
                           y3="2.74226"
                           yFract="0.61141285"
                           z3="11.85664"
                           zFract="0.54732491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06609"
                           xFract="0.1387636"
                           y3="0.60635"
                           yFract="0.13519148"
                           z3="5.38693"
                           zFract="0.24990266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36709"
                           xFract="0.13803907"
                           y3="2.87756"
                           yFract="0.64157927"
                           z3="5.52631"
                           zFract="0.24892714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65809"
                           xFract="0.63701157"
                           y3="0.63211"
                           yFract="0.14093491"
                           z3="5.48361"
                           zFract="0.24693881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9354"
                           xFract="0.64020223"
                           y3="2.82683"
                           yFract="0.63026853"
                           z3="5.72426"
                           zFract="0.25093424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26848"
                           xFract="0.28757846"
                           y3="1.35946"
                           yFract="0.30310449"
                           z3="7.50405"
                           zFract="0.34499671"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57325"
                           xFract="0.30139337"
                           y3="3.50632"
                           yFract="0.78176727"
                           z3="7.94288"
                           zFract="0.35833694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86546"
                           xFract="0.80093188"
                           y3="1.25788"
                           yFract="0.28045626"
                           z3="7.83365"
                           zFract="0.35321325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13092"
                           xFract="0.79144171"
                           y3="3.54615"
                           yFract="0.79064774"
                           z3="7.85339"
                           zFract="0.34667082"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.08376"
                           xFract="0.55796586"
                           y3="2.08481"
                           yFract="0.46482814"
                           z3="9.85715"
                           zFract="0.44949498"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.51487"
                           xFract="-0.08084044"
                           y3="3.36486"
                           yFract="0.75022742"
                           z3="12.45877"
                           zFract="0.57743504"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14276"
                           xFract="-0.04363512"
                           y3="4.12285"
                           yFract="0.91922847"
                           z3="8.55399"
                           zFract="0.39024855"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27077"
                           xFract="0.44569623"
                           y3="-0.06024"
                           yFract="-0.01343108"
                           z3="8.33716"
                           zFract="0.38664195"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.46861"
                           xFract="0.17218056"
                           y3="2.74687"
                           yFract="0.61244069"
                           z3="11.86224"
                           zFract="0.54758898"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06869"
                           xFract="0.13933734"
                           y3="0.60571"
                           yFract="0.13504878"
                           z3="5.38733"
                           zFract="0.24991508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36809"
                           xFract="0.13820353"
                           y3="2.87782"
                           yFract="0.64163724"
                           z3="5.52688"
                           zFract="0.2489507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65736"
                           xFract="0.63662055"
                           y3="0.63436"
                           yFract="0.14143657"
                           z3="5.48333"
                           zFract="0.24692396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93745"
                           xFract="0.64051526"
                           y3="2.82758"
                           yFract="0.63043575"
                           z3="5.72375"
                           zFract="0.25090303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27057"
                           xFract="0.28754493"
                           y3="1.3634"
                           yFract="0.30398295"
                           z3="7.50707"
                           zFract="0.34512649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57758"
                           xFract="0.30210277"
                           y3="3.50747"
                           yFract="0.78202367"
                           z3="7.94431"
                           zFract="0.35838995"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8672"
                           xFract="0.80097173"
                           y3="1.26055"
                           yFract="0.28105157"
                           z3="7.8357"
                           zFract="0.35330042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13407"
                           xFract="0.79168197"
                           y3="3.54947"
                           yFract="0.79138797"
                           z3="7.8481"
                           zFract="0.34640676"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.05983"
                           xFract="0.55377375"
                           y3="2.0809"
                           yFract="0.46395637"
                           z3="9.85452"
                           zFract="0.44944656"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.50006"
                           xFract="-0.08452884"
                           y3="3.37229"
                           yFract="0.75188401"
                           z3="12.46019"
                           zFract="0.57753232"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14278"
                           xFract="-0.04412436"
                           y3="4.12729"
                           yFract="0.92021841"
                           z3="8.55056"
                           zFract="0.39007935"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27359"
                           xFract="0.44640135"
                           y3="-0.06168"
                           yFract="-0.01375214"
                           z3="8.33897"
                           zFract="0.38672156"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.46323"
                           xFract="0.17011646"
                           y3="2.75609"
                           yFract="0.61449638"
                           z3="11.87346"
                           zFract="0.54811812"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06713"
                           xFract="0.13899354"
                           y3="0.60609"
                           yFract="0.13513351"
                           z3="5.38709"
                           zFract="0.24990763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36749"
                           xFract="0.13810419"
                           y3="2.87767"
                           yFract="0.64160379"
                           z3="5.52654"
                           zFract="0.24893665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65779"
                           xFract="0.63685362"
                           y3="0.63301"
                           yFract="0.14113558"
                           z3="5.4835"
                           zFract="0.24693299"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93622"
                           xFract="0.64032744"
                           y3="2.82713"
                           yFract="0.63033542"
                           z3="5.72405"
                           zFract="0.25092147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26931"
                           xFract="0.28756345"
                           y3="1.36104"
                           yFract="0.30345676"
                           z3="7.50526"
                           zFract="0.34504873"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57498"
                           xFract="0.30167674"
                           y3="3.50678"
                           yFract="0.78186983"
                           z3="7.94345"
                           zFract="0.35835806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86616"
                           xFract="0.80094837"
                           y3="1.25895"
                           yFract="0.28069483"
                           z3="7.83447"
                           zFract="0.3532481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13218"
                           xFract="0.7915376"
                           y3="3.54748"
                           yFract="0.79094428"
                           z3="7.85127"
                           zFract="0.346565"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.07417"
                           xFract="0.5562862"
                           y3="2.08324"
                           yFract="0.4644781"
                           z3="9.8561"
                           zFract="0.44947577"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.50893"
                           xFract="-0.08231978"
                           y3="3.36784"
                           yFract="0.75089184"
                           z3="12.45934"
                           zFract="0.57747408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14277"
                           xFract="-0.04383087"
                           y3="4.12463"
                           yFract="0.91962534"
                           z3="8.55261"
                           zFract="0.39018048"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2719"
                           xFract="0.44597911"
                           y3="-0.06082"
                           yFract="-0.0135604"
                           z3="8.33788"
                           zFract="0.38667361"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.46645"
                           xFract="0.17135204"
                           y3="2.75057"
                           yFract="0.61326564"
                           z3="11.86674"
                           zFract="0.5478012"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0675"
                           xFract="0.1390684"
                           y3="0.60606"
                           yFract="0.13512682"
                           z3="5.38729"
                           zFract="0.24991605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36771"
                           xFract="0.1381445"
                           y3="2.87769"
                           yFract="0.64160825"
                           z3="5.52661"
                           zFract="0.24893928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65783"
                           xFract="0.63681804"
                           y3="0.6334"
                           yFract="0.14122253"
                           z3="5.48338"
                           zFract="0.24692656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93655"
                           xFract="0.64037902"
                           y3="2.82724"
                           yFract="0.63035995"
                           z3="5.72402"
                           zFract="0.25091892"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26965"
                           xFract="0.28757254"
                           y3="1.36155"
                           yFract="0.30357047"
                           z3="7.50579"
                           zFract="0.34507188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57568"
                           xFract="0.30176765"
                           y3="3.50718"
                           yFract="0.78195901"
                           z3="7.94362"
                           zFract="0.35836338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86662"
                           xFract="0.80098288"
                           y3="1.25944"
                           yFract="0.28080408"
                           z3="7.83472"
                           zFract="0.35325774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13262"
                           xFract="0.79156602"
                           y3="3.54799"
                           yFract="0.79105799"
                           z3="7.85034"
                           zFract="0.34651903"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.06979"
                           xFract="0.55552605"
                           y3="2.08246"
                           yFract="0.46430419"
                           z3="9.85579"
                           zFract="0.4494751"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.50649"
                           xFract="-0.08292478"
                           y3="3.36904"
                           yFract="0.75115939"
                           z3="12.4594"
                           zFract="0.57748194"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14289"
                           xFract="-0.04389985"
                           y3="4.12546"
                           yFract="0.9198104"
                           z3="8.55202"
                           zFract="0.39015093"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27241"
                           xFract="0.44610103"
                           y3="-0.06103"
                           yFract="-0.01360722"
                           z3="8.33812"
                           zFract="0.3866838"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.46519"
                           xFract="0.17090298"
                           y3="2.75242"
                           yFract="0.61367812"
                           z3="11.86892"
                           zFract="0.54790454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0686"
                           xFract="0.13929217"
                           y3="0.60596"
                           yFract="0.13510452"
                           z3="5.3879"
                           zFract="0.2499418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36836"
                           xFract="0.13826239"
                           y3="2.87776"
                           yFract="0.64162386"
                           z3="5.52684"
                           zFract="0.24894813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65792"
                           xFract="0.63670661"
                           y3="0.63456"
                           yFract="0.14148116"
                           z3="5.48304"
                           zFract="0.24690833"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93754"
                           xFract="0.64053488"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.72393"
                           zFract="0.25091129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27066"
                           xFract="0.28759454"
                           y3="1.36311"
                           yFract="0.30391829"
                           z3="7.50738"
                           zFract="0.34514133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57775"
                           xFract="0.30203346"
                           y3="3.50839"
                           yFract="0.78222879"
                           z3="7.94413"
                           zFract="0.35837944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86801"
                           xFract="0.80109057"
                           y3="1.26089"
                           yFract="0.28112737"
                           z3="7.83545"
                           zFract="0.35328573"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13394"
                           xFract="0.79165129"
                           y3="3.54952"
                           yFract="0.79139912"
                           z3="7.84753"
                           zFract="0.34638018"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.05666"
                           xFract="0.55324641"
                           y3="2.08013"
                           yFract="0.46378469"
                           z3="9.85487"
                           zFract="0.4494735"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.49915"
                           xFract="-0.08474475"
                           y3="3.37265"
                           yFract="0.75196427"
                           z3="12.4596"
                           zFract="0.57750652"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14323"
                           xFract="-0.04410956"
                           y3="4.12794"
                           yFract="0.92036333"
                           z3="8.55025"
                           zFract="0.39006235"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27394"
                           xFract="0.44646568"
                           y3="-0.06165"
                           yFract="-0.01374545"
                           z3="8.33882"
                           zFract="0.38671343"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.46141"
                           xFract="0.1695558"
                           y3="2.75797"
                           yFract="0.61491554"
                           z3="11.87545"
                           zFract="0.54821406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07081"
                           xFract="0.13974053"
                           y3="0.60577"
                           yFract="0.13506216"
                           z3="5.38912"
                           zFract="0.24999326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36965"
                           xFract="0.13849735"
                           y3="2.87789"
                           yFract="0.64165284"
                           z3="5.5273"
                           zFract="0.24896588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6581"
                           xFract="0.63648263"
                           y3="0.63689"
                           yFract="0.14200066"
                           z3="5.48236"
                           zFract="0.24687186"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9395"
                           xFract="0.64084161"
                           y3="2.82821"
                           yFract="0.63057622"
                           z3="5.72375"
                           zFract="0.25089606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27267"
                           xFract="0.28763884"
                           y3="1.36621"
                           yFract="0.30460946"
                           z3="7.51057"
                           zFract="0.34528076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5819"
                           xFract="0.30256811"
                           y3="3.5108"
                           yFract="0.78276612"
                           z3="7.94514"
                           zFract="0.35841106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87078"
                           xFract="0.80130401"
                           y3="1.26379"
                           yFract="0.28177395"
                           z3="7.83693"
                           zFract="0.35334268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13658"
                           xFract="0.79182183"
                           y3="3.55258"
                           yFract="0.79208137"
                           z3="7.84193"
                           zFract="0.34610341"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.0304"
                           xFract="0.54868936"
                           y3="2.07545"
                           yFract="0.46274124"
                           z3="9.85302"
                           zFract="0.44946986"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.48446"
                           xFract="-0.0883844"
                           y3="3.37985"
                           yFract="0.75356958"
                           z3="12.4600"
                           zFract="0.57755575"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14393"
                           xFract="-0.0445251"
                           y3="4.1329"
                           yFract="0.92146921"
                           z3="8.54669"
                           zFract="0.3898842"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2770"
                           xFract="0.4471972"
                           y3="-0.06291"
                           yFract="-0.01402638"
                           z3="8.34021"
                           zFract="0.38677224"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.45386"
                           xFract="0.16686338"
                           y3="2.76907"
                           yFract="0.61739039"
                           z3="11.88851"
                           zFract="0.54883308"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07521"
                           xFract="0.14063338"
                           y3="0.60539"
                           yFract="0.13497744"
                           z3="5.39156"
                           zFract="0.25009625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37225"
                           xFract="0.13897001"
                           y3="2.87816"
                           yFract="0.64171304"
                           z3="5.52822"
                           zFract="0.24900131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65847"
                           xFract="0.63603772"
                           y3="0.64154"
                           yFract="0.14303742"
                           z3="5.48099"
                           zFract="0.24679843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94344"
                           xFract="0.64145784"
                           y3="2.82952"
                           yFract="0.63086829"
                           z3="5.72339"
                           zFract="0.25086553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27671"
                           xFract="0.28773019"
                           y3="1.37242"
                           yFract="0.30599404"
                           z3="7.51694"
                           zFract="0.34555908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5902"
                           xFract="0.30363742"
                           y3="3.51562"
                           yFract="0.78384079"
                           z3="7.94717"
                           zFract="0.35847477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87632"
                           xFract="0.801732"
                           y3="1.26958"
                           yFract="0.28306489"
                           z3="7.83988"
                           zFract="0.35345611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14185"
                           xFract="0.79216208"
                           y3="3.55869"
                           yFract="0.79344365"
                           z3="7.83073"
                           zFract="0.34554993"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.97787"
                           xFract="0.53957111"
                           y3="2.06611"
                           yFract="0.4606588"
                           z3="9.84932"
                           zFract="0.44946258"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.4551"
                           xFract="-0.09566206"
                           y3="3.39427"
                           yFract="0.75678466"
                           z3="12.46079"
                           zFract="0.57765363"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14531"
                           xFract="-0.04536115"
                           y3="4.14283"
                           yFract="0.9236832"
                           z3="8.53959"
                           zFract="0.38952887"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.28311"
                           xFract="0.4486561"
                           y3="-0.06541"
                           yFract="-0.01458378"
                           z3="8.34301"
                           zFract="0.3868908"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.43875"
                           xFract="0.16147659"
                           y3="2.79127"
                           yFract="0.62234009"
                           z3="11.91463"
                           zFract="0.55007115"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07313"
                           xFract="0.14021127"
                           y3="0.60557"
                           yFract="0.13501757"
                           z3="5.3904"
                           zFract="0.25004725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37102"
                           xFract="0.13874555"
                           y3="2.87804"
                           yFract="0.64168629"
                           z3="5.52778"
                           zFract="0.24898431"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6583"
                           xFract="0.63624919"
                           y3="0.63934"
                           yFract="0.14254691"
                           z3="5.48164"
                           zFract="0.24683324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94158"
                           xFract="0.64116711"
                           y3="2.8289"
                           yFract="0.63073006"
                           z3="5.72356"
                           zFract="0.25087995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2748"
                           xFract="0.28768635"
                           y3="1.36949"
                           yFract="0.30534077"
                           z3="7.51393"
                           zFract="0.34542756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58627"
                           xFract="0.30313086"
                           y3="3.51334"
                           yFract="0.78333244"
                           z3="7.94621"
                           zFract="0.35844466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8737"
                           xFract="0.80152979"
                           y3="1.26684"
                           yFract="0.28245398"
                           z3="7.83848"
                           zFract="0.35340224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13935"
                           xFract="0.79199973"
                           y3="3.5558"
                           yFract="0.7927993"
                           z3="7.83603"
                           zFract="0.34581186"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.00271"
                           xFract="0.54388251"
                           y3="2.07053"
                           yFract="0.46164428"
                           z3="9.85107"
                           zFract="0.44946603"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.46899"
                           xFract="-0.09221928"
                           y3="3.38745"
                           yFract="0.75526407"
                           z3="12.46041"
                           zFract="0.57760702"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14466"
                           xFract="-0.04496482"
                           y3="4.13813"
                           yFract="0.92263529"
                           z3="8.54295"
                           zFract="0.38969702"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.28022"
                           xFract="0.44796633"
                           y3="-0.06423"
                           yFract="-0.01432069"
                           z3="8.34169"
                           zFract="0.38683494"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.4459"
                           xFract="0.16402505"
                           y3="2.78077"
                           yFract="0.61999902"
                           z3="11.90228"
                           zFract="0.54948576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07325"
                           xFract="0.14019004"
                           y3="0.60597"
                           yFract="0.13510675"
                           z3="5.39148"
                           zFract="0.25009716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37166"
                           xFract="0.13886595"
                           y3="2.87807"
                           yFract="0.64169298"
                           z3="5.5276"
                           zFract="0.24897393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65922"
                           xFract="0.63636375"
                           y3="0.63991"
                           yFract="0.142674"
                           z3="5.48114"
                           zFract="0.24680606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94193"
                           xFract="0.64123144"
                           y3="2.82893"
                           yFract="0.63073675"
                           z3="5.72362"
                           zFract="0.25088172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27535"
                           xFract="0.28781156"
                           y3="1.36932"
                           yFract="0.30530287"
                           z3="7.51514"
                           zFract="0.34548331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58673"
                           xFract="0.30301877"
                           y3="3.51515"
                           yFract="0.783736"
                           z3="7.94615"
                           zFract="0.35843748"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87517"
                           xFract="0.80169515"
                           y3="1.26791"
                           yFract="0.28269255"
                           z3="7.83855"
                           zFract="0.35339951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13975"
                           xFract="0.79199154"
                           y3="3.55657"
                           yFract="0.79297098"
                           z3="7.83473"
                           zFract="0.34574812"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.99411"
                           xFract="0.54242645"
                           y3="2.06867"
                           yFract="0.46122958"
                           z3="9.85078"
                           zFract="0.44948028"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.46361"
                           xFract="-0.09355592"
                           y3="3.39012"
                           yFract="0.75585938"
                           z3="12.46072"
                           zFract="0.57763271"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14556"
                           xFract="-0.04497408"
                           y3="4.13978"
                           yFract="0.92300317"
                           z3="8.54183"
                           zFract="0.38963886"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.28129"
                           xFract="0.44820095"
                           y3="-0.06448"
                           yFract="-0.01437643"
                           z3="8.34159"
                           zFract="0.38682755"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.4437"
                           xFract="0.16321878"
                           y3="2.7842"
                           yFract="0.62076377"
                           z3="11.90623"
                           zFract="0.54967262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07362"
                           xFract="0.14012719"
                           y3="0.60718"
                           yFract="0.13537653"
                           z3="5.39471"
                           zFract="0.25024637"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37357"
                           xFract="0.13922521"
                           y3="2.87816"
                           yFract="0.64171304"
                           z3="5.52707"
                           zFract="0.24894328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66199"
                           xFract="0.63670936"
                           y3="0.64162"
                           yFract="0.14305526"
                           z3="5.47964"
                           zFract="0.24672449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94297"
                           xFract="0.64142251"
                           y3="2.82902"
                           yFract="0.63075681"
                           z3="5.72378"
                           zFract="0.25088611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27699"
                           xFract="0.28818415"
                           y3="1.36882"
                           yFract="0.30519139"
                           z3="7.51877"
                           zFract="0.34565056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58809"
                           xFract="0.30267752"
                           y3="3.52059"
                           yFract="0.7849489"
                           z3="7.94597"
                           zFract="0.35841598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87959"
                           xFract="0.80219537"
                           y3="1.2711"
                           yFract="0.28340379"
                           z3="7.83875"
                           zFract="0.35339086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14094"
                           xFract="0.79196394"
                           y3="3.55889"
                           yFract="0.79348825"
                           z3="7.83086"
                           zFract="0.34555835"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.96831"
                           xFract="0.5380594"
                           y3="2.06308"
                           yFract="0.45998323"
                           z3="9.84992"
                           zFract="0.44952352"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.44749"
                           xFract="-0.09756311"
                           y3="3.39814"
                           yFract="0.75764751"
                           z3="12.46165"
                           zFract="0.57770967"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14826"
                           xFract="-0.04500185"
                           y3="4.14473"
                           yFract="0.92410682"
                           z3="8.53847"
                           zFract="0.38946438"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2845"
                           xFract="0.44890595"
                           y3="-0.06524"
                           yFract="-0.01454588"
                           z3="8.3413"
                           zFract="0.38680588"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.43712"
                           xFract="0.16080385"
                           y3="2.79449"
                           yFract="0.62305802"
                           z3="11.91807"
                           zFract="0.55023267"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07437"
                           xFract="0.14000341"
                           y3="0.6096"
                           yFract="0.1359161"
                           z3="5.40116"
                           zFract="0.25054427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3774"
                           xFract="0.13994567"
                           y3="2.87834"
                           yFract="0.64175317"
                           z3="5.52599"
                           zFract="0.248881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66754"
                           xFract="0.63740139"
                           y3="0.64505"
                           yFract="0.14382001"
                           z3="5.47665"
                           zFract="0.24656177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94506"
                           xFract="0.64180546"
                           y3="2.82921"
                           yFract="0.63079918"
                           z3="5.72411"
                           zFract="0.25089532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28028"
                           xFract="0.28893015"
                           y3="1.36783"
                           yFract="0.30497066"
                           z3="7.52602"
                           zFract="0.34598456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59082"
                           xFract="0.30199917"
                           y3="3.53145"
                           yFract="0.78737024"
                           z3="7.94562"
                           zFract="0.35837346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88842"
                           xFract="0.80319389"
                           y3="1.27748"
                           yFract="0.28482627"
                           z3="7.83916"
                           zFract="0.35337406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14331"
                           xFract="0.7919068"
                           y3="3.56353"
                           yFract="0.79452278"
                           z3="7.82311"
                           zFract="0.34517835"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.9167"
                           xFract="0.52932336"
                           y3="2.0519"
                           yFract="0.45749055"
                           z3="9.84821"
                           zFract="0.44961048"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.41524"
                           xFract="-0.1055783"
                           y3="3.41417"
                           yFract="0.76122155"
                           z3="12.46349"
                           zFract="0.57786272"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15367"
                           xFract="-0.04505323"
                           y3="4.15461"
                           yFract="0.92630966"
                           z3="8.53175"
                           zFract="0.38911542"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29091"
                           xFract="0.45031289"
                           y3="-0.06675"
                           yFract="-0.01488254"
                           z3="8.34071"
                           zFract="0.38676209"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.42396"
                           xFract="0.15597509"
                           y3="2.81506"
                           yFract="0.6276443"
                           z3="11.94175"
                           zFract="0.55135279"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07433"
                           xFract="0.13979577"
                           y3="0.6114"
                           yFract="0.13631742"
                           z3="5.40449"
                           zFract="0.25069839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37917"
                           xFract="0.1403234"
                           y3="2.87802"
                           yFract="0.64168183"
                           z3="5.5254"
                           zFract="0.24884861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67061"
                           xFract="0.63792827"
                           y3="0.64565"
                           yFract="0.14395378"
                           z3="5.47533"
                           zFract="0.24648967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94527"
                           xFract="0.6417772"
                           y3="2.82983"
                           yFract="0.63093741"
                           z3="5.72406"
                           zFract="0.25089132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28279"
                           xFract="0.28944429"
                           y3="1.36757"
                           yFract="0.30491269"
                           z3="7.52917"
                           zFract="0.34612627"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59026"
                           xFract="0.30143333"
                           y3="3.53557"
                           yFract="0.78828883"
                           z3="7.94467"
                           zFract="0.35832341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89119"
                           xFract="0.80326184"
                           y3="1.28169"
                           yFract="0.28576493"
                           z3="7.83979"
                           zFract="0.35338874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1446"
                           xFract="0.79201292"
                           y3="3.56482"
                           yFract="0.7948104"
                           z3="7.82192"
                           zFract="0.34511636"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.89498"
                           xFract="0.52572955"
                           y3="2.04645"
                           yFract="0.45627542"
                           z3="9.84516"
                           zFract="0.44953845"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.40398"
                           xFract="-0.10834826"
                           y3="3.41951"
                           yFract="0.76241215"
                           z3="12.46269"
                           zFract="0.57784857"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1564"
                           xFract="-0.04504188"
                           y3="4.15926"
                           yFract="0.92734643"
                           z3="8.52908"
                           zFract="0.38897389"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29373"
                           xFract="0.45108242"
                           y3="-0.06877"
                           yFract="-0.01533292"
                           z3="8.34026"
                           zFract="0.38673611"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.41525"
                           xFract="0.15311282"
                           y3="2.82567"
                           yFract="0.6300099"
                           z3="11.95299"
                           zFract="0.55189017"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07431"
                           xFract="0.13970416"
                           y3="0.61219"
                           yFract="0.13649356"
                           z3="5.40595"
                           zFract="0.25076597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37994"
                           xFract="0.14048892"
                           y3="2.87787"
                           yFract="0.64164838"
                           z3="5.52515"
                           zFract="0.24883485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67195"
                           xFract="0.63815846"
                           y3="0.64591"
                           yFract="0.14401175"
                           z3="5.47475"
                           zFract="0.24645802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94536"
                           xFract="0.64176461"
                           y3="2.8301"
                           yFract="0.63099761"
                           z3="5.72404"
                           zFract="0.25088967"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28389"
                           xFract="0.28967028"
                           y3="1.36745"
                           yFract="0.30488593"
                           z3="7.53053"
                           zFract="0.34618742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59002"
                           xFract="0.30118813"
                           y3="3.53736"
                           yFract="0.78868793"
                           z3="7.94425"
                           zFract="0.35830131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89239"
                           xFract="0.80328948"
                           y3="1.28353"
                           yFract="0.28617517"
                           z3="7.84006"
                           zFract="0.35339493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14516"
                           xFract="0.79205899"
                           y3="3.56538"
                           yFract="0.79493525"
                           z3="7.8214"
                           zFract="0.3450893"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.88551"
                           xFract="0.52416305"
                           y3="2.04407"
                           yFract="0.45574477"
                           z3="9.84383"
                           zFract="0.44950704"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.39907"
                           xFract="-0.10955739"
                           y3="3.42185"
                           yFract="0.76293388"
                           z3="12.46234"
                           zFract="0.57784233"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1576"
                           xFract="-0.04503423"
                           y3="4.16128"
                           yFract="0.9277968"
                           z3="8.52792"
                           zFract="0.38891236"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29495"
                           xFract="0.45141491"
                           y3="-0.06964"
                           yFract="-0.0155269"
                           z3="8.34007"
                           zFract="0.38672508"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.41145"
                           xFract="0.15186395"
                           y3="2.8303"
                           yFract="0.6310422"
                           z3="11.95789"
                           zFract="0.55212443"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07446"
                           xFract="0.13949327"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.40889"
                           zFract="0.25090055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38135"
                           xFract="0.14084592"
                           y3="2.87711"
                           yFract="0.64147893"
                           z3="5.52483"
                           zFract="0.24881697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67455"
                           xFract="0.63872553"
                           y3="0.64533"
                           yFract="0.14388244"
                           z3="5.47394"
                           zFract="0.2464133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9450"
                           xFract="0.64153398"
                           y3="2.83155"
                           yFract="0.6313209"
                           z3="5.7237"
                           zFract="0.25087225"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28727"
                           xFract="0.29025154"
                           y3="1.3681"
                           yFract="0.30503086"
                           z3="7.53315"
                           zFract="0.34630011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58856"
                           xFract="0.30068819"
                           y3="3.53932"
                           yFract="0.78912493"
                           z3="7.94248"
                           zFract="0.35821879"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89312"
                           xFract="0.80287086"
                           y3="1.28857"
                           yFract="0.28729889"
                           z3="7.84116"
                           zFract="0.35343627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14677"
                           xFract="0.7923436"
                           y3="3.56562"
                           yFract="0.79498876"
                           z3="7.82243"
                           zFract="0.34513281"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.86801"
                           xFract="0.52130622"
                           y3="2.03933"
                           yFract="0.45468795"
                           z3="9.83859"
                           zFract="0.44931839"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.38704"
                           xFract="-0.1125595"
                           y3="3.42794"
                           yFract="0.7642917"
                           z3="12.46273"
                           zFract="0.57788526"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15977"
                           xFract="-0.04511671"
                           y3="4.1658"
                           yFract="0.92880458"
                           z3="8.52614"
                           zFract="0.38881462"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29715"
                           xFract="0.45224561"
                           y3="-0.07329"
                           yFract="-0.0163407"
                           z3="8.33974"
                           zFract="0.38670927"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.40617"
                           xFract="0.1499991"
                           y3="2.8379"
                           yFract="0.63273669"
                           z3="11.96565"
                           zFract="0.55249286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0749"
                           xFract="0.13886087"
                           y3="0.62081"
                           yFract="0.13841547"
                           z3="5.41771"
                           zFract="0.25130435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38556"
                           xFract="0.14191639"
                           y3="2.8748"
                           yFract="0.6409639"
                           z3="5.52387"
                           zFract="0.24876341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68238"
                           xFract="0.64043143"
                           y3="0.6436"
                           yFract="0.14349672"
                           z3="5.4715"
                           zFract="0.24627855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94391"
                           xFract="0.64084235"
                           y3="2.83588"
                           yFract="0.63228632"
                           z3="5.7227"
                           zFract="0.25082102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29742"
                           xFract="0.29199948"
                           y3="1.37003"
                           yFract="0.30546117"
                           z3="7.54099"
                           zFract="0.34663726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58418"
                           xFract="0.29918947"
                           y3="3.54519"
                           yFract="0.7904337"
                           z3="7.93716"
                           zFract="0.35797079"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89529"
                           xFract="0.8016089"
                           y3="1.30371"
                           yFract="0.2906745"
                           z3="7.84445"
                           zFract="0.35355985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15158"
                           xFract="0.79319466"
                           y3="3.56633"
                           yFract="0.79514706"
                           z3="7.82552"
                           zFract="0.34526344"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.81551"
                           xFract="0.51273575"
                           y3="2.02511"
                           yFract="0.45151746"
                           z3="9.82287"
                           zFract="0.44875244"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.35094"
                           xFract="-0.12156779"
                           y3="3.44621"
                           yFract="0.76836517"
                           z3="12.46392"
                           zFract="0.57801502"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16628"
                           xFract="-0.04536081"
                           y3="4.17933"
                           yFract="0.93182122"
                           z3="8.52081"
                           zFract="0.38852193"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.30372"
                           xFract="0.45473191"
                           y3="-0.08424"
                           yFract="-0.01878211"
                           z3="8.33874"
                           zFract="0.38666145"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.3903"
                           xFract="0.14439542"
                           y3="2.86073"
                           yFract="0.63782686"
                           z3="11.98894"
                           zFract="0.55359864"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07502"
                           xFract="0.13869304"
                           y3="0.62253"
                           yFract="0.13879896"
                           z3="5.42006"
                           zFract="0.25141193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38668"
                           xFract="0.14220178"
                           y3="2.87418"
                           yFract="0.64082566"
                           z3="5.52361"
                           zFract="0.24874896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68447"
                           xFract="0.64088769"
                           y3="0.64313"
                           yFract="0.14339193"
                           z3="5.47085"
                           zFract="0.24624266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94362"
                           xFract="0.64065745"
                           y3="2.83704"
                           yFract="0.63254495"
                           z3="5.72243"
                           zFract="0.25080719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30013"
                           xFract="0.29246565"
                           y3="1.37055"
                           yFract="0.30557711"
                           z3="7.54308"
                           zFract="0.34672711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58302"
                           xFract="0.29879195"
                           y3="3.54675"
                           yFract="0.79078152"
                           z3="7.93575"
                           zFract="0.35790505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89587"
                           xFract="0.80127234"
                           y3="1.30775"
                           yFract="0.29157525"
                           z3="7.84533"
                           zFract="0.35359292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15287"
                           xFract="0.79342295"
                           y3="3.56652"
                           yFract="0.79518943"
                           z3="7.82635"
                           zFract="0.34529854"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.80153"
                           xFract="0.51045505"
                           y3="2.02131"
                           yFract="0.45067022"
                           z3="9.81868"
                           zFract="0.44860157"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.34132"
                           xFract="-0.12396849"
                           y3="3.45108"
                           yFract="0.76945098"
                           z3="12.46424"
                           zFract="0.57804973"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16801"
                           xFract="-0.04542729"
                           y3="4.18294"
                           yFract="0.93262611"
                           z3="8.51939"
                           zFract="0.38844396"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.30548"
                           xFract="0.45539648"
                           y3="-0.08716"
                           yFract="-0.01943315"
                           z3="8.33847"
                           zFract="0.38664852"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.38608"
                           xFract="0.14290431"
                           y3="2.86681"
                           yFract="0.63918245"
                           z3="11.99514"
                           zFract="0.55389299"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07551"
                           xFract="0.13858786"
                           y3="0.62433"
                           yFract="0.13920029"
                           z3="5.42216"
                           zFract="0.25150653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38748"
                           xFract="0.14243086"
                           y3="2.87351"
                           yFract="0.64067628"
                           z3="5.52368"
                           zFract="0.24875107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6860"
                           xFract="0.64126345"
                           y3="0.64241"
                           yFract="0.1432314"
                           z3="5.47067"
                           zFract="0.24623096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94349"
                           xFract="0.64044684"
                           y3="2.83871"
                           yFract="0.63291729"
                           z3="5.72218"
                           zFract="0.25079298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30286"
                           xFract="0.29295567"
                           y3="1.37089"
                           yFract="0.30565291"
                           z3="7.54549"
                           zFract="0.3468323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58254"
                           xFract="0.29853145"
                           y3="3.54826"
                           yFract="0.79111819"
                           z3="7.9337"
                           zFract="0.35780726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89634"
                           xFract="0.80093895"
                           y3="1.31157"
                           yFract="0.29242696"
                           z3="7.84592"
                           zFract="0.353613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15428"
                           xFract="0.79369554"
                           y3="3.56652"
                           yFract="0.79518943"
                           z3="7.82708"
                           zFract="0.34532889"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.78735"
                           xFract="0.50813235"
                           y3="2.01754"
                           yFract="0.44982966"
                           z3="9.81399"
                           zFract="0.44842765"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.33307"
                           xFract="-0.12600992"
                           y3="3.4551"
                           yFract="0.77034728"
                           z3="12.46378"
                           zFract="0.57804513"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16939"
                           xFract="-0.04562917"
                           y3="4.18716"
                           yFract="0.93356699"
                           z3="8.51836"
                           zFract="0.38838437"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.30677"
                           xFract="0.45605014"
                           y3="-0.0908"
                           yFract="-0.02024472"
                           z3="8.33805"
                           zFract="0.38663108"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.37997"
                           xFract="0.14092564"
                           y3="2.87399"
                           yFract="0.6407833"
                           z3="12.00202"
                           zFract="0.55422301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07655"
                           xFract="0.13837022"
                           y3="0.6281"
                           yFract="0.14004085"
                           z3="5.42658"
                           zFract="0.25170563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38918"
                           xFract="0.142915"
                           y3="2.87211"
                           yFract="0.64036414"
                           z3="5.52382"
                           zFract="0.2487551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68924"
                           xFract="0.64205865"
                           y3="0.64089"
                           yFract="0.1428925"
                           z3="5.47029"
                           zFract="0.24620623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9432"
                           xFract="0.63999984"
                           y3="2.84223"
                           yFract="0.63370211"
                           z3="5.72166"
                           zFract="0.25076343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30861"
                           xFract="0.29398735"
                           y3="1.37161"
                           yFract="0.30581345"
                           z3="7.55058"
                           zFract="0.34705449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58155"
                           xFract="0.29798799"
                           y3="3.55143"
                           yFract="0.79182497"
                           z3="7.92939"
                           zFract="0.35760161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89734"
                           xFract="0.80023934"
                           y3="1.31961"
                           yFract="0.29421955"
                           z3="7.84716"
                           zFract="0.35365515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15726"
                           xFract="0.79426944"
                           y3="3.56654"
                           yFract="0.79519389"
                           z3="7.82861"
                           zFract="0.34539239"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.7575"
                           xFract="0.5032422"
                           y3="2.00961"
                           yFract="0.44806159"
                           z3="9.80411"
                           zFract="0.44806119"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.31571"
                           xFract="-0.13030459"
                           y3="3.46355"
                           yFract="0.77223129"
                           z3="12.46282"
                           zFract="0.57803585"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17228"
                           xFract="-0.0460578"
                           y3="4.19605"
                           yFract="0.9355491"
                           z3="8.51619"
                           zFract="0.38825886"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.3095"
                           xFract="0.45742866"
                           y3="-0.09846"
                           yFract="-0.02195259"
                           z3="8.33715"
                           zFract="0.38659356"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.36711"
                           xFract="0.13676128"
                           y3="2.8891"
                           yFract="0.64415222"
                           z3="12.01649"
                           zFract="0.55491714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0773"
                           xFract="0.13845524"
                           y3="0.62864"
                           yFract="0.14016124"
                           z3="5.42665"
                           zFract="0.25170586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38894"
                           xFract="0.14288971"
                           y3="2.87192"
                           yFract="0.64032178"
                           z3="5.52435"
                           zFract="0.2487811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68869"
                           xFract="0.64198675"
                           y3="0.64058"
                           yFract="0.14282338"
                           z3="5.47103"
                           zFract="0.24624323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94356"
                           xFract="0.63994394"
                           y3="2.84336"
                           yFract="0.63395405"
                           z3="5.72161"
                           zFract="0.25075814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3091"
                           xFract="0.29413983"
                           y3="1.37109"
                           yFract="0.30569751"
                           z3="7.55201"
                           zFract="0.34712137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58267"
                           xFract="0.298109"
                           y3="3.55229"
                           yFract="0.79201671"
                           z3="7.92775"
                           zFract="0.35751961"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89772"
                           xFract="0.80027726"
                           y3="1.31993"
                           yFract="0.2942909"
                           z3="7.84656"
                           zFract="0.35362523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15799"
                           xFract="0.79442501"
                           y3="3.56641"
                           yFract="0.7951649"
                           z3="7.82823"
                           zFract="0.34537259"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.75252"
                           xFract="0.50237715"
                           y3="2.00873"
                           yFract="0.44786539"
                           z3="9.80264"
                           zFract="0.44800772"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.3124"
                           xFract="-0.13110999"
                           y3="3.46504"
                           yFract="0.7725635"
                           z3="12.46288"
                           zFract="0.57804574"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1722"
                           xFract="-0.04632648"
                           y3="4.19833"
                           yFract="0.93605745"
                           z3="8.51639"
                           zFract="0.38826472"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.30904"
                           xFract="0.45757185"
                           y3="-0.10055"
                           yFract="-0.02241858"
                           z3="8.33669"
                           zFract="0.38657669"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.36515"
                           xFract="0.13612025"
                           y3="2.89146"
                           yFract="0.6446784"
                           z3="12.01842"
                           zFract="0.55500985"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07957"
                           xFract="0.13871307"
                           y3="0.63027"
                           yFract="0.14052467"
                           z3="5.42686"
                           zFract="0.25170649"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38823"
                           xFract="0.14281797"
                           y3="2.87133"
                           yFract="0.64019023"
                           z3="5.52593"
                           zFract="0.24885863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68704"
                           xFract="0.64176771"
                           y3="0.63968"
                           yFract="0.14262272"
                           z3="5.47323"
                           zFract="0.24635322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94463"
                           xFract="0.63977652"
                           y3="2.84673"
                           yFract="0.63470543"
                           z3="5.72146"
                           zFract="0.25074235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31055"
                           xFract="0.29459453"
                           y3="1.36952"
                           yFract="0.30534746"
                           z3="7.55633"
                           zFract="0.3473235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58603"
                           xFract="0.29847316"
                           y3="3.55486"
                           yFract="0.79258972"
                           z3="7.92284"
                           zFract="0.35727412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89887"
                           xFract="0.80039408"
                           y3="1.32088"
                           yFract="0.29450271"
                           z3="7.84477"
                           zFract="0.35353593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1602"
                           xFract="0.79489558"
                           y3="3.56602"
                           yFract="0.79507795"
                           z3="7.82711"
                           zFract="0.34531405"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.73761"
                           xFract="0.4997856"
                           y3="2.00611"
                           yFract="0.44728123"
                           z3="9.79822"
                           zFract="0.44784672"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.30249"
                           xFract="-0.13352233"
                           y3="3.46951"
                           yFract="0.77356013"
                           z3="12.46304"
                           zFract="0.57807442"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17196"
                           xFract="-0.04713033"
                           y3="4.20515"
                           yFract="0.93757804"
                           z3="8.51698"
                           zFract="0.38828184"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.30765"
                           xFract="0.45799615"
                           y3="-0.10679"
                           yFract="-0.02380984"
                           z3="8.33532"
                           zFract="0.38652652"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.35924"
                           xFract="0.13419247"
                           y3="2.89853"
                           yFract="0.64625473"
                           z3="12.0242"
                           zFract="0.55528762"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0841"
                           xFract="0.13922679"
                           y3="0.63353"
                           yFract="0.14125152"
                           z3="5.42728"
                           zFract="0.25170778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3868"
                           xFract="0.14267145"
                           y3="2.87016"
                           yFract="0.63992937"
                           z3="5.52909"
                           zFract="0.24901371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68375"
                           xFract="0.64133268"
                           y3="0.63787"
                           yFract="0.14221916"
                           z3="5.47765"
                           zFract="0.24657414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94678"
                           xFract="0.63944251"
                           y3="2.85348"
                           yFract="0.6362104"
                           z3="5.72115"
                           zFract="0.25071026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31346"
                           xFract="0.29550474"
                           y3="1.36639"
                           yFract="0.3046496"
                           z3="7.56495"
                           zFract="0.34772676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59275"
                           xFract="0.29920147"
                           y3="3.5600"
                           yFract="0.79373573"
                           z3="7.91301"
                           zFract="0.35678266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90117"
                           xFract="0.80062883"
                           y3="1.32277"
                           yFract="0.2949241"
                           z3="7.8412"
                           zFract="0.35335781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1646"
                           xFract="0.79583286"
                           y3="3.56524"
                           yFract="0.79490404"
                           z3="7.82487"
                           zFract="0.34519704"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.70778"
                           xFract="0.49460167"
                           y3="2.00086"
                           yFract="0.44611069"
                           z3="9.78938"
                           zFract="0.44752476"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.28266"
                           xFract="-0.13835006"
                           y3="3.47846"
                           yFract="0.77555562"
                           z3="12.46336"
                           zFract="0.57813178"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17148"
                           xFract="-0.04873801"
                           y3="4.21879"
                           yFract="0.9406192"
                           z3="8.51817"
                           zFract="0.38831655"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.30487"
                           xFract="0.45884586"
                           y3="-0.11928"
                           yFract="-0.02659461"
                           z3="8.33259"
                           zFract="0.38642669"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.34744"
                           xFract="0.13033965"
                           y3="2.91268"
                           yFract="0.6494096"
                           z3="12.03577"
                           zFract="0.55584356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0844"
                           xFract="0.13920371"
                           y3="0.63426"
                           yFract="0.14141428"
                           z3="5.42523"
                           zFract="0.25160904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3873"
                           xFract="0.14275146"
                           y3="2.87031"
                           yFract="0.63996281"
                           z3="5.5302"
                           zFract="0.24906435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68291"
                           xFract="0.64096371"
                           y3="0.63973"
                           yFract="0.14263386"
                           z3="5.47883"
                           zFract="0.24662909"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94737"
                           xFract="0.63954769"
                           y3="2.85356"
                           yFract="0.63622824"
                           z3="5.71994"
                           zFract="0.25065137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31332"
                           xFract="0.2955643"
                           y3="1.36561"
                           yFract="0.30447569"
                           z3="7.56996"
                           zFract="0.34796468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59058"
                           xFract="0.29869976"
                           y3="3.56074"
                           yFract="0.79390072"
                           z3="7.90893"
                           zFract="0.35659532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9021"
                           xFract="0.8009419"
                           y3="1.32157"
                           yFract="0.29465655"
                           z3="7.83829"
                           zFract="0.35321993"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1678"
                           xFract="0.79650149"
                           y3="3.56479"
                           yFract="0.79480371"
                           z3="7.82456"
                           zFract="0.34517395"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.69866"
                           xFract="0.49284184"
                           y3="2.00083"
                           yFract="0.44610401"
                           z3="9.78666"
                           zFract="0.44742288"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.27628"
                           xFract="-0.13983894"
                           y3="3.48076"
                           yFract="0.77606842"
                           z3="12.46323"
                           zFract="0.57814022"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17287"
                           xFract="-0.04883468"
                           y3="4.22208"
                           yFract="0.94135274"
                           z3="8.5176"
                           zFract="0.38828017"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.30385"
                           xFract="0.45914734"
                           y3="-0.12377"
                           yFract="-0.02759569"
                           z3="8.33248"
                           zFract="0.38643194"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.34351"
                           xFract="0.12911119"
                           y3="2.9169"
                           yFract="0.65035049"
                           z3="12.03814"
                           zFract="0.5559596"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.08532"
                           xFract="0.13913835"
                           y3="0.63645"
                           yFract="0.14190256"
                           z3="5.41907"
                           zFract="0.25131229"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38882"
                           xFract="0.14299756"
                           y3="2.87074"
                           yFract="0.64005868"
                           z3="5.53352"
                           zFract="0.24921578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68039"
                           xFract="0.63985679"
                           y3="0.64531"
                           yFract="0.14387798"
                           z3="5.48238"
                           zFract="0.24679442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94914"
                           xFract="0.639861"
                           y3="2.85382"
                           yFract="0.63628621"
                           z3="5.7163"
                           zFract="0.25047421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31289"
                           xFract="0.29574217"
                           y3="1.36326"
                           yFract="0.30395173"
                           z3="7.58498"
                           zFract="0.34867803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58409"
                           xFract="0.29719961"
                           y3="3.56295"
                           yFract="0.79439346"
                           z3="7.8967"
                           zFract="0.35603372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90488"
                           xFract="0.80187807"
                           y3="1.31798"
                           yFract="0.29385613"
                           z3="7.82958"
                           zFract="0.35280723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17741"
                           xFract="0.79851043"
                           y3="3.56343"
                           yFract="0.79450048"
                           z3="7.82364"
                           zFract="0.34510511"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.6713"
                           xFract="0.48756124"
                           y3="2.00075"
                           yFract="0.44608617"
                           z3="9.7785"
                           zFract="0.44711722"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.25714"
                           xFract="-0.14430448"
                           y3="3.48765"
                           yFract="0.77760461"
                           z3="12.46284"
                           zFract="0.57816555"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17704"
                           xFract="-0.04912468"
                           y3="4.23195"
                           yFract="0.94355335"
                           z3="8.51588"
                           zFract="0.38817056"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.30081"
                           xFract="0.4600534"
                           y3="-0.13722"
                           yFract="-0.0305945"
                           z3="8.33216"
                           zFract="0.38644809"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.33174"
                           xFract="0.12542743"
                           y3="2.92958"
                           yFract="0.65317762"
                           z3="12.04525"
                           zFract="0.55630762"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.08534"
                           xFract="0.13906447"
                           y3="0.63715"
                           yFract="0.14205863"
                           z3="5.41554"
                           zFract="0.25114462"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39028"
                           xFract="0.1432465"
                           y3="2.87104"
                           yFract="0.64012557"
                           z3="5.53363"
                           zFract="0.24921625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6799"
                           xFract="0.63938556"
                           y3="0.6487"
                           yFract="0.14463381"
                           z3="5.48275"
                           zFract="0.24680762"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95069"
                           xFract="0.64022286"
                           y3="2.85326"
                           yFract="0.63616135"
                           z3="5.71465"
                           zFract="0.25039287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31204"
                           xFract="0.29590547"
                           y3="1.36031"
                           yFract="0.303294"
                           z3="7.59371"
                           zFract="0.34909703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58313"
                           xFract="0.29721059"
                           y3="3.56118"
                           yFract="0.79399882"
                           z3="7.8906"
                           zFract="0.35575183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90468"
                           xFract="0.80155619"
                           y3="1.32053"
                           yFract="0.29442468"
                           z3="7.8245"
                           zFract="0.35256403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17593"
                           xFract="0.79830649"
                           y3="3.56269"
                           yFract="0.79433549"
                           z3="7.82371"
                           zFract="0.34511392"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65828"
                           xFract="0.48501078"
                           y3="2.00105"
                           yFract="0.44615306"
                           z3="9.7728"
                           zFract="0.44688553"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.2503"
                           xFract="-0.14578122"
                           y3="3.48904"
                           yFract="0.77791453"
                           z3="12.4614"
                           zFract="0.57811507"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18013"
                           xFract="-0.04885937"
                           y3="4.23494"
                           yFract="0.94422"
                           z3="8.51559"
                           zFract="0.38814297"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.30024"
                           xFract="0.46077284"
                           y3="-0.14469"
                           yFract="-0.03226001"
                           z3="8.33109"
                           zFract="0.38641176"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.32331"
                           xFract="0.12301135"
                           y3="2.93666"
                           yFract="0.65475617"
                           z3="12.04798"
                           zFract="0.55644884"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08536"
                           xFract="0.13902835"
                           y3="0.63751"
                           yFract="0.14213889"
                           z3="5.41372"
                           zFract="0.25105815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39104"
                           xFract="0.14337677"
                           y3="2.87119"
                           yFract="0.64015901"
                           z3="5.53369"
                           zFract="0.24921664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67964"
                           xFract="0.63914093"
                           y3="0.65045"
                           yFract="0.14502399"
                           z3="5.48294"
                           zFract="0.24681441"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95148"
                           xFract="0.6404078"
                           y3="2.85297"
                           yFract="0.63609669"
                           z3="5.71379"
                           zFract="0.25035053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3116"
                           xFract="0.29598922"
                           y3="1.35879"
                           yFract="0.3029551"
                           z3="7.59823"
                           zFract="0.34931395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58264"
                           xFract="0.29721804"
                           y3="3.56026"
                           yFract="0.7937937"
                           z3="7.88745"
                           zFract="0.35560626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90457"
                           xFract="0.80138833"
                           y3="1.32185"
                           yFract="0.29471898"
                           z3="7.82188"
                           zFract="0.35243861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17517"
                           xFract="0.79820287"
                           y3="3.5623"
                           yFract="0.79424854"
                           z3="7.82375"
                           zFract="0.34511865"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65154"
                           xFract="0.48369108"
                           y3="2.0012"
                           yFract="0.4461865"
                           z3="9.76984"
                           zFract="0.44676517"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.24676"
                           xFract="-0.14654557"
                           y3="3.48976"
                           yFract="0.77807506"
                           z3="12.46065"
                           zFract="0.57808872"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18173"
                           xFract="-0.04872219"
                           y3="4.23649"
                           yFract="0.94456559"
                           z3="8.51543"
                           zFract="0.38812822"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29995"
                           xFract="0.46114659"
                           y3="-0.14856"
                           yFract="-0.03312286"
                           z3="8.33054"
                           zFract="0.38639313"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.31894"
                           xFract="0.1217589"
                           y3="2.94033"
                           yFract="0.65557443"
                           z3="12.04939"
                           zFract="0.5565218"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08543"
                           xFract="0.13901967"
                           y3="0.63771"
                           yFract="0.14218349"
                           z3="5.41265"
                           zFract="0.25100716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39149"
                           xFract="0.143456"
                           y3="2.87126"
                           yFract="0.64017462"
                           z3="5.53371"
                           zFract="0.24921617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67951"
                           xFract="0.63900141"
                           y3="0.65148"
                           yFract="0.14525364"
                           z3="5.48299"
                           zFract="0.24681542"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95212"
                           xFract="0.64054152"
                           y3="2.85288"
                           yFract="0.63607663"
                           z3="5.71321"
                           zFract="0.25032149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31118"
                           xFract="0.29602464"
                           y3="1.35774"
                           yFract="0.302721"
                           z3="7.60117"
                           zFract="0.34945554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5824"
                           xFract="0.29724938"
                           y3="3.55956"
                           yFract="0.79363763"
                           z3="7.88533"
                           zFract="0.35550816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90435"
                           xFract="0.80123029"
                           y3="1.32289"
                           yFract="0.29495086"
                           z3="7.82009"
                           zFract="0.35235311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17438"
                           xFract="0.79807235"
                           y3="3.5621"
                           yFract="0.79420395"
                           z3="7.82378"
                           zFract="0.34512268"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.64702"
                           xFract="0.48282168"
                           y3="2.00116"
                           yFract="0.44617758"
                           z3="9.76782"
                           zFract="0.44668303"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.24325"
                           xFract="-0.14733411"
                           y3="3.49075"
                           yFract="0.77829579"
                           z3="12.46054"
                           zFract="0.57809201"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18282"
                           xFract="-0.04861364"
                           y3="4.23741"
                           yFract="0.94477071"
                           z3="8.51519"
                           zFract="0.38811223"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29981"
                           xFract="0.46141606"
                           y3="-0.15123"
                           yFract="-0.03371816"
                           z3="8.33015"
                           zFract="0.3863796"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.31709"
                           xFract="0.12119467"
                           y3="2.94219"
                           yFract="0.65598914"
                           z3="12.04975"
                           zFract="0.556541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08564"
                           xFract="0.1389903"
                           y3="0.63834"
                           yFract="0.14232395"
                           z3="5.40945"
                           zFract="0.25085463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39286"
                           xFract="0.14369975"
                           y3="2.87145"
                           yFract="0.64021698"
                           z3="5.53378"
                           zFract="0.2492152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67911"
                           xFract="0.63857867"
                           y3="0.65459"
                           yFract="0.14594704"
                           z3="5.48312"
                           zFract="0.24681751"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95402"
                           xFract="0.64093994"
                           y3="2.8526"
                           yFract="0.6360142"
                           z3="5.71145"
                           zFract="0.25023349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30992"
                           xFract="0.296132"
                           y3="1.35458"
                           yFract="0.30201645"
                           z3="7.60997"
                           zFract="0.34987937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58167"
                           xFract="0.29734037"
                           y3="3.55747"
                           yFract="0.79317164"
                           z3="7.87898"
                           zFract="0.35521436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9037"
                           xFract="0.80075811"
                           y3="1.32601"
                           yFract="0.29564649"
                           z3="7.81473"
                           zFract="0.35209705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1720"
                           xFract="0.7976822"
                           y3="3.56147"
                           yFract="0.79406348"
                           z3="7.82387"
                           zFract="0.34513484"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.63347"
                           xFract="0.48021318"
                           y3="2.00106"
                           yFract="0.44615529"
                           z3="9.76176"
                           zFract="0.44643657"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.23272"
                           xFract="-0.14969861"
                           y3="3.49371"
                           yFract="0.77895575"
                           z3="12.46022"
                           zFract="0.57810236"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18609"
                           xFract="-0.04828577"
                           y3="4.24015"
                           yFract="0.94538162"
                           z3="8.51444"
                           zFract="0.38806285"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29938"
                           xFract="0.46222253"
                           y3="-0.15924"
                           yFract="-0.03550407"
                           z3="8.32899"
                           zFract="0.38633953"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.31153"
                           xFract="0.11950003"
                           y3="2.94777"
                           yFract="0.65723325"
                           z3="12.05083"
                           zFract="0.55659865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08568"
                           xFract="0.1389836"
                           y3="0.63847"
                           yFract="0.14235294"
                           z3="5.40878"
                           zFract="0.2508227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39315"
                           xFract="0.14375027"
                           y3="2.8715"
                           yFract="0.64022813"
                           z3="5.53379"
                           zFract="0.24921475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67902"
                           xFract="0.63848908"
                           y3="0.65524"
                           yFract="0.14609197"
                           z3="5.48315"
                           zFract="0.2468181"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95442"
                           xFract="0.64102394"
                           y3="2.85254"
                           yFract="0.63600082"
                           z3="5.71108"
                           zFract="0.25021499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30965"
                           xFract="0.2961531"
                           y3="1.35392"
                           yFract="0.30186929"
                           z3="7.61182"
                           zFract="0.34996848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58152"
                           xFract="0.29736024"
                           y3="3.55703"
                           yFract="0.79307354"
                           z3="7.87765"
                           zFract="0.35515282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90356"
                           xFract="0.80065774"
                           y3="1.32667"
                           yFract="0.29579365"
                           z3="7.8136"
                           zFract="0.35204307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17151"
                           xFract="0.7976019"
                           y3="3.56134"
                           yFract="0.7940345"
                           z3="7.82388"
                           zFract="0.34513694"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.63063"
                           xFract="0.47966745"
                           y3="2.00103"
                           yFract="0.4461486"
                           z3="9.76049"
                           zFract="0.44638494"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.23051"
                           xFract="-0.15019583"
                           y3="3.49434"
                           yFract="0.77909621"
                           z3="12.46016"
                           zFract="0.57810486"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18678"
                           xFract="-0.04821567"
                           y3="4.24072"
                           yFract="0.9455087"
                           z3="8.51428"
                           zFract="0.38805236"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29929"
                           xFract="0.46239172"
                           y3="-0.16092"
                           yFract="-0.03587864"
                           z3="8.32874"
                           zFract="0.3863308"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.31036"
                           xFract="0.11914278"
                           y3="2.94895"
                           yFract="0.65749634"
                           z3="12.05106"
                           zFract="0.5566109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08596"
                           xFract="0.13904773"
                           y3="0.63838"
                           yFract="0.14233287"
                           z3="5.40941"
                           zFract="0.25085175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39285"
                           xFract="0.14370782"
                           y3="2.87136"
                           yFract="0.64019692"
                           z3="5.53398"
                           zFract="0.24922481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67904"
                           xFract="0.6385607"
                           y3="0.65463"
                           yFract="0.14595596"
                           z3="5.48314"
                           zFract="0.24681859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95455"
                           xFract="0.64100132"
                           y3="2.85297"
                           yFract="0.63609669"
                           z3="5.71101"
                           zFract="0.25021059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30932"
                           xFract="0.29605821"
                           y3="1.3542"
                           yFract="0.30193172"
                           z3="7.61112"
                           zFract="0.34993596"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58136"
                           xFract="0.29730376"
                           y3="3.55726"
                           yFract="0.79312482"
                           z3="7.87773"
                           zFract="0.35515667"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90339"
                           xFract="0.80067375"
                           y3="1.32623"
                           yFract="0.29569554"
                           z3="7.8138"
                           zFract="0.35205373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17182"
                           xFract="0.79764185"
                           y3="3.56152"
                           yFract="0.79407463"
                           z3="7.8238"
                           zFract="0.34513197"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.63085"
                           xFract="0.4797533"
                           y3="2.00064"
                           yFract="0.44606164"
                           z3="9.76083"
                           zFract="0.44640099"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22998"
                           xFract="-0.15032829"
                           y3="3.49461"
                           yFract="0.77915641"
                           z3="12.46039"
                           zFract="0.57811678"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18659"
                           xFract="-0.04823464"
                           y3="4.24056"
                           yFract="0.94547303"
                           z3="8.51367"
                           zFract="0.38802442"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29928"
                           xFract="0.46237979"
                           y3="-0.16083"
                           yFract="-0.03585857"
                           z3="8.3289"
                           zFract="0.38633823"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.31104"
                           xFract="0.11932867"
                           y3="2.94846"
                           yFract="0.65738709"
                           z3="12.0505"
                           zFract="0.55658335"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08653"
                           xFract="0.13918014"
                           y3="0.63818"
                           yFract="0.14228828"
                           z3="5.41075"
                           zFract="0.25091362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39222"
                           xFract="0.14361712"
                           y3="2.87108"
                           yFract="0.64013449"
                           z3="5.53438"
                           zFract="0.24924595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67906"
                           xFract="0.63870672"
                           y3="0.65335"
                           yFract="0.14567057"
                           z3="5.48312"
                           zFract="0.24681972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95481"
                           xFract="0.64095051"
                           y3="2.85388"
                           yFract="0.63629959"
                           z3="5.71088"
                           zFract="0.25020219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30863"
                           xFract="0.29585817"
                           y3="1.3548"
                           yFract="0.3020655"
                           z3="7.60965"
                           zFract="0.34986764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58102"
                           xFract="0.2971825"
                           y3="3.55776"
                           yFract="0.7932363"
                           z3="7.8779"
                           zFract="0.35516483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90304"
                           xFract="0.80070715"
                           y3="1.32532"
                           yFract="0.29549265"
                           z3="7.8142"
                           zFract="0.35207512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17249"
                           xFract="0.79772917"
                           y3="3.5619"
                           yFract="0.79415935"
                           z3="7.82362"
                           zFract="0.34512092"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.63132"
                           xFract="0.47993857"
                           y3="1.99979"
                           yFract="0.44587213"
                           z3="9.76156"
                           zFract="0.44643547"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22885"
                           xFract="-0.15061116"
                           y3="3.49519"
                           yFract="0.77928573"
                           z3="12.46089"
                           zFract="0.57814265"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1862"
                           xFract="-0.04827116"
                           y3="4.24021"
                           yFract="0.945395"
                           z3="8.51237"
                           zFract="0.38796483"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29926"
                           xFract="0.46235371"
                           y3="-0.16063"
                           yFract="-0.03581398"
                           z3="8.32924"
                           zFract="0.38635398"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.31247"
                           xFract="0.11971841"
                           y3="2.94744"
                           yFract="0.65715967"
                           z3="12.04934"
                           zFract="0.55652624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08697"
                           xFract="0.13928186"
                           y3="0.63803"
                           yFract="0.14225483"
                           z3="5.41176"
                           zFract="0.25096022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3918"
                           xFract="0.14356702"
                           y3="2.8708"
                           yFract="0.64007206"
                           z3="5.53466"
                           zFract="0.24926083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67915"
                           xFract="0.63882741"
                           y3="0.65242"
                           yFract="0.14546322"
                           z3="5.48306"
                           zFract="0.24681819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95506"
                           xFract="0.6409211"
                           y3="2.85458"
                           yFract="0.63645566"
                           z3="5.7107"
                           zFract="0.25019182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30796"
                           xFract="0.29569644"
                           y3="1.35509"
                           yFract="0.30213015"
                           z3="7.6087"
                           zFract="0.34982429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58087"
                           xFract="0.29712796"
                           y3="3.55799"
                           yFract="0.79328758"
                           z3="7.87784"
                           zFract="0.35516205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90262"
                           xFract="0.80068037"
                           y3="1.32483"
                           yFract="0.2953834"
                           z3="7.81437"
                           zFract="0.35208516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17274"
                           xFract="0.79774863"
                           y3="3.56216"
                           yFract="0.79421732"
                           z3="7.82346"
                           zFract="0.34511222"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.63129"
                           xFract="0.4800194"
                           y3="1.99901"
                           yFract="0.44569822"
                           z3="9.76193"
                           zFract="0.4464543"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22913"
                           xFract="-0.1505326"
                           y3="3.49497"
                           yFract="0.77923668"
                           z3="12.46069"
                           zFract="0.57813277"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18595"
                           xFract="-0.04829284"
                           y3="4.23997"
                           yFract="0.94534148"
                           z3="8.51127"
                           zFract="0.38791409"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29923"
                           xFract="0.46235569"
                           y3="-0.1607"
                           yFract="-0.03582959"
                           z3="8.32945"
                           zFract="0.38636409"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.31184"
                           xFract="0.11958329"
                           y3="2.94756"
                           yFract="0.65718643"
                           z3="12.0489"
                           zFract="0.55650711"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08829"
                           xFract="0.13958925"
                           y3="0.63756"
                           yFract="0.14215004"
                           z3="5.4148"
                           zFract="0.25110053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39055"
                           xFract="0.14341643"
                           y3="2.86998"
                           yFract="0.63988923"
                           z3="5.53548"
                           zFract="0.24930447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6794"
                           xFract="0.63918561"
                           y3="0.64963"
                           yFract="0.14484116"
                           z3="5.4829"
                           zFract="0.24681458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95582"
                           xFract="0.64083591"
                           y3="2.85667"
                           yFract="0.63692164"
                           z3="5.71019"
                           zFract="0.25016209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30598"
                           xFract="0.2952148"
                           y3="1.35598"
                           yFract="0.30232859"
                           z3="7.60587"
                           zFract="0.34969509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58044"
                           xFract="0.29696819"
                           y3="3.55868"
                           yFract="0.79344142"
                           z3="7.87769"
                           zFract="0.35515507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90136"
                           xFract="0.80059893"
                           y3="1.32337"
                           yFract="0.29505788"
                           z3="7.81486"
                           zFract="0.35211434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1735"
                           xFract="0.79780782"
                           y3="3.56295"
                           yFract="0.79439346"
                           z3="7.82297"
                           zFract="0.3450856"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.6312"
                           xFract="0.48025966"
                           y3="1.99669"
                           yFract="0.44518095"
                           z3="9.76303"
                           zFract="0.4465103"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22998"
                           xFract="-0.1502983"
                           y3="3.49434"
                           yFract="0.77909621"
                           z3="12.46007"
                           zFract="0.57810214"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18522"
                           xFract="-0.0483529"
                           y3="4.23924"
                           yFract="0.94517872"
                           z3="8.50795"
                           zFract="0.38776088"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29915"
                           xFract="0.46236576"
                           y3="-0.16093"
                           yFract="-0.03588087"
                           z3="8.33008"
                           zFract="0.38639441"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.30996"
                           xFract="0.11917763"
                           y3="2.94794"
                           yFract="0.65727115"
                           z3="12.04759"
                           zFract="0.55645013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08847"
                           xFract="0.1396396"
                           y3="0.63742"
                           yFract="0.14211883"
                           z3="5.41561"
                           zFract="0.25113844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39054"
                           xFract="0.14345781"
                           y3="2.86959"
                           yFract="0.63980228"
                           z3="5.53546"
                           zFract="0.24930421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6798"
                           xFract="0.63931958"
                           y3="0.64912"
                           yFract="0.14472745"
                           z3="5.48263"
                           zFract="0.24680155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95589"
                           xFract="0.64081391"
                           y3="2.85699"
                           yFract="0.63699299"
                           z3="5.70996"
                           zFract="0.25015051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30523"
                           xFract="0.29508646"
                           y3="1.35583"
                           yFract="0.30229514"
                           z3="7.60525"
                           zFract="0.34966827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58084"
                           xFract="0.29707995"
                           y3="3.55837"
                           yFract="0.79337231"
                           z3="7.87765"
                           zFract="0.35515254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90051"
                           xFract="0.80040461"
                           y3="1.32364"
                           yFract="0.29511808"
                           z3="7.81492"
                           zFract="0.35211917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17281"
                           xFract="0.7976722"
                           y3="3.56297"
                           yFract="0.79439792"
                           z3="7.82271"
                           zFract="0.3450753"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.63092"
                           xFract="0.48031548"
                           y3="1.9957"
                           yFract="0.44496022"
                           z3="9.76301"
                           zFract="0.44651182"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.2294"
                           xFract="-0.15042154"
                           y3="3.49444"
                           yFract="0.77911851"
                           z3="12.46004"
                           zFract="0.57810223"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18498"
                           xFract="-0.04836375"
                           y3="4.23892"
                           yFract="0.94510738"
                           z3="8.50691"
                           zFract="0.38771307"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29909"
                           xFract="0.46237082"
                           y3="-0.16108"
                           yFract="-0.03591431"
                           z3="8.33011"
                           zFract="0.38639624"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.30957"
                           xFract="0.11910778"
                           y3="2.94789"
                           yFract="0.65726001"
                           z3="12.04663"
                           zFract="0.55640608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0890"
                           xFract="0.13978982"
                           y3="0.63699"
                           yFract="0.14202296"
                           z3="5.41804"
                           zFract="0.2512522"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39051"
                           xFract="0.14357862"
                           y3="2.86845"
                           yFract="0.63954811"
                           z3="5.53537"
                           zFract="0.24930196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68101"
                           xFract="0.63972343"
                           y3="0.64759"
                           yFract="0.14438633"
                           z3="5.48182"
                           zFract="0.24676242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95612"
                           xFract="0.64075064"
                           y3="2.85796"
                           yFract="0.63720926"
                           z3="5.70928"
                           zFract="0.25011616"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30297"
                           xFract="0.29470174"
                           y3="1.35536"
                           yFract="0.30219035"
                           z3="7.6034"
                           zFract="0.34958835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58205"
                           xFract="0.29741606"
                           y3="3.55745"
                           yFract="0.79316718"
                           z3="7.87753"
                           zFract="0.35514493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89797"
                           xFract="0.79982248"
                           y3="1.32446"
                           yFract="0.29530091"
                           z3="7.81508"
                           zFract="0.35213268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17074"
                           xFract="0.79726535"
                           y3="3.56303"
                           yFract="0.7944113"
                           z3="7.82196"
                           zFract="0.34504581"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.63007"
                           xFract="0.48048101"
                           y3="1.99273"
                           yFract="0.44429803"
                           z3="9.76294"
                           zFract="0.44651593"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22768"
                           xFract="-0.15078738"
                           y3="3.49474"
                           yFract="0.7791854"
                           z3="12.45996"
                           zFract="0.57810292"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18427"
                           xFract="-0.04839662"
                           y3="4.23798"
                           yFract="0.9448978"
                           z3="8.5038"
                           zFract="0.38757006"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29892"
                           xFract="0.46238793"
                           y3="-0.16153"
                           yFract="-0.03601464"
                           z3="8.33022"
                           zFract="0.38640267"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.3084"
                           xFract="0.11889491"
                           y3="2.94777"
                           yFract="0.65723325"
                           z3="12.04375"
                           zFract="0.55627386"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08925"
                           xFract="0.13986148"
                           y3="0.63678"
                           yFract="0.14197613"
                           z3="5.4192"
                           zFract="0.25130652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39049"
                           xFract="0.14363472"
                           y3="2.86791"
                           yFract="0.63942771"
                           z3="5.53533"
                           zFract="0.24930103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68158"
                           xFract="0.6399136"
                           y3="0.64687"
                           yFract="0.1442258"
                           z3="5.48144"
                           zFract="0.24674406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95622"
                           xFract="0.64071889"
                           y3="2.85842"
                           yFract="0.63731182"
                           z3="5.70896"
                           zFract="0.25010002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30191"
                           xFract="0.29452124"
                           y3="1.35514"
                           yFract="0.3021413"
                           z3="7.60252"
                           zFract="0.34955028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58262"
                           xFract="0.29757401"
                           y3="3.55702"
                           yFract="0.79307131"
                           z3="7.87747"
                           zFract="0.35514118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89677"
                           xFract="0.79954717"
                           y3="1.32485"
                           yFract="0.29538786"
                           z3="7.81516"
                           zFract="0.35213926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16976"
                           xFract="0.79707255"
                           y3="3.56306"
                           yFract="0.79441799"
                           z3="7.8216"
                           zFract="0.34503162"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62967"
                           xFract="0.48055916"
                           y3="1.99133"
                           yFract="0.44398589"
                           z3="9.7629"
                           zFract="0.44651754"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22687"
                           xFract="-0.15095953"
                           y3="3.49488"
                           yFract="0.77921661"
                           z3="12.45993"
                           zFract="0.57810361"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18394"
                           xFract="-0.04841044"
                           y3="4.23753"
                           yFract="0.94479746"
                           z3="8.50233"
                           zFract="0.38750245"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29884"
                           xFract="0.46239579"
                           y3="-0.16174"
                           yFract="-0.03606147"
                           z3="8.33027"
                           zFract="0.38640561"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.30785"
                           xFract="0.11879525"
                           y3="2.94771"
                           yFract="0.65721987"
                           z3="12.04239"
                           zFract="0.55621143"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08923"
                           xFract="0.13987094"
                           y3="0.63666"
                           yFract="0.14194938"
                           z3="5.41967"
                           zFract="0.25132894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39071"
                           xFract="0.14371724"
                           y3="2.86755"
                           yFract="0.63934744"
                           z3="5.5352"
                           zFract="0.24929487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68206"
                           xFract="0.64002305"
                           y3="0.64672"
                           yFract="0.14419235"
                           z3="5.48117"
                           zFract="0.2467302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95619"
                           xFract="0.64071642"
                           y3="2.85839"
                           yFract="0.63730513"
                           z3="5.70867"
                           zFract="0.25008648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30119"
                           xFract="0.2944087"
                           y3="1.3549"
                           yFract="0.30208779"
                           z3="7.60215"
                           zFract="0.34953531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58277"
                           xFract="0.29765743"
                           y3="3.55653"
                           yFract="0.79296206"
                           z3="7.87745"
                           zFract="0.35514062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89593"
                           xFract="0.79935368"
                           y3="1.32513"
                           yFract="0.29545029"
                           z3="7.81511"
                           zFract="0.35213886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16903"
                           xFract="0.79694919"
                           y3="3.5629"
                           yFract="0.79438231"
                           z3="7.8213"
                           zFract="0.34501985"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62921"
                           xFract="0.48057019"
                           y3="1.99043"
                           yFract="0.44378523"
                           z3="9.76267"
                           zFract="0.44650953"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22687"
                           xFract="-0.15093065"
                           y3="3.49462"
                           yFract="0.77915864"
                           z3="12.45965"
                           zFract="0.57809085"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18378"
                           xFract="-0.04840139"
                           y3="4.23717"
                           yFract="0.9447172"
                           z3="8.50134"
                           zFract="0.38745683"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29872"
                           xFract="0.46238481"
                           y3="-0.16185"
                           yFract="-0.03608599"
                           z3="8.33032"
                           zFract="0.3864085"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.30665"
                           xFract="0.11852438"
                           y3="2.94806"
                           yFract="0.65729791"
                           z3="12.04155"
                           zFract="0.5561747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08917"
                           xFract="0.13988933"
                           y3="0.63639"
                           yFract="0.14188918"
                           z3="5.42074"
                           zFract="0.25138002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39118"
                           xFract="0.14389695"
                           y3="2.86675"
                           yFract="0.63916907"
                           z3="5.53489"
                           zFract="0.24928023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68315"
                           xFract="0.64027154"
                           y3="0.64638"
                           yFract="0.14411655"
                           z3="5.48056"
                           zFract="0.24669886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9561"
                           xFract="0.64070679"
                           y3="2.85832"
                           yFract="0.63728953"
                           z3="5.70801"
                           zFract="0.25005574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29956"
                           xFract="0.29415355"
                           y3="1.35436"
                           yFract="0.30196739"
                           z3="7.60132"
                           zFract="0.34950179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58309"
                           xFract="0.29784147"
                           y3="3.55543"
                           yFract="0.79271681"
                           z3="7.87741"
                           zFract="0.35513965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89403"
                           xFract="0.79891416"
                           y3="1.32578"
                           yFract="0.29559521"
                           z3="7.81499"
                           zFract="0.3521376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16739"
                           xFract="0.79667211"
                           y3="3.56254"
                           yFract="0.79430205"
                           z3="7.82064"
                           zFract="0.34499406"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62817"
                           xFract="0.48059347"
                           y3="1.98841"
                           yFract="0.44333485"
                           z3="9.76216"
                           zFract="0.44649185"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22688"
                           xFract="-0.15086541"
                           y3="3.49405"
                           yFract="0.77903155"
                           z3="12.45901"
                           zFract="0.57806159"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18342"
                           xFract="-0.04837881"
                           y3="4.23634"
                           yFract="0.94453214"
                           z3="8.49912"
                           zFract="0.38735459"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29846"
                           xFract="0.46236231"
                           y3="-0.1621"
                           yFract="-0.03614173"
                           z3="8.33044"
                           zFract="0.38641532"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.30393"
                           xFract="0.11791189"
                           y3="2.94884"
                           yFract="0.65747182"
                           z3="12.03967"
                           zFract="0.5560926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08892"
                           xFract="0.13985543"
                           y3="0.63626"
                           yFract="0.1418602"
                           z3="5.42084"
                           zFract="0.25138567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39166"
                           xFract="0.14403085"
                           y3="2.86638"
                           yFract="0.63908658"
                           z3="5.53462"
                           zFract="0.24926673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68379"
                           xFract="0.64037084"
                           y3="0.6466"
                           yFract="0.1441656"
                           z3="5.48025"
                           zFract="0.24668203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95596"
                           xFract="0.64073193"
                           y3="2.85785"
                           yFract="0.63718474"
                           z3="5.70752"
                           zFract="0.25003382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29865"
                           xFract="0.29402204"
                           y3="1.35396"
                           yFract="0.30187821"
                           z3="7.60118"
                           zFract="0.34949848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58269"
                           xFract="0.29784854"
                           y3="3.55467"
                           yFract="0.79254736"
                           z3="7.8774"
                           zFract="0.3551416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89299"
                           xFract="0.79870199"
                           y3="1.32588"
                           yFract="0.29561751"
                           z3="7.81476"
                           zFract="0.35212959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16661"
                           xFract="0.7965713"
                           y3="3.56209"
                           yFract="0.79420172"
                           z3="7.82015"
                           zFract="0.34497396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.6273"
                           xFract="0.48054744"
                           y3="1.98731"
                           yFract="0.44308959"
                           z3="9.7617"
                           zFract="0.44647451"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22596"
                           xFract="-0.15104883"
                           y3="3.4941"
                           yFract="0.7790427"
                           z3="12.45894"
                           zFract="0.57806086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1833"
                           xFract="-0.04834092"
                           y3="4.23579"
                           yFract="0.94440951"
                           z3="8.49783"
                           zFract="0.38729503"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29817"
                           xFract="0.46231957"
                           y3="-0.16222"
                           yFract="-0.03616849"
                           z3="8.33056"
                           zFract="0.38642202"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.30287"
                           xFract="0.11769253"
                           y3="2.94897"
                           yFract="0.6575008"
                           z3="12.03802"
                           zFract="0.55601765"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08817"
                           xFract="0.13975486"
                           y3="0.63586"
                           yFract="0.14177101"
                           z3="5.42114"
                           zFract="0.25140265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39309"
                           xFract="0.1444317"
                           y3="2.86526"
                           yFract="0.63883687"
                           z3="5.5338"
                           zFract="0.24922581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68569"
                           xFract="0.64066486"
                           y3="0.64726"
                           yFract="0.14431275"
                           z3="5.47934"
                           zFract="0.24663254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95554"
                           xFract="0.64080955"
                           y3="2.85642"
                           yFract="0.6368659"
                           z3="5.70606"
                           zFract="0.24996859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29593"
                           xFract="0.29362946"
                           y3="1.35276"
                           yFract="0.30161066"
                           z3="7.60075"
                           zFract="0.34948806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5815"
                           xFract="0.29787059"
                           y3="3.5524"
                           yFract="0.79204124"
                           z3="7.87735"
                           zFract="0.35514647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88984"
                           xFract="0.79805636"
                           y3="1.32621"
                           yFract="0.29569109"
                           z3="7.81406"
                           zFract="0.35210512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16425"
                           xFract="0.79626719"
                           y3="3.56072"
                           yFract="0.79389626"
                           z3="7.81869"
                           zFract="0.34491422"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62466"
                           xFract="0.48040578"
                           y3="1.98399"
                           yFract="0.44234937"
                           z3="9.76031"
                           zFract="0.44642214"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22318"
                           xFract="-0.15160183"
                           y3="3.49424"
                           yFract="0.77907392"
                           z3="12.45872"
                           zFract="0.57805828"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18295"
                           xFract="-0.04822534"
                           y3="4.23414"
                           yFract="0.94404163"
                           z3="8.49397"
                           zFract="0.3871168"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29731"
                           xFract="0.46219329"
                           y3="-0.16258"
                           yFract="-0.03624875"
                           z3="8.33091"
                           zFract="0.3864416"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.29971"
                           xFract="0.11703718"
                           y3="2.94937"
                           yFract="0.65758999"
                           z3="12.03308"
                           zFract="0.55579318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08668"
                           xFract="0.13955565"
                           y3="0.63506"
                           yFract="0.14159264"
                           z3="5.42175"
                           zFract="0.25143704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39594"
                           xFract="0.14523146"
                           y3="2.86302"
                           yFract="0.63833744"
                           z3="5.53217"
                           zFract="0.24914448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68951"
                           xFract="0.64125567"
                           y3="0.64859"
                           yFract="0.14460929"
                           z3="5.47752"
                           zFract="0.24653348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95469"
                           xFract="0.64096286"
                           y3="2.85356"
                           yFract="0.63622824"
                           z3="5.70314"
                           zFract="0.24983814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29049"
                           xFract="0.29284541"
                           y3="1.35035"
                           yFract="0.30107333"
                           z3="7.59989"
                           zFract="0.34946723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57911"
                           xFract="0.29791498"
                           y3="3.54784"
                           yFract="0.79102454"
                           z3="7.87726"
                           zFract="0.35515673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88355"
                           xFract="0.79676924"
                           y3="1.32685"
                           yFract="0.29583378"
                           z3="7.81266"
                           zFract="0.35205619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15954"
                           xFract="0.7956587"
                           y3="3.5580"
                           yFract="0.79328981"
                           z3="7.81577"
                           zFract="0.34479468"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61939"
                           xFract="0.48012328"
                           y3="1.97736"
                           yFract="0.44087115"
                           z3="9.75753"
                           zFract="0.44631734"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.21762"
                           xFract="-0.15271006"
                           y3="3.49454"
                           yFract="0.7791408"
                           z3="12.45829"
                           zFract="0.57805355"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18225"
                           xFract="-0.04799305"
                           y3="4.23083"
                           yFract="0.94330364"
                           z3="8.48625"
                           zFract="0.38676035"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29558"
                           xFract="0.46193769"
                           y3="-0.16329"
                           yFract="-0.03640705"
                           z3="8.33162"
                           zFract="0.38648126"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.29337"
                           xFract="0.11572374"
                           y3="2.95016"
                           yFract="0.65776612"
                           z3="12.02321"
                           zFract="0.55534479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0875"
                           xFract="0.13966531"
                           y3="0.6355"
                           yFract="0.14169075"
                           z3="5.42142"
                           zFract="0.25141838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39438"
                           xFract="0.14479437"
                           y3="2.86424"
                           yFract="0.63860945"
                           z3="5.53306"
                           zFract="0.2491889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68742"
                           xFract="0.64093269"
                           y3="0.64786"
                           yFract="0.14444653"
                           z3="5.47852"
                           zFract="0.24658788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95516"
                           xFract="0.64088046"
                           y3="2.85512"
                           yFract="0.63657606"
                           z3="5.70474"
                           zFract="0.24990962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29347"
                           xFract="0.29327493"
                           y3="1.35167"
                           yFract="0.30136763"
                           z3="7.60036"
                           zFract="0.34947859"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58042"
                           xFract="0.29789058"
                           y3="3.55034"
                           yFract="0.79158194"
                           z3="7.87731"
                           zFract="0.35515114"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8870"
                           xFract="0.79747509"
                           y3="1.3265"
                           yFract="0.29575574"
                           z3="7.81343"
                           zFract="0.35208313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16212"
                           xFract="0.79599201"
                           y3="3.55949"
                           yFract="0.79362202"
                           z3="7.81737"
                           zFract="0.34486018"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62228"
                           xFract="0.48027773"
                           y3="1.9810"
                           yFract="0.44168272"
                           z3="9.75905"
                           zFract="0.44637459"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.22066"
                           xFract="-0.15210457"
                           y3="3.49438"
                           yFract="0.77910513"
                           z3="12.45853"
                           zFract="0.57805636"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18264"
                           xFract="-0.04811867"
                           y3="4.23264"
                           yFract="0.94370719"
                           z3="8.49048"
                           zFract="0.38695564"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29653"
                           xFract="0.46207803"
                           y3="-0.1629"
                           yFract="-0.0363201"
                           z3="8.33123"
                           zFract="0.38645948"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.29684"
                           xFract="0.11644235"
                           y3="2.94973"
                           yFract="0.65767025"
                           z3="12.02862"
                           zFract="0.55559057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08742"
                           xFract="0.13969538"
                           y3="0.63509"
                           yFract="0.14159933"
                           z3="5.42067"
                           zFract="0.25138394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39478"
                           xFract="0.14490502"
                           y3="2.86394"
                           yFract="0.63854256"
                           z3="5.53285"
                           zFract="0.24917835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68763"
                           xFract="0.64095996"
                           y3="0.64798"
                           yFract="0.14447328"
                           z3="5.47838"
                           zFract="0.24658047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95533"
                           xFract="0.6410044"
                           y3="2.8543"
                           yFract="0.63639323"
                           z3="5.70391"
                           zFract="0.24987136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29167"
                           xFract="0.29302689"
                           y3="1.35077"
                           yFract="0.30116697"
                           z3="7.60051"
                           zFract="0.34949236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57891"
                           xFract="0.29770417"
                           y3="3.54939"
                           yFract="0.79137013"
                           z3="7.87697"
                           zFract="0.35514105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88551"
                           xFract="0.79731365"
                           y3="1.32536"
                           yFract="0.29550157"
                           z3="7.8124"
                           zFract="0.35204076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1613"
                           xFract="0.79595121"
                           y3="3.55843"
                           yFract="0.79338568"
                           z3="7.8160"
                           zFract="0.34479972"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61995"
                           xFract="0.48001386"
                           y3="1.97932"
                           yFract="0.44130815"
                           z3="9.75857"
                           zFract="0.44636149"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.21933"
                           xFract="-0.15231172"
                           y3="3.49393"
                           yFract="0.7790048"
                           z3="12.45798"
                           zFract="0.57803501"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18212"
                           xFract="-0.04811481"
                           y3="4.2317"
                           yFract="0.94349761"
                           z3="8.48834"
                           zFract="0.38685782"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29541"
                           xFract="0.46194147"
                           y3="-0.16362"
                           yFract="-0.03648063"
                           z3="8.33129"
                           zFract="0.38646674"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.29346"
                           xFract="0.11569893"
                           y3="2.95054"
                           yFract="0.65785085"
                           z3="12.02529"
                           zFract="0.55544196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08725"
                           xFract="0.13976025"
                           y3="0.63421"
                           yFract="0.14140313"
                           z3="5.41907"
                           zFract="0.25131046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39565"
                           xFract="0.14514541"
                           y3="2.86329"
                           yFract="0.63839763"
                           z3="5.53241"
                           zFract="0.24915618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68808"
                           xFract="0.64101697"
                           y3="0.64825"
                           yFract="0.14453348"
                           z3="5.47809"
                           zFract="0.24656505"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9557"
                           xFract="0.64127251"
                           y3="2.85253"
                           yFract="0.63599859"
                           z3="5.70211"
                           zFract="0.24978838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2878"
                           xFract="0.29249306"
                           y3="1.34884"
                           yFract="0.30073666"
                           z3="7.60081"
                           zFract="0.34952089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57569"
                           xFract="0.29730599"
                           y3="3.54737"
                           yFract="0.79091975"
                           z3="7.87623"
                           zFract="0.35511882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88232"
                           xFract="0.79696792"
                           y3="1.32292"
                           yFract="0.29495755"
                           z3="7.8102"
                           zFract="0.35195032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15954"
                           xFract="0.79586417"
                           y3="3.55615"
                           yFract="0.79287734"
                           z3="7.81307"
                           zFract="0.34467046"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61495"
                           xFract="0.47944593"
                           y3="1.97573"
                           yFract="0.44050772"
                           z3="9.75753"
                           zFract="0.44633287"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.21648"
                           xFract="-0.1527572"
                           y3="3.49298"
                           yFract="0.77879299"
                           z3="12.4568"
                           zFract="0.57798919"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1810"
                           xFract="-0.04810699"
                           y3="4.22968"
                           yFract="0.94304723"
                           z3="8.48376"
                           zFract="0.38664848"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2930"
                           xFract="0.46164769"
                           y3="-0.16517"
                           yFract="-0.03682622"
                           z3="8.3314"
                           zFract="0.38648147"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.28621"
                           xFract="0.11410294"
                           y3="2.95229"
                           yFract="0.65824103"
                           z3="12.01815"
                           zFract="0.55512331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08731"
                           xFract="0.13979739"
                           y3="0.63398"
                           yFract="0.14135185"
                           z3="5.4186"
                           zFract="0.25128851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39572"
                           xFract="0.14516783"
                           y3="2.86321"
                           yFract="0.6383798"
                           z3="5.53237"
                           zFract="0.24915422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68796"
                           xFract="0.64099932"
                           y3="0.6482"
                           yFract="0.14452233"
                           z3="5.4781"
                           zFract="0.24656595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95584"
                           xFract="0.64133512"
                           y3="2.85221"
                           yFract="0.63592724"
                           z3="5.70177"
                           zFract="0.24977248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28699"
                           xFract="0.29239088"
                           y3="1.34835"
                           yFract="0.30062741"
                           z3="7.60093"
                           zFract="0.34952971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57505"
                           xFract="0.29722669"
                           y3="3.54697"
                           yFract="0.79083057"
                           z3="7.87599"
                           zFract="0.35511002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88168"
                           xFract="0.7969186"
                           y3="1.32225"
                           yFract="0.29480817"
                           z3="7.8096"
                           zFract="0.35192499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15912"
                           xFract="0.79583961"
                           y3="3.55564"
                           yFract="0.79276363"
                           z3="7.8124"
                           zFract="0.34464093"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61372"
                           xFract="0.47928921"
                           y3="1.9750"
                           yFract="0.44034496"
                           z3="9.7573"
                           zFract="0.4463268"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.21526"
                           xFract="-0.15299195"
                           y3="3.49297"
                           yFract="0.77879076"
                           z3="12.45672"
                           zFract="0.57798895"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18061"
                           xFract="-0.04813685"
                           y3="4.22927"
                           yFract="0.94295582"
                           z3="8.48288"
                           zFract="0.38660879"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29236"
                           xFract="0.46158171"
                           y3="-0.16569"
                           yFract="-0.03694216"
                           z3="8.33133"
                           zFract="0.38648089"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.28497"
                           xFract="0.11384433"
                           y3="2.95246"
                           yFract="0.65827893"
                           z3="12.01625"
                           zFract="0.55503702"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08751"
                           xFract="0.1399138"
                           y3="0.63328"
                           yFract="0.14119578"
                           z3="5.41719"
                           zFract="0.25122262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39591"
                           xFract="0.14523455"
                           y3="2.86294"
                           yFract="0.6383196"
                           z3="5.53224"
                           zFract="0.249148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68761"
                           xFract="0.64094832"
                           y3="0.64805"
                           yFract="0.14448889"
                           z3="5.47812"
                           zFract="0.24656816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95626"
                           xFract="0.64152294"
                           y3="2.85125"
                           yFract="0.6357132"
                           z3="5.70072"
                           zFract="0.24972336"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28454"
                           xFract="0.29208049"
                           y3="1.34688"
                           yFract="0.30029966"
                           z3="7.60127"
                           zFract="0.34955526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57316"
                           xFract="0.29699457"
                           y3="3.54577"
                           yFract="0.79056302"
                           z3="7.87528"
                           zFract="0.355084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87974"
                           xFract="0.79676789"
                           y3="1.32023"
                           yFract="0.29435779"
                           z3="7.8078"
                           zFract="0.35184909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15784"
                           xFract="0.79576319"
                           y3="3.5541"
                           yFract="0.79242027"
                           z3="7.81039"
                           zFract="0.34455243"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61004"
                           xFract="0.4788221"
                           y3="1.9728"
                           yFract="0.43985445"
                           z3="9.75661"
                           zFract="0.44630856"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.21159"
                           xFract="-0.15369924"
                           y3="3.49295"
                           yFract="0.7787863"
                           z3="12.45647"
                           zFract="0.57798779"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17943"
                           xFract="-0.04822726"
                           y3="4.22803"
                           yFract="0.94267935"
                           z3="8.48026"
                           zFract="0.38649074"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29045"
                           xFract="0.4613846"
                           y3="-0.16724"
                           yFract="-0.03728774"
                           z3="8.33113"
                           zFract="0.38647956"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.28124"
                           xFract="0.11306657"
                           y3="2.95297"
                           yFract="0.65839264"
                           z3="12.01053"
                           zFract="0.55477724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0879"
                           xFract="0.14014469"
                           y3="0.63188"
                           yFract="0.14088363"
                           z3="5.41436"
                           zFract="0.2510904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39629"
                           xFract="0.14536577"
                           y3="2.86242"
                           yFract="0.63820366"
                           z3="5.5320"
                           zFract="0.24913645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68689"
                           xFract="0.64084133"
                           y3="0.64776"
                           yFract="0.14442423"
                           z3="5.47816"
                           zFract="0.2465726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95709"
                           xFract="0.64189775"
                           y3="2.84932"
                           yFract="0.63528289"
                           z3="5.69863"
                           zFract="0.24962565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27964"
                           xFract="0.29146081"
                           y3="1.34393"
                           yFract="0.29964193"
                           z3="7.60196"
                           zFract="0.34960686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56937"
                           xFract="0.29652951"
                           y3="3.54336"
                           yFract="0.79002568"
                           z3="7.87385"
                           zFract="0.35503154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87588"
                           xFract="0.79647144"
                           y3="1.31618"
                           yFract="0.2934548"
                           z3="7.8042"
                           zFract="0.35169726"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15529"
                           xFract="0.79561338"
                           y3="3.55101"
                           yFract="0.79173132"
                           z3="7.80637"
                           zFract="0.34437541"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60267"
                           xFract="0.47788482"
                           y3="1.96841"
                           yFract="0.43887566"
                           z3="9.75523"
                           zFract="0.44627209"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.20426"
                           xFract="-0.1551119"
                           y3="3.49291"
                           yFract="0.77877738"
                           z3="12.45598"
                           zFract="0.5779859"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17706"
                           xFract="-0.04841113"
                           y3="4.22556"
                           yFract="0.94212864"
                           z3="8.47501"
                           zFract="0.38625417"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.28662"
                           xFract="0.46098956"
                           y3="-0.17035"
                           yFract="-0.03798115"
                           z3="8.33071"
                           zFract="0.386476"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.27378"
                           xFract="0.11151105"
                           y3="2.95399"
                           yFract="0.65862006"
                           z3="11.9991"
                           zFract="0.55425814"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08829"
                           xFract="0.14029672"
                           y3="0.63119"
                           yFract="0.14072979"
                           z3="5.41317"
                           zFract="0.25103432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39613"
                           xFract="0.14535816"
                           y3="2.86221"
                           yFract="0.63815684"
                           z3="5.5320"
                           zFract="0.24913727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68606"
                           xFract="0.64072862"
                           y3="0.64733"
                           yFract="0.14432836"
                           z3="5.47826"
                           zFract="0.24658043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9574"
                           xFract="0.64201654"
                           y3="2.84879"
                           yFract="0.63516472"
                           z3="5.69798"
                           zFract="0.24959499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27792"
                           xFract="0.29127489"
                           y3="1.34261"
                           yFract="0.29934762"
                           z3="7.6023"
                           zFract="0.34963006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56854"
                           xFract="0.29649677"
                           y3="3.54221"
                           yFract="0.78976928"
                           z3="7.87299"
                           zFract="0.35499531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87446"
                           xFract="0.7963635"
                           y3="1.31468"
                           yFract="0.29312036"
                           z3="7.80249"
                           zFract="0.35162323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15377"
                           xFract="0.79546168"
                           y3="3.54973"
                           yFract="0.79144594"
                           z3="7.80498"
                           zFract="0.34431639"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59935"
                           xFract="0.47742733"
                           y3="1.96675"
                           yFract="0.43850555"
                           z3="9.75444"
                           zFract="0.44624719"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.20175"
                           xFract="-0.15554163"
                           y3="3.49241"
                           yFract="0.7786659"
                           z3="12.45532"
                           zFract="0.57796286"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17553"
                           xFract="-0.04860808"
                           y3="4.22467"
                           yFract="0.9419302"
                           z3="8.47351"
                           zFract="0.38618934"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.28489"
                           xFract="0.460865"
                           y3="-0.17224"
                           yFract="-0.03840254"
                           z3="8.33018"
                           zFract="0.38645916"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.26964"
                           xFract="0.11061405"
                           y3="2.95486"
                           yFract="0.65881403"
                           z3="11.99445"
                           zFract="0.55404939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08944"
                           xFract="0.14074784"
                           y3="0.62913"
                           yFract="0.14027049"
                           z3="5.4096"
                           zFract="0.25086612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39565"
                           xFract="0.14533422"
                           y3="2.86159"
                           yFract="0.6380186"
                           z3="5.53199"
                           zFract="0.24913921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68357"
                           xFract="0.64038828"
                           y3="0.64606"
                           yFract="0.1440452"
                           z3="5.47857"
                           zFract="0.24660435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9583"
                           xFract="0.64236602"
                           y3="2.84721"
                           yFract="0.63481245"
                           z3="5.69601"
                           zFract="0.24950215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27277"
                           xFract="0.29071794"
                           y3="1.33866"
                           yFract="0.29846693"
                           z3="7.6033"
                           zFract="0.34969867"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56605"
                           xFract="0.29639966"
                           y3="3.53875"
                           yFract="0.78899784"
                           z3="7.87041"
                           zFract="0.35488663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8702"
                           xFract="0.79603859"
                           y3="1.31019"
                           yFract="0.29211927"
                           z3="7.79738"
                           zFract="0.35140209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14921"
                           xFract="0.79500547"
                           y3="3.5459"
                           yFract="0.790592"
                           z3="7.80079"
                           zFract="0.34413839"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58938"
                           xFract="0.47605071"
                           y3="1.96179"
                           yFract="0.43739967"
                           z3="9.75205"
                           zFract="0.44617156"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.19421"
                           xFract="-0.15683496"
                           y3="3.49093"
                           yFract="0.77833592"
                           z3="12.45334"
                           zFract="0.57789373"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17093"
                           xFract="-0.04919974"
                           y3="4.22199"
                           yFract="0.94133267"
                           z3="8.46899"
                           zFract="0.38599398"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2797"
                           xFract="0.46049135"
                           y3="-0.17791"
                           yFract="-0.03966672"
                           z3="8.32859"
                           zFract="0.38640863"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.2572"
                           xFract="0.10791916"
                           y3="2.95747"
                           yFract="0.65939596"
                           z3="11.98051"
                           zFract="0.55342366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09175"
                           xFract="0.141652"
                           y3="0.62501"
                           yFract="0.1393519"
                           z3="5.40247"
                           zFract="0.25053015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39469"
                           xFract="0.14528745"
                           y3="2.86034"
                           yFract="0.6377399"
                           z3="5.53197"
                           zFract="0.24914313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67858"
                           xFract="0.63970789"
                           y3="0.6435"
                           yFract="0.14347442"
                           z3="5.4792"
                           zFract="0.24665273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9601"
                           xFract="0.64306719"
                           y3="2.84403"
                           yFract="0.63410344"
                           z3="5.69208"
                           zFract="0.24931697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26247"
                           xFract="0.28960293"
                           y3="1.33077"
                           yFract="0.29670778"
                           z3="7.60531"
                           zFract="0.34983633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56107"
                           xFract="0.29620432"
                           y3="3.53184"
                           yFract="0.78745719"
                           z3="7.86525"
                           zFract="0.35466924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86168"
                           xFract="0.79538877"
                           y3="1.30121"
                           yFract="0.2901171"
                           z3="7.78716"
                           zFract="0.3509598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14009"
                           xFract="0.79409304"
                           y3="3.53824"
                           yFract="0.78888413"
                           z3="7.7924"
                           zFract="0.34378191"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.56945"
                           xFract="0.47329829"
                           y3="1.95188"
                           yFract="0.43519014"
                           z3="9.74729"
                           zFract="0.44602119"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.17912"
                           xFract="-0.15942355"
                           y3="3.48797"
                           yFract="0.77767596"
                           z3="12.44938"
                           zFract="0.57775551"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16172"
                           xFract="-0.0503839"
                           y3="4.21662"
                           yFract="0.94013538"
                           z3="8.45996"
                           zFract="0.38560376"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26933"
                           xFract="0.45974375"
                           y3="-0.18923"
                           yFract="-0.04219062"
                           z3="8.32541"
                           zFract="0.38630753"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.23233"
                           xFract="0.10253132"
                           y3="2.96269"
                           yFract="0.66055981"
                           z3="11.95261"
                           zFract="0.55217123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09223"
                           xFract="0.14192028"
                           y3="0.62343"
                           yFract="0.13899963"
                           z3="5.40083"
                           zFract="0.25045408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39395"
                           xFract="0.14526988"
                           y3="2.85921"
                           yFract="0.63748796"
                           z3="5.53199"
                           zFract="0.2491481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67659"
                           xFract="0.63944422"
                           y3="0.64241"
                           yFract="0.1432314"
                           z3="5.47892"
                           zFract="0.24664709"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95944"
                           xFract="0.6430873"
                           y3="2.8427"
                           yFract="0.6338069"
                           z3="5.69051"
                           zFract="0.24924707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25953"
                           xFract="0.28934552"
                           y3="1.32797"
                           yFract="0.29608349"
                           z3="7.60625"
                           zFract="0.34989381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5589"
                           xFract="0.29618906"
                           y3="3.5282"
                           yFract="0.78664562"
                           z3="7.86258"
                           zFract="0.35455569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85848"
                           xFract="0.79505888"
                           y3="1.29861"
                           yFract="0.2895374"
                           z3="7.78315"
                           zFract="0.35078431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13576"
                           xFract="0.79358245"
                           y3="3.5353"
                           yFract="0.78822863"
                           z3="7.79139"
                           zFract="0.3437517"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.56093"
                           xFract="0.47203873"
                           y3="1.94839"
                           yFract="0.43441201"
                           z3="9.74382"
                           zFract="0.44588799"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.1709"
                           xFract="-0.16096051"
                           y3="3.4875"
                           yFract="0.77757117"
                           z3="12.44815"
                           zFract="0.57772202"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15726"
                           xFract="-0.05099737"
                           y3="4.21438"
                           yFract="0.93963595"
                           z3="8.45779"
                           zFract="0.38551806"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26565"
                           xFract="0.45967313"
                           y3="-0.1950"
                           yFract="-0.0434771"
                           z3="8.32369"
                           zFract="0.38624669"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.22344"
                           xFract="0.10066602"
                           y3="2.96401"
                           yFract="0.66085411"
                           z3="11.94011"
                           zFract="0.55160531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09268"
                           xFract="0.14216943"
                           y3="0.62197"
                           yFract="0.1386741"
                           z3="5.39932"
                           zFract="0.25038403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39327"
                           xFract="0.14525504"
                           y3="2.85816"
                           yFract="0.63725385"
                           z3="5.53201"
                           zFract="0.24915275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67477"
                           xFract="0.63920342"
                           y3="0.64141"
                           yFract="0.14300844"
                           z3="5.47865"
                           zFract="0.24664129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95882"
                           xFract="0.64310294"
                           y3="2.84148"
                           yFract="0.63353489"
                           z3="5.68907"
                           zFract="0.249183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25684"
                           xFract="0.28911089"
                           y3="1.3254"
                           yFract="0.29551049"
                           z3="7.60712"
                           zFract="0.34994689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55691"
                           xFract="0.29617639"
                           y3="3.52485"
                           yFract="0.78589871"
                           z3="7.86012"
                           zFract="0.35445104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85554"
                           xFract="0.79475704"
                           y3="1.29621"
                           yFract="0.2890023"
                           z3="7.77947"
                           zFract="0.35062329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13178"
                           xFract="0.79311287"
                           y3="3.5326"
                           yFract="0.78762664"
                           z3="7.79046"
                           zFract="0.34372384"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5531"
                           xFract="0.47088037"
                           y3="1.94519"
                           yFract="0.43369854"
                           z3="9.74064"
                           zFract="0.44576599"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.16334"
                           xFract="-0.16237433"
                           y3="3.48707"
                           yFract="0.7774753"
                           z3="12.44701"
                           zFract="0.5776908"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15315"
                           xFract="-0.05156316"
                           y3="4.21232"
                           yFract="0.93917666"
                           z3="8.4558"
                           zFract="0.38543953"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26227"
                           xFract="0.45960942"
                           y3="-0.20031"
                           yFract="-0.04466101"
                           z3="8.32211"
                           zFract="0.38619081"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.21527"
                           xFract="0.09895214"
                           y3="2.96522"
                           yFract="0.66112389"
                           z3="11.92861"
                           zFract="0.55108464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09254"
                           xFract="0.14226564"
                           y3="0.62086"
                           yFract="0.13842662"
                           z3="5.39888"
                           zFract="0.25036554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39232"
                           xFract="0.14521242"
                           y3="2.85689"
                           yFract="0.63697069"
                           z3="5.53205"
                           zFract="0.2491595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67343"
                           xFract="0.63904987"
                           y3="0.64046"
                           yFract="0.14279663"
                           z3="5.47806"
                           zFract="0.24661892"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95743"
                           xFract="0.6429697"
                           y3="2.84026"
                           yFract="0.63326288"
                           z3="5.68777"
                           zFract="0.24912775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25494"
                           xFract="0.28898346"
                           y3="1.32324"
                           yFract="0.2950289"
                           z3="7.60795"
                           zFract="0.34999511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55437"
                           xFract="0.29602519"
                           y3="3.52179"
                           yFract="0.78521645"
                           z3="7.85763"
                           zFract="0.35434608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85323"
                           xFract="0.79451591"
                           y3="1.29436"
                           yFract="0.28858983"
                           z3="7.77643"
                           zFract="0.35048971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12841"
                           xFract="0.79271235"
                           y3="3.53034"
                           yFract="0.78712275"
                           z3="7.79093"
                           zFract="0.3437595"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.54601"
                           xFract="0.46980065"
                           y3="1.94257"
                           yFract="0.43311439"
                           z3="9.73712"
                           zFract="0.44562486"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.15812"
                           xFract="-0.16323579"
                           y3="3.48574"
                           yFract="0.77717876"
                           z3="12.44496"
                           zFract="0.57761143"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14949"
                           xFract="-0.05206417"
                           y3="4.21046"
                           yFract="0.93876195"
                           z3="8.45472"
                           zFract="0.38540227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2596"
                           xFract="0.45965854"
                           y3="-0.2054"
                           yFract="-0.04579588"
                           z3="8.32065"
                           zFract="0.38613818"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.20603"
                           xFract="0.09694921"
                           y3="2.96717"
                           yFract="0.66155867"
                           z3="11.91908"
                           zFract="0.55065871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0922"
                           xFract="0.14249534"
                           y3="0.6182"
                           yFract="0.13783355"
                           z3="5.39783"
                           zFract="0.25032146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39006"
                           xFract="0.14511313"
                           y3="2.85385"
                           yFract="0.6362929"
                           z3="5.53215"
                           zFract="0.24917582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67025"
                           xFract="0.63868498"
                           y3="0.63821"
                           yFract="0.14229497"
                           z3="5.47666"
                           zFract="0.24656584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95411"
                           xFract="0.64264882"
                           y3="2.83737"
                           yFract="0.63261853"
                           z3="5.68468"
                           zFract="0.24899647"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25044"
                           xFract="0.28868434"
                           y3="1.3181"
                           yFract="0.29388288"
                           z3="7.60993"
                           zFract="0.35011004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54834"
                           xFract="0.29566906"
                           y3="3.5145"
                           yFract="0.78359107"
                           z3="7.85172"
                           zFract="0.354097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84772"
                           xFract="0.79394156"
                           y3="1.28994"
                           yFract="0.28760435"
                           z3="7.76918"
                           zFract="0.35017116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1204"
                           xFract="0.7917613"
                           y3="3.52496"
                           yFract="0.78592323"
                           z3="7.79202"
                           zFract="0.34384299"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52915"
                           xFract="0.46723304"
                           y3="1.93634"
                           yFract="0.43172535"
                           z3="9.72874"
                           zFract="0.4452888"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.14572"
                           xFract="-0.16528322"
                           y3="3.48259"
                           yFract="0.77647644"
                           z3="12.44008"
                           zFract="0.57742238"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14076"
                           xFract="-0.05326104"
                           y3="4.20604"
                           yFract="0.93777647"
                           z3="8.45213"
                           zFract="0.38531273"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25325"
                           xFract="0.45977364"
                           y3="-0.21749"
                           yFract="-0.04849146"
                           z3="8.31717"
                           zFract="0.38601261"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.18404"
                           xFract="0.09218146"
                           y3="2.97182"
                           yFract="0.66259543"
                           z3="11.89642"
                           zFract="0.54964599"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0921"
                           xFract="0.14256152"
                           y3="0.61743"
                           yFract="0.13766187"
                           z3="5.39752"
                           zFract="0.25030841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3894"
                           xFract="0.14508327"
                           y3="2.85297"
                           yFract="0.63609669"
                           z3="5.53218"
                           zFract="0.2491806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66932"
                           xFract="0.63857848"
                           y3="0.63755"
                           yFract="0.14214781"
                           z3="5.47626"
                           zFract="0.24655077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95315"
                           xFract="0.64255652"
                           y3="2.83653"
                           yFract="0.63243124"
                           z3="5.68378"
                           zFract="0.24895821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24913"
                           xFract="0.28859767"
                           y3="1.3166"
                           yFract="0.29354844"
                           z3="7.6105"
                           zFract="0.3501432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54658"
                           xFract="0.29556425"
                           y3="3.51238"
                           yFract="0.7831184"
                           z3="7.8500"
                           zFract="0.35402452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84612"
                           xFract="0.7937744"
                           y3="1.28866"
                           yFract="0.28731896"
                           z3="7.76707"
                           zFract="0.35007843"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11807"
                           xFract="0.79148521"
                           y3="3.52339"
                           yFract="0.78557318"
                           z3="7.79234"
                           zFract="0.34386743"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52425"
                           xFract="0.46648675"
                           y3="1.93453"
                           yFract="0.43132179"
                           z3="9.7263"
                           zFract="0.44519092"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.14211"
                           xFract="-0.16587897"
                           y3="3.48167"
                           yFract="0.77627131"
                           z3="12.43866"
                           zFract="0.57736738"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13822"
                           xFract="-0.05360994"
                           y3="4.20476"
                           yFract="0.93749108"
                           z3="8.45138"
                           zFract="0.38528683"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25141"
                           xFract="0.45980885"
                           y3="-0.22101"
                           yFract="-0.04927627"
                           z3="8.31616"
                           zFract="0.38597618"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.17764"
                           xFract="0.09079422"
                           y3="2.97317"
                           yFract="0.66289642"
                           z3="11.88983"
                           zFract="0.54935149"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09073"
                           xFract="0.14239551"
                           y3="0.61654"
                           yFract="0.13746343"
                           z3="5.39849"
                           zFract="0.25035959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38722"
                           xFract="0.14486283"
                           y3="2.85116"
                           yFract="0.63569314"
                           z3="5.53229"
                           zFract="0.2491951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66859"
                           xFract="0.63861838"
                           y3="0.63592"
                           yFract="0.14178439"
                           z3="5.47525"
                           zFract="0.24650798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95074"
                           xFract="0.64225275"
                           y3="2.83507"
                           yFract="0.63210572"
                           z3="5.68253"
                           zFract="0.24890866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24682"
                           xFract="0.28849426"
                           y3="1.31351"
                           yFract="0.2928595"
                           z3="7.61148"
                           zFract="0.35020123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54133"
                           xFract="0.29479916"
                           y3="3.51013"
                           yFract="0.78261674"
                           z3="7.84679"
                           zFract="0.35389208"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84419"
                           xFract="0.79370003"
                           y3="1.28597"
                           yFract="0.2867192"
                           z3="7.76424"
                           zFract="0.34995506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11567"
                           xFract="0.79133108"
                           y3="3.5206"
                           yFract="0.78495113"
                           z3="7.79347"
                           zFract="0.34393229"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51574"
                           xFract="0.46516915"
                           y3="1.93158"
                           yFract="0.43066406"
                           z3="9.72251"
                           zFract="0.4450417"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.13424"
                           xFract="-0.16730384"
                           y3="3.4808"
                           yFract="0.77607734"
                           z3="12.43683"
                           zFract="0.57730526"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13506"
                           xFract="-0.05401428"
                           y3="4.2029"
                           yFract="0.93707638"
                           z3="8.45079"
                           zFract="0.38527124"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24842"
                           xFract="0.45984386"
                           y3="-0.22653"
                           yFract="-0.05050701"
                           z3="8.31479"
                           zFract="0.38592943"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.1682"
                           xFract="0.08880594"
                           y3="2.97464"
                           yFract="0.66322417"
                           z3="11.87782"
                           zFract="0.54881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08814"
                           xFract="0.14208248"
                           y3="0.61485"
                           yFract="0.13708663"
                           z3="5.40032"
                           zFract="0.25045617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38306"
                           xFract="0.14443953"
                           y3="2.84773"
                           yFract="0.63492839"
                           z3="5.5325"
                           zFract="0.24922274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66721"
                           xFract="0.6386981"
                           y3="0.6328"
                           yFract="0.14108876"
                           z3="5.47335"
                           zFract="0.24642759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94616"
                           xFract="0.64167494"
                           y3="2.8323"
                           yFract="0.63148812"
                           z3="5.68016"
                           zFract="0.24881476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24245"
                           xFract="0.28830135"
                           y3="1.30764"
                           yFract="0.29155073"
                           z3="7.61332"
                           zFract="0.3503104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53136"
                           xFract="0.2933448"
                           y3="3.50587"
                           yFract="0.78166693"
                           z3="7.8407"
                           zFract="0.35364082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84051"
                           xFract="0.793555"
                           y3="1.28087"
                           yFract="0.2855821"
                           z3="7.75885"
                           zFract="0.34972006"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11111"
                           xFract="0.79103591"
                           y3="3.51532"
                           yFract="0.7837739"
                           z3="7.79561"
                           zFract="0.34405517"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49958"
                           xFract="0.46266579"
                           y3="1.92599"
                           yFract="0.42941772"
                           z3="9.71532"
                           zFract="0.44475866"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.1193"
                           xFract="-0.17000781"
                           y3="3.47914"
                           yFract="0.77570723"
                           z3="12.43334"
                           zFract="0.57718659"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12904"
                           xFract="-0.05478607"
                           y3="4.19937"
                           yFract="0.93628933"
                           z3="8.44967"
                           zFract="0.3852417"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24275"
                           xFract="0.4599094"
                           y3="-0.23699"
                           yFract="-0.05283917"
                           z3="8.3122"
                           zFract="0.38584114"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.15028"
                           xFract="0.08503273"
                           y3="2.97742"
                           yFract="0.663844"
                           z3="11.85501"
                           zFract="0.54778159"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08676"
                           xFract="0.14188121"
                           y3="0.61426"
                           yFract="0.13695509"
                           z3="5.40135"
                           zFract="0.2505097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3810"
                           xFract="0.14420897"
                           y3="2.84622"
                           yFract="0.63459172"
                           z3="5.53251"
                           zFract="0.24923168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66677"
                           xFract="0.63877963"
                           y3="0.6313"
                           yFract="0.14075432"
                           z3="5.47265"
                           zFract="0.24639836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.64141201"
                           y3="2.83136"
                           yFract="0.63127854"
                           z3="5.67954"
                           zFract="0.24879258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24059"
                           xFract="0.28825051"
                           y3="1.30486"
                           yFract="0.2909309"
                           z3="7.61406"
                           zFract="0.3503553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5273"
                           xFract="0.29269093"
                           y3="3.50469"
                           yFract="0.78140384"
                           z3="7.83834"
                           zFract="0.35354324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83919"
                           xFract="0.79351526"
                           y3="1.27893"
                           yFract="0.28514956"
                           z3="7.75717"
                           zFract="0.34964789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10956"
                           xFract="0.79099059"
                           y3="3.51303"
                           yFract="0.78326332"
                           z3="7.79615"
                           zFract="0.34408892"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49304"
                           xFract="0.46165353"
                           y3="1.92372"
                           yFract="0.4289116"
                           z3="9.71285"
                           zFract="0.44466487"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.11468"
                           xFract="-0.17075772"
                           y3="3.47785"
                           yFract="0.77541961"
                           z3="12.43102"
                           zFract="0.57709269"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12715"
                           xFract="-0.05503596"
                           y3="4.19833"
                           yFract="0.93605745"
                           z3="8.44965"
                           zFract="0.38524795"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24036"
                           xFract="0.45987604"
                           y3="-0.24085"
                           yFract="-0.05369979"
                           z3="8.31129"
                           zFract="0.38581158"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.14191"
                           xFract="0.08322909"
                           y3="2.97909"
                           yFract="0.66421634"
                           z3="11.84674"
                           zFract="0.54741302"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08556"
                           xFract="0.14170586"
                           y3="0.61375"
                           yFract="0.13684138"
                           z3="5.40224"
                           zFract="0.25055598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3792"
                           xFract="0.14400647"
                           y3="2.84491"
                           yFract="0.63429964"
                           z3="5.53252"
                           zFract="0.24923953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6664"
                           xFract="0.63885359"
                           y3="0.62999"
                           yFract="0.14046224"
                           z3="5.47205"
                           zFract="0.24637332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94261"
                           xFract="0.64118298"
                           y3="2.83055"
                           yFract="0.63109794"
                           z3="5.6790"
                           zFract="0.24877323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23898"
                           xFract="0.28820802"
                           y3="1.30244"
                           yFract="0.29039134"
                           z3="7.61469"
                           zFract="0.35039369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52378"
                           xFract="0.2921237"
                           y3="3.50367"
                           yFract="0.78117642"
                           z3="7.8363"
                           zFract="0.35345891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83804"
                           xFract="0.79348063"
                           y3="1.27724"
                           yFract="0.28477276"
                           z3="7.75571"
                           zFract="0.3495852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10821"
                           xFract="0.79094949"
                           y3="3.51105"
                           yFract="0.78282186"
                           z3="7.79662"
                           zFract="0.34411829"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.48735"
                           xFract="0.46077228"
                           y3="1.92175"
                           yFract="0.42847237"
                           z3="9.7107"
                           zFract="0.4445832"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.11067"
                           xFract="-0.17140747"
                           y3="3.47672"
                           yFract="0.77516767"
                           z3="12.4290"
                           zFract="0.5770109"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12551"
                           xFract="-0.05525195"
                           y3="4.19742"
                           yFract="0.93585456"
                           z3="8.44963"
                           zFract="0.38525325"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23829"
                           xFract="0.45984791"
                           y3="-0.2442"
                           yFract="-0.0544467"
                           z3="8.31049"
                           zFract="0.38578543"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.13464"
                           xFract="0.08166143"
                           y3="2.98055"
                           yFract="0.66454186"
                           z3="11.83956"
                           zFract="0.54709303"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08317"
                           xFract="0.14135708"
                           y3="0.61273"
                           yFract="0.13661396"
                           z3="5.40403"
                           zFract="0.25064897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37561"
                           xFract="0.14360451"
                           y3="2.84228"
                           yFract="0.63371326"
                           z3="5.53253"
                           zFract="0.24925475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66565"
                           xFract="0.63899958"
                           y3="0.62737"
                           yFract="0.13987809"
                           z3="5.47085"
                           zFract="0.24632328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93931"
                           xFract="0.64072492"
                           y3="2.82893"
                           yFract="0.63073675"
                           z3="5.67793"
                           zFract="0.24873501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23575"
                           xFract="0.28812"
                           y3="1.29761"
                           yFract="0.28931444"
                           z3="7.61596"
                           zFract="0.35047096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51672"
                           xFract="0.29098647"
                           y3="3.50162"
                           yFract="0.78071936"
                           z3="7.83221"
                           zFract="0.35328986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83575"
                           xFract="0.7934133"
                           y3="1.27386"
                           yFract="0.28401916"
                           z3="7.7528"
                           zFract="0.34946024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10552"
                           xFract="0.79086925"
                           y3="3.50709"
                           yFract="0.78193894"
                           z3="7.79755"
                           zFract="0.34417651"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.47598"
                           xFract="0.45901171"
                           y3="1.91781"
                           yFract="0.42759391"
                           z3="9.70639"
                           zFract="0.44441938"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.10265"
                           xFract="-0.17270697"
                           y3="3.47446"
                           yFract="0.77466378"
                           z3="12.42497"
                           zFract="0.5768478"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12222"
                           xFract="-0.05568476"
                           y3="4.19559"
                           yFract="0.93544654"
                           z3="8.4496"
                           zFract="0.38526439"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23415"
                           xFract="0.45979275"
                           y3="-0.25091"
                           yFract="-0.05594276"
                           z3="8.3089"
                           zFract="0.38573361"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.12009"
                           xFract="0.07852531"
                           y3="2.98346"
                           yFract="0.66519067"
                           z3="11.82521"
                           zFract="0.54645356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08367"
                           xFract="0.14143043"
                           y3="0.61294"
                           yFract="0.13666078"
                           z3="5.40366"
                           zFract="0.25062974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37635"
                           xFract="0.14368649"
                           y3="2.84283"
                           yFract="0.63383588"
                           z3="5.53253"
                           zFract="0.2492517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6658"
                           xFract="0.6389686"
                           y3="0.62791"
                           yFract="0.13999848"
                           z3="5.4711"
                           zFract="0.24633374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93999"
                           xFract="0.64081862"
                           y3="2.82927"
                           yFract="0.63081255"
                           z3="5.67815"
                           zFract="0.24874285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23642"
                           xFract="0.28813736"
                           y3="1.29862"
                           yFract="0.28953963"
                           z3="7.6157"
                           zFract="0.35045508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51819"
                           xFract="0.29122402"
                           y3="3.50204"
                           yFract="0.780813"
                           z3="7.83306"
                           zFract="0.353325"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83623"
                           xFract="0.79342835"
                           y3="1.27456"
                           yFract="0.28417523"
                           z3="7.7534"
                           zFract="0.34948598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10608"
                           xFract="0.79088533"
                           y3="3.50792"
                           yFract="0.782124"
                           z3="7.79736"
                           zFract="0.34416455"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.47834"
                           xFract="0.4593769"
                           y3="1.91863"
                           yFract="0.42777674"
                           z3="9.70729"
                           zFract="0.44445363"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.10432"
                           xFract="-0.17243631"
                           y3="3.47493"
                           yFract="0.77476857"
                           z3="12.42581"
                           zFract="0.57688181"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1229"
                           xFract="-0.0555955"
                           y3="4.19597"
                           yFract="0.93553127"
                           z3="8.44961"
                           zFract="0.38526226"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23501"
                           xFract="0.45980353"
                           y3="-0.24951"
                           yFract="-0.05563062"
                           z3="8.30923"
                           zFract="0.38574435"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.12312"
                           xFract="0.07917773"
                           y3="2.98286"
                           yFract="0.6650569"
                           z3="11.82819"
                           zFract="0.54658632"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08312"
                           xFract="0.14133964"
                           y3="0.6128"
                           yFract="0.13662957"
                           z3="5.40379"
                           zFract="0.25063769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37558"
                           xFract="0.14360093"
                           y3="2.84226"
                           yFract="0.6337088"
                           z3="5.53229"
                           zFract="0.24924356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66556"
                           xFract="0.63898551"
                           y3="0.62734"
                           yFract="0.1398714"
                           z3="5.4713"
                           zFract="0.24634481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93959"
                           xFract="0.64072241"
                           y3="2.82944"
                           yFract="0.63085046"
                           z3="5.67862"
                           zFract="0.24876588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23592"
                           xFract="0.28818396"
                           y3="1.29733"
                           yFract="0.28925202"
                           z3="7.61576"
                           zFract="0.35046151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51818"
                           xFract="0.29120543"
                           y3="3.50219"
                           yFract="0.78084644"
                           z3="7.83285"
                           zFract="0.35331488"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83577"
                           xFract="0.7933272"
                           y3="1.27467"
                           yFract="0.28419975"
                           z3="7.75392"
                           zFract="0.34951164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10565"
                           xFract="0.79089105"
                           y3="3.50712"
                           yFract="0.78194563"
                           z3="7.79666"
                           zFract="0.34413412"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.47707"
                           xFract="0.45918468"
                           y3="1.91815"
                           yFract="0.42766972"
                           z3="9.7076"
                           zFract="0.44447271"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.10326"
                           xFract="-0.17261459"
                           y3="3.47469"
                           yFract="0.77471506"
                           z3="12.4250"
                           zFract="0.57684708"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12306"
                           xFract="-0.05561677"
                           y3="4.19644"
                           yFract="0.93563606"
                           z3="8.45033"
                           zFract="0.38529497"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23418"
                           xFract="0.45969082"
                           y3="-0.24994"
                           yFract="-0.05572649"
                           z3="8.30916"
                           zFract="0.38574416"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.12154"
                           xFract="0.07884784"
                           y3="2.98308"
                           yFract="0.66510595"
                           z3="11.82662"
                           zFract="0.54651649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08147"
                           xFract="0.1410673"
                           y3="0.61238"
                           yFract="0.13653592"
                           z3="5.40418"
                           zFract="0.25066154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37327"
                           xFract="0.14334204"
                           y3="2.84057"
                           yFract="0.633332"
                           z3="5.53156"
                           zFract="0.24921862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66484"
                           xFract="0.63903956"
                           y3="0.6256"
                           yFract="0.13948345"
                           z3="5.47191"
                           zFract="0.24637855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93836"
                           xFract="0.64042908"
                           y3="2.82994"
                           yFract="0.63096194"
                           z3="5.68003"
                           zFract="0.24883508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2344"
                           xFract="0.2883188"
                           y3="1.29347"
                           yFract="0.28839139"
                           z3="7.61595"
                           zFract="0.3504813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51814"
                           xFract="0.29114994"
                           y3="3.50262"
                           yFract="0.78094232"
                           z3="7.83224"
                           zFract="0.35328551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83439"
                           xFract="0.79302376"
                           y3="1.2750"
                           yFract="0.28427333"
                           z3="7.75545"
                           zFract="0.34958721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10434"
                           xFract="0.79090211"
                           y3="3.50474"
                           yFract="0.78141499"
                           z3="7.79458"
                           zFract="0.34404381"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.47324"
                           xFract="0.45860416"
                           y3="1.91671"
                           yFract="0.42734866"
                           z3="9.70853"
                           zFract="0.44453002"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.10008"
                           xFract="-0.17314719"
                           y3="3.47395"
                           yFract="0.77455007"
                           z3="12.42256"
                           zFract="0.57674244"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12353"
                           xFract="-0.05568361"
                           y3="4.19786"
                           yFract="0.93595266"
                           z3="8.4525"
                           zFract="0.38539355"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23169"
                           xFract="0.45934937"
                           y3="-0.2512"
                           yFract="-0.05600742"
                           z3="8.30896"
                           zFract="0.38574402"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.11682"
                           xFract="0.07786091"
                           y3="2.98375"
                           yFract="0.66525533"
                           z3="11.82189"
                           zFract="0.54630597"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07816"
                           xFract="0.14052067"
                           y3="0.61154"
                           yFract="0.13634864"
                           z3="5.40497"
                           zFract="0.25070974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36864"
                           xFract="0.14282232"
                           y3="2.83719"
                           yFract="0.63257839"
                           z3="5.53011"
                           zFract="0.24916926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66339"
                           xFract="0.63914351"
                           y3="0.62214"
                           yFract="0.13871201"
                           z3="5.47312"
                           zFract="0.24644557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93592"
                           xFract="0.63984519"
                           y3="2.83095"
                           yFract="0.63118713"
                           z3="5.68284"
                           zFract="0.24897292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23136"
                           xFract="0.28858737"
                           y3="1.28576"
                           yFract="0.28667237"
                           z3="7.61634"
                           zFract="0.35052133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51806"
                           xFract="0.29103896"
                           y3="3.50348"
                           yFract="0.78113406"
                           z3="7.83101"
                           zFract="0.35322631"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83164"
                           xFract="0.79242102"
                           y3="1.27564"
                           yFract="0.28441602"
                           z3="7.75853"
                           zFract="0.3497393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10174"
                           xFract="0.79092922"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.79041"
                           zFract="0.34386266"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4656"
                           xFract="0.4574481"
                           y3="1.91382"
                           yFract="0.4267043"
                           z3="9.7104"
                           zFract="0.44464506"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.09371"
                           xFract="-0.17421654"
                           y3="3.47249"
                           yFract="0.77422455"
                           z3="12.41768"
                           zFract="0.57653317"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12446"
                           xFract="-0.05581812"
                           y3="4.20069"
                           yFract="0.93658364"
                           z3="8.45684"
                           zFract="0.38559077"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22672"
                           xFract="0.45867062"
                           y3="-0.25374"
                           yFract="-0.05657374"
                           z3="8.30854"
                           zFract="0.3857428"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.10738"
                           xFract="0.07588595"
                           y3="2.9851"
                           yFract="0.66555633"
                           z3="11.81243"
                           zFract="0.54588492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07944"
                           xFract="0.14073148"
                           y3="0.61187"
                           yFract="0.13642221"
                           z3="5.40467"
                           zFract="0.25069135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37044"
                           xFract="0.14302482"
                           y3="2.8385"
                           yFract="0.63287047"
                           z3="5.53068"
                           zFract="0.24918876"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66395"
                           xFract="0.63910295"
                           y3="0.62348"
                           yFract="0.13901077"
                           z3="5.47265"
                           zFract="0.24641955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93687"
                           xFract="0.64007216"
                           y3="2.83056"
                           yFract="0.63110017"
                           z3="5.68175"
                           zFract="0.24891944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23254"
                           xFract="0.28848343"
                           y3="1.28875"
                           yFract="0.28733902"
                           z3="7.61619"
                           zFract="0.35050586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51809"
                           xFract="0.29108252"
                           y3="3.50314"
                           yFract="0.78105825"
                           z3="7.83148"
                           zFract="0.35324895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83271"
                           xFract="0.79265565"
                           y3="1.27539"
                           yFract="0.28436028"
                           z3="7.75734"
                           zFract="0.34968052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10275"
                           xFract="0.79091902"
                           y3="3.50182"
                           yFract="0.78076395"
                           z3="7.79203"
                           zFract="0.34393304"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.46857"
                           xFract="0.45789789"
                           y3="1.91494"
                           yFract="0.42695402"
                           z3="9.70968"
                           zFract="0.44460067"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.09618"
                           xFract="-0.17380232"
                           y3="3.47306"
                           yFract="0.77435163"
                           z3="12.41957"
                           zFract="0.5766142"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1241"
                           xFract="-0.05576555"
                           y3="4.19959"
                           yFract="0.93633838"
                           z3="8.45516"
                           zFract="0.38551444"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22865"
                           xFract="0.4589338"
                           y3="-0.25275"
                           yFract="-0.05635301"
                           z3="8.3087"
                           zFract="0.38574313"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.11105"
                           xFract="0.07665322"
                           y3="2.98458"
                           yFract="0.66544039"
                           z3="11.8161"
                           zFract="0.54604824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0778"
                           xFract="0.14046773"
                           y3="0.61139"
                           yFract="0.13631519"
                           z3="5.40455"
                           zFract="0.25069123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36927"
                           xFract="0.1429841"
                           y3="2.83683"
                           yFract="0.63249813"
                           z3="5.53005"
                           zFract="0.24916522"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66329"
                           xFract="0.63905865"
                           y3="0.62273"
                           yFract="0.13884355"
                           z3="5.47327"
                           zFract="0.24645194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93536"
                           xFract="0.6397658"
                           y3="2.83069"
                           yFract="0.63112916"
                           z3="5.68243"
                           zFract="0.24895564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23203"
                           xFract="0.28852588"
                           y3="1.28748"
                           yFract="0.28705586"
                           z3="7.61618"
                           zFract="0.35050898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51701"
                           xFract="0.2909126"
                           y3="3.50279"
                           yFract="0.78098022"
                           z3="7.83168"
                           zFract="0.35326208"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83097"
                           xFract="0.79229705"
                           y3="1.27559"
                           yFract="0.28440488"
                           z3="7.75985"
                           zFract="0.34980355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1036"
                           xFract="0.79117109"
                           y3="3.50103"
                           yFract="0.78058781"
                           z3="7.79172"
                           zFract="0.34391729"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.46594"
                           xFract="0.45746718"
                           y3="1.91424"
                           yFract="0.42679795"
                           z3="9.71085"
                           zFract="0.4446646"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.09202"
                           xFract="-0.17463434"
                           y3="3.47331"
                           yFract="0.77440737"
                           z3="12.41843"
                           zFract="0.57657204"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12459"
                           xFract="-0.05579965"
                           y3="4.20075"
                           yFract="0.93659701"
                           z3="8.45641"
                           zFract="0.38557002"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2275"
                           xFract="0.45881809"
                           y3="-0.25371"
                           yFract="-0.05656705"
                           z3="8.30932"
                           zFract="0.38577728"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.10952"
                           xFract="0.07641074"
                           y3="2.9841"
                           yFract="0.66533337"
                           z3="11.81217"
                           zFract="0.54586816"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07714"
                           xFract="0.14036124"
                           y3="0.6112"
                           yFract="0.13627283"
                           z3="5.40451"
                           zFract="0.25069156"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36881"
                           xFract="0.14296847"
                           y3="2.83617"
                           yFract="0.63235097"
                           z3="5.5298"
                           zFract="0.24915586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66303"
                           xFract="0.6390417"
                           y3="0.62243"
                           yFract="0.13877667"
                           z3="5.47352"
                           zFract="0.24646498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93476"
                           xFract="0.63964425"
                           y3="2.83074"
                           yFract="0.6311403"
                           z3="5.68271"
                           zFract="0.24897049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23183"
                           xFract="0.28854274"
                           y3="1.28698"
                           yFract="0.28694438"
                           z3="7.61618"
                           zFract="0.3505104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51658"
                           xFract="0.2908439"
                           y3="3.50266"
                           yFract="0.78095123"
                           z3="7.83176"
                           zFract="0.35326731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83029"
                           xFract="0.7921567"
                           y3="1.27567"
                           yFract="0.28442271"
                           z3="7.76085"
                           zFract="0.34985253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10394"
                           xFract="0.79127125"
                           y3="3.50072"
                           yFract="0.78051869"
                           z3="7.7916"
                           zFract="0.34391117"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4649"
                           xFract="0.45729722"
                           y3="1.91396"
                           yFract="0.42673552"
                           z3="9.71131"
                           zFract="0.44468975"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.09038"
                           xFract="-0.17496139"
                           y3="3.4734"
                           yFract="0.77442744"
                           z3="12.41798"
                           zFract="0.5765554"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12478"
                           xFract="-0.05581401"
                           y3="4.20121"
                           yFract="0.93669958"
                           z3="8.4569"
                           zFract="0.38559181"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22705"
                           xFract="0.45877218"
                           y3="-0.25408"
                           yFract="-0.05664954"
                           z3="8.30957"
                           zFract="0.38579098"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.10891"
                           xFract="0.07631391"
                           y3="2.98391"
                           yFract="0.66529101"
                           z3="11.81061"
                           zFract="0.54579668"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07587"
                           xFract="0.14015791"
                           y3="0.61082"
                           yFract="0.13618811"
                           z3="5.40437"
                           zFract="0.25068926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36823"
                           xFract="0.1429885"
                           y3="2.83498"
                           yFract="0.63208565"
                           z3="5.52941"
                           zFract="0.24914113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66257"
                           xFract="0.63898609"
                           y3="0.62213"
                           yFract="0.13870978"
                           z3="5.47394"
                           zFract="0.24648661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93361"
                           xFract="0.63942858"
                           y3="2.83068"
                           yFract="0.63112693"
                           z3="5.68301"
                           zFract="0.24898806"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23165"
                           xFract="0.28854237"
                           y3="1.28667"
                           yFract="0.28687527"
                           z3="7.61615"
                           zFract="0.35051002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5156"
                           xFract="0.29070553"
                           y3="3.5022"
                           yFract="0.78084867"
                           z3="7.83209"
                           zFract="0.35328647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8290"
                           xFract="0.79188953"
                           y3="1.27583"
                           yFract="0.28445839"
                           z3="7.76284"
                           zFract="0.34994981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10492"
                           xFract="0.79147515"
                           y3="3.50059"
                           yFract="0.78048971"
                           z3="7.79194"
                           zFract="0.34392459"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.46315"
                           xFract="0.45699443"
                           y3="1.91364"
                           yFract="0.42666417"
                           z3="9.71229"
                           zFract="0.44474154"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.08867"
                           xFract="-0.17525422"
                           y3="3.47306"
                           yFract="0.77435163"
                           z3="12.41635"
                           zFract="0.57648405"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12508"
                           xFract="-0.05583486"
                           y3="4.20192"
                           yFract="0.93685788"
                           z3="8.45761"
                           zFract="0.38562323"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2266"
                           xFract="0.45876515"
                           y3="-0.2548"
                           yFract="-0.05681007"
                           z3="8.31016"
                           zFract="0.3858213"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.10682"
                           xFract="0.07589097"
                           y3="2.98408"
                           yFract="0.66532891"
                           z3="11.80881"
                           zFract="0.54571756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07205"
                           xFract="0.13954601"
                           y3="0.60968"
                           yFract="0.13593393"
                           z3="5.40393"
                           zFract="0.25068144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36648"
                           xFract="0.14304667"
                           y3="2.83141"
                           yFract="0.63128969"
                           z3="5.52823"
                           zFract="0.24909651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66117"
                           xFract="0.63881427"
                           y3="0.62124"
                           yFract="0.13851134"
                           z3="5.47521"
                           zFract="0.24655202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93015"
                           xFract="0.63878077"
                           y3="2.83049"
                           yFract="0.63108456"
                           z3="5.68394"
                           zFract="0.24904221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23109"
                           xFract="0.2885374"
                           y3="1.28574"
                           yFract="0.28666792"
                           z3="7.61604"
                           zFract="0.350508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51264"
                           xFract="0.29028432"
                           y3="3.50084"
                           yFract="0.78054545"
                           z3="7.83309"
                           zFract="0.35334443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82513"
                           xFract="0.79108693"
                           y3="1.27632"
                           yFract="0.28456764"
                           z3="7.76884"
                           zFract="0.35024306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10788"
                           xFract="0.79209072"
                           y3="3.5002"
                           yFract="0.78040275"
                           z3="7.79296"
                           zFract="0.34396479"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4579"
                           xFract="0.45608607"
                           y3="1.91268"
                           yFract="0.42645013"
                           z3="9.71522"
                           zFract="0.44489645"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.08354"
                           xFract="-0.17613272"
                           y3="3.47204"
                           yFract="0.77412422"
                           z3="12.41147"
                           zFract="0.57627047"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12596"
                           xFract="-0.05590352"
                           y3="4.20407"
                           yFract="0.93733724"
                           z3="8.45976"
                           zFract="0.38571848"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22526"
                           xFract="0.45874487"
                           y3="-0.25695"
                           yFract="-0.05728944"
                           z3="8.31194"
                           zFract="0.38591269"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.10054"
                           xFract="0.07462244"
                           y3="2.98457"
                           yFract="0.66543816"
                           z3="11.80342"
                           zFract="0.54548072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0644"
                           xFract="0.13832137"
                           y3="0.60739"
                           yFract="0.13542336"
                           z3="5.40307"
                           zFract="0.25066679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36298"
                           xFract="0.14316189"
                           y3="2.82428"
                           yFract="0.62969999"
                           z3="5.52587"
                           zFract="0.24900724"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65838"
                           xFract="0.6384748"
                           y3="0.61944"
                           yFract="0.13811002"
                           z3="5.47773"
                           zFract="0.24668189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92323"
                           xFract="0.63748513"
                           y3="2.83011"
                           yFract="0.63099984"
                           z3="5.68579"
                           zFract="0.24915003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22997"
                           xFract="0.28852744"
                           y3="1.28388"
                           yFract="0.28625321"
                           z3="7.61584"
                           zFract="0.35050491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50672"
                           xFract="0.28944301"
                           y3="3.49811"
                           yFract="0.77993677"
                           z3="7.83508"
                           zFract="0.3534599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8174"
                           xFract="0.78948365"
                           y3="1.2773"
                           yFract="0.28478614"
                           z3="7.78083"
                           zFract="0.35082905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1138"
                           xFract="0.79332186"
                           y3="3.49942"
                           yFract="0.78022885"
                           z3="7.7950"
                           zFract="0.3440452"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44739"
                           xFract="0.45426742"
                           y3="1.91076"
                           yFract="0.42602205"
                           z3="9.72108"
                           zFract="0.44520628"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.0733"
                           xFract="-0.17788362"
                           y3="3.46998"
                           yFract="0.77366492"
                           z3="12.40171"
                           zFract="0.57584328"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12774"
                           xFract="-0.05603474"
                           y3="4.20835"
                           yFract="0.93829151"
                           z3="8.46404"
                           zFract="0.38590799"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22258"
                           xFract="0.45870432"
                           y3="-0.26125"
                           yFract="-0.05824816"
                           z3="8.3155"
                           zFract="0.38609545"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.08798"
                           xFract="0.07208428"
                           y3="2.98556"
                           yFract="0.66565889"
                           z3="11.79263"
                           zFract="0.54500657"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06881"
                           xFract="0.13902735"
                           y3="0.60871"
                           yFract="0.13571766"
                           z3="5.40357"
                           zFract="0.25067544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3650"
                           xFract="0.14309595"
                           y3="2.82839"
                           yFract="0.63061635"
                           z3="5.52723"
                           zFract="0.24905867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65999"
                           xFract="0.63867055"
                           y3="0.62048"
                           yFract="0.13834189"
                           z3="5.47628"
                           zFract="0.24660714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92722"
                           xFract="0.63823208"
                           y3="2.83033"
                           yFract="0.63104889"
                           z3="5.68472"
                           zFract="0.2490877"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23061"
                           xFract="0.28853234"
                           y3="1.28495"
                           yFract="0.28649178"
                           z3="7.61596"
                           zFract="0.35050693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51013"
                           xFract="0.2899279"
                           y3="3.49968"
                           yFract="0.78028682"
                           z3="7.83393"
                           zFract="0.35339322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82186"
                           xFract="0.79040921"
                           y3="1.27673"
                           yFract="0.28465905"
                           z3="7.77392"
                           zFract="0.35049133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11039"
                           xFract="0.79261263"
                           y3="3.49987"
                           yFract="0.78032918"
                           z3="7.79382"
                           zFract="0.34399865"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.45345"
                           xFract="0.45531683"
                           y3="1.91186"
                           yFract="0.4262673"
                           z3="9.7177"
                           zFract="0.44502759"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.07921"
                           xFract="-0.17687321"
                           y3="3.47117"
                           yFract="0.77393024"
                           z3="12.40734"
                           zFract="0.57608969"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12671"
                           xFract="-0.05595954"
                           y3="4.20588"
                           yFract="0.9377408"
                           z3="8.46157"
                           zFract="0.38579863"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22413"
                           xFract="0.45872854"
                           y3="-0.25877"
                           yFract="-0.05769522"
                           z3="8.31345"
                           zFract="0.38599018"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.09522"
                           xFract="0.07354729"
                           y3="2.98499"
                           yFract="0.6655318"
                           z3="11.79885"
                           zFract="0.5452799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06744"
                           xFract="0.13880802"
                           y3="0.6083"
                           yFract="0.13562625"
                           z3="5.40402"
                           zFract="0.25070129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36456"
                           xFract="0.14306974"
                           y3="2.82786"
                           yFract="0.63049818"
                           z3="5.52722"
                           zFract="0.24906035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65948"
                           xFract="0.63859084"
                           y3="0.62031"
                           yFract="0.13830399"
                           z3="5.4764"
                           zFract="0.24661456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92672"
                           xFract="0.63818539"
                           y3="2.82988"
                           yFract="0.63094856"
                           z3="5.68525"
                           zFract="0.24911489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22995"
                           xFract="0.28844028"
                           y3="1.28463"
                           yFract="0.28642043"
                           z3="7.61601"
                           zFract="0.35051173"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51052"
                           xFract="0.29001773"
                           y3="3.49955"
                           yFract="0.78025783"
                           z3="7.83458"
                           zFract="0.35342296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82168"
                           xFract="0.79025668"
                           y3="1.27779"
                           yFract="0.28489539"
                           z3="7.77524"
                           zFract="0.35055232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10966"
                           xFract="0.79241152"
                           y3="3.50041"
                           yFract="0.78044958"
                           z3="7.79512"
                           zFract="0.34406115"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.45185"
                           xFract="0.45500195"
                           y3="1.91191"
                           yFract="0.42627845"
                           z3="9.71874"
                           zFract="0.44508116"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.07768"
                           xFract="-0.17710792"
                           y3="3.47062"
                           yFract="0.77380761"
                           z3="12.40519"
                           zFract="0.57599365"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12662"
                           xFract="-0.0559936"
                           y3="4.20603"
                           yFract="0.93777424"
                           z3="8.46259"
                           zFract="0.38584673"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22459"
                           xFract="0.45891632"
                           y3="-0.25966"
                           yFract="-0.05789366"
                           z3="8.31338"
                           zFract="0.38598704"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.09314"
                           xFract="0.0731285"
                           y3="2.98514"
                           yFract="0.66556525"
                           z3="11.79765"
                           zFract="0.54522907"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06388"
                           xFract="0.13823528"
                           y3="0.60726"
                           yFract="0.13539437"
                           z3="5.40521"
                           zFract="0.25076941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36341"
                           xFract="0.14300068"
                           y3="2.82648"
                           yFract="0.6301905"
                           z3="5.5272"
                           zFract="0.24906503"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65815"
                           xFract="0.63838258"
                           y3="0.61987"
                           yFract="0.13820589"
                           z3="5.47671"
                           zFract="0.24663375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92543"
                           xFract="0.63806705"
                           y3="2.8287"
                           yFract="0.63068547"
                           z3="5.68664"
                           zFract="0.24918612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22822"
                           xFract="0.28819689"
                           y3="1.28381"
                           yFract="0.2862376"
                           z3="7.61613"
                           zFract="0.35052375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51153"
                           xFract="0.29025409"
                           y3="3.49918"
                           yFract="0.78017534"
                           z3="7.83626"
                           zFract="0.35349987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8212"
                           xFract="0.78985735"
                           y3="1.28055"
                           yFract="0.28551076"
                           z3="7.77869"
                           zFract="0.35071176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10775"
                           xFract="0.79188789"
                           y3="3.5018"
                           yFract="0.78075949"
                           z3="7.7985"
                           zFract="0.3442237"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44768"
                           xFract="0.45418355"
                           y3="1.91202"
                           yFract="0.42630298"
                           z3="9.72144"
                           zFract="0.44522031"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.0737"
                           xFract="-0.17771966"
                           y3="3.4692"
                           yFract="0.77349101"
                           z3="12.39962"
                           zFract="0.57574488"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12638"
                           xFract="-0.05608109"
                           y3="4.2064"
                           yFract="0.93785674"
                           z3="8.46523"
                           zFract="0.38597128"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22578"
                           xFract="0.45940516"
                           y3="-0.26199"
                           yFract="-0.05841315"
                           z3="8.31321"
                           zFract="0.38597948"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.08773"
                           xFract="0.07203928"
                           y3="2.98553"
                           yFract="0.6656522"
                           z3="11.79452"
                           zFract="0.54509645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06307"
                           xFract="0.13810756"
                           y3="0.6070"
                           yFract="0.1353364"
                           z3="5.4056"
                           zFract="0.25079057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3631"
                           xFract="0.14296074"
                           y3="2.8263"
                           yFract="0.63015036"
                           z3="5.52736"
                           zFract="0.24907377"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65778"
                           xFract="0.63832437"
                           y3="0.61975"
                           yFract="0.13817913"
                           z3="5.47676"
                           zFract="0.24663737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92527"
                           xFract="0.63806833"
                           y3="2.82841"
                           yFract="0.63062081"
                           z3="5.6870"
                           zFract="0.24920404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22777"
                           xFract="0.28811767"
                           y3="1.28374"
                           yFract="0.286222"
                           z3="7.61619"
                           zFract="0.35052799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5117"
                           xFract="0.29028917"
                           y3="3.49916"
                           yFract="0.78017088"
                           z3="7.8367"
                           zFract="0.35352016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82123"
                           xFract="0.78979874"
                           y3="1.28113"
                           yFract="0.28564007"
                           z3="7.77941"
                           zFract="0.35074465"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1073"
                           xFract="0.79175869"
                           y3="3.50218"
                           yFract="0.78084421"
                           z3="7.79929"
                           zFract="0.34426161"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44672"
                           xFract="0.45399129"
                           y3="1.91208"
                           yFract="0.42631635"
                           z3="9.72207"
                           zFract="0.44525268"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.07201"
                           xFract="-0.17804639"
                           y3="3.4692"
                           yFract="0.77349101"
                           z3="12.39865"
                           zFract="0.57570402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1263"
                           xFract="-0.056101"
                           y3="4.20644"
                           yFract="0.93786565"
                           z3="8.46585"
                           zFract="0.38600068"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22617"
                           xFract="0.45953387"
                           y3="-0.26247"
                           yFract="-0.05852017"
                           z3="8.3132"
                           zFract="0.38597869"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.08714"
                           xFract="0.07195409"
                           y3="2.98527"
                           yFract="0.66559423"
                           z3="11.79342"
                           zFract="0.54504672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06071"
                           xFract="0.13773682"
                           y3="0.60623"
                           yFract="0.13516472"
                           z3="5.40673"
                           zFract="0.25085194"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36218"
                           xFract="0.14284285"
                           y3="2.82576"
                           yFract="0.63002997"
                           z3="5.52781"
                           zFract="0.24909855"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6567"
                           xFract="0.63815778"
                           y3="0.61937"
                           yFract="0.13809441"
                           z3="5.4769"
                           zFract="0.24664772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92479"
                           xFract="0.63807104"
                           y3="2.82755"
                           yFract="0.63042906"
                           z3="5.68806"
                           zFract="0.24925684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22646"
                           xFract="0.28788551"
                           y3="1.28355"
                           yFract="0.28617963"
                           z3="7.61635"
                           zFract="0.35053964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51219"
                           xFract="0.29039168"
                           y3="3.49909"
                           yFract="0.78015527"
                           z3="7.83799"
                           zFract="0.35357969"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82132"
                           xFract="0.78962511"
                           y3="1.28285"
                           yFract="0.28602356"
                           z3="7.78151"
                           zFract="0.35084053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1060"
                           xFract="0.7913863"
                           y3="3.50327"
                           yFract="0.78108724"
                           z3="7.80164"
                           zFract="0.34437435"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4439"
                           xFract="0.45342611"
                           y3="1.91226"
                           yFract="0.42635649"
                           z3="9.7239"
                           zFract="0.4453468"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.06705"
                           xFract="-0.17900308"
                           y3="3.46918"
                           yFract="0.77348655"
                           z3="12.39579"
                           zFract="0.57558352"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12608"
                           xFract="-0.05615464"
                           y3="4.20654"
                           yFract="0.93788795"
                           z3="8.46764"
                           zFract="0.38608554"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22731"
                           xFract="0.45990864"
                           y3="-0.26386"
                           yFract="-0.05883009"
                           z3="8.31317"
                           zFract="0.38597631"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.08542"
                           xFract="0.07170597"
                           y3="2.98451"
                           yFract="0.66542478"
                           z3="11.79019"
                           zFract="0.54490066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06057"
                           xFract="0.13772197"
                           y3="0.60612"
                           yFract="0.1351402"
                           z3="5.40697"
                           zFract="0.25086385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36197"
                           xFract="0.1427867"
                           y3="2.8259"
                           yFract="0.63006118"
                           z3="5.52816"
                           zFract="0.24911542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65644"
                           xFract="0.63811862"
                           y3="0.61927"
                           yFract="0.13807211"
                           z3="5.47694"
                           zFract="0.24665053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92491"
                           xFract="0.63810091"
                           y3="2.82749"
                           yFract="0.63041569"
                           z3="5.68822"
                           zFract="0.24926414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22632"
                           xFract="0.28782957"
                           y3="1.28381"
                           yFract="0.2862376"
                           z3="7.61644"
                           zFract="0.35054385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51187"
                           xFract="0.29032093"
                           y3="3.49917"
                           yFract="0.78017311"
                           z3="7.83823"
                           zFract="0.35359179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82141"
                           xFract="0.78965472"
                           y3="1.28274"
                           yFract="0.28599904"
                           z3="7.78163"
                           zFract="0.35084611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10621"
                           xFract="0.7914169"
                           y3="3.50336"
                           yFract="0.78110731"
                           z3="7.80175"
                           zFract="0.34437878"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4436"
                           xFract="0.45335812"
                           y3="1.91235"
                           yFract="0.42637655"
                           z3="9.72403"
                           zFract="0.44535365"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.06647"
                           xFract="-0.17910521"
                           y3="3.46909"
                           yFract="0.77346648"
                           z3="12.39528"
                           zFract="0.5755613"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12606"
                           xFract="-0.05615962"
                           y3="4.20655"
                           yFract="0.93789018"
                           z3="8.46778"
                           zFract="0.38609218"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22751"
                           xFract="0.45993953"
                           y3="-0.26379"
                           yFract="-0.05881448"
                           z3="8.31337"
                           zFract="0.38598504"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.08506"
                           xFract="0.07164415"
                           y3="2.98444"
                           yFract="0.66540918"
                           z3="11.7899"
                           zFract="0.54488815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06013"
                           xFract="0.13767244"
                           y3="0.6058"
                           yFract="0.13506885"
                           z3="5.40768"
                           zFract="0.25089913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36137"
                           xFract="0.14262406"
                           y3="2.82632"
                           yFract="0.63015482"
                           z3="5.52919"
                           zFract="0.24916502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65567"
                           xFract="0.63800085"
                           y3="0.61899"
                           yFract="0.13800969"
                           z3="5.47704"
                           zFract="0.24665793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92528"
                           xFract="0.63819132"
                           y3="2.82732"
                           yFract="0.63037778"
                           z3="5.68871"
                           zFract="0.24928646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22593"
                           xFract="0.28766754"
                           y3="1.28459"
                           yFract="0.28641151"
                           z3="7.61672"
                           zFract="0.35055687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51094"
                           xFract="0.29011448"
                           y3="3.49941"
                           yFract="0.78022662"
                           z3="7.83893"
                           zFract="0.35362708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82166"
                           xFract="0.78974193"
                           y3="1.28239"
                           yFract="0.285921"
                           z3="7.78198"
                           zFract="0.35086248"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10684"
                           xFract="0.79150872"
                           y3="3.50363"
                           yFract="0.7811675"
                           z3="7.80208"
                           zFract="0.34439207"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44269"
                           xFract="0.4531522"
                           y3="1.91262"
                           yFract="0.42643675"
                           z3="9.72442"
                           zFract="0.44537421"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.06472"
                           xFract="-0.17941577"
                           y3="3.46884"
                           yFract="0.77341074"
                           z3="12.39373"
                           zFract="0.57549369"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12603"
                           xFract="-0.05616764"
                           y3="4.20657"
                           yFract="0.93789464"
                           z3="8.46821"
                           zFract="0.38611251"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2281"
                           xFract="0.46003138"
                           y3="-0.26359"
                           yFract="-0.05876989"
                           z3="8.31396"
                           zFract="0.38601082"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.08396"
                           xFract="0.07145481"
                           y3="2.98423"
                           yFract="0.66536235"
                           z3="11.78905"
                           zFract="0.54485159"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05924"
                           xFract="0.13757257"
                           y3="0.60515"
                           yFract="0.13492393"
                           z3="5.40911"
                           zFract="0.2509702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36015"
                           xFract="0.14229491"
                           y3="2.82716"
                           yFract="0.63034211"
                           z3="5.53127"
                           zFract="0.2492652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65414"
                           xFract="0.63776614"
                           y3="0.61844"
                           yFract="0.13788706"
                           z3="5.47725"
                           zFract="0.24667317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92602"
                           xFract="0.63837326"
                           y3="2.82697"
                           yFract="0.63029975"
                           z3="5.68968"
                           zFract="0.24933064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22513"
                           xFract="0.28734073"
                           y3="1.28614"
                           yFract="0.2867571"
                           z3="7.61728"
                           zFract="0.350583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50906"
                           xFract="0.28969771"
                           y3="3.49989"
                           yFract="0.78033364"
                           z3="7.84034"
                           zFract="0.35369818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.78991827"
                           y3="1.28169"
                           yFract="0.28576493"
                           z3="7.78269"
                           zFract="0.35089565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10811"
                           xFract="0.79169538"
                           y3="3.50416"
                           yFract="0.78128567"
                           z3="7.80275"
                           zFract="0.34441911"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44087"
                           xFract="0.45274037"
                           y3="1.91316"
                           yFract="0.42655715"
                           z3="9.7252"
                           zFract="0.44541534"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.06123"
                           xFract="-0.18003274"
                           y3="3.46832"
                           yFract="0.77329481"
                           z3="12.39063"
                           zFract="0.57535846"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12595"
                           xFract="-0.05618866"
                           y3="4.20662"
                           yFract="0.93790579"
                           z3="8.46907"
                           zFract="0.38615321"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22929"
                           xFract="0.46021702"
                           y3="-0.26319"
                           yFract="-0.0586807"
                           z3="8.31515"
                           zFract="0.38606283"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.08177"
                           xFract="0.07107917"
                           y3="2.9838"
                           yFract="0.66526648"
                           z3="11.78735"
                           zFract="0.54477848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05747"
                           xFract="0.13737476"
                           y3="0.60385"
                           yFract="0.13463408"
                           z3="5.41197"
                           zFract="0.25111233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35772"
                           xFract="0.14163631"
                           y3="2.82886"
                           yFract="0.63072114"
                           z3="5.53541"
                           zFract="0.24946458"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65107"
                           xFract="0.63729701"
                           y3="0.61732"
                           yFract="0.13763734"
                           z3="5.47766"
                           zFract="0.24670323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9275"
                           xFract="0.63873713"
                           y3="2.82627"
                           yFract="0.63014368"
                           z3="5.69161"
                           zFract="0.24941854"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22355"
                           xFract="0.28668876"
                           y3="1.28926"
                           yFract="0.28745273"
                           z3="7.6184"
                           zFract="0.35063515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50531"
                           xFract="0.28886722"
                           y3="3.50084"
                           yFract="0.78054545"
                           z3="7.84315"
                           zFract="0.35383991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82318"
                           xFract="0.79026791"
                           y3="1.2803"
                           yFract="0.28545502"
                           z3="7.78409"
                           zFract="0.35096107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11063"
                           xFract="0.79206595"
                           y3="3.50521"
                           yFract="0.78151978"
                           z3="7.80408"
                           zFract="0.34447279"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43724"
                           xFract="0.45191864"
                           y3="1.91424"
                           yFract="0.42679795"
                           z3="9.72676"
                           zFract="0.44549756"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.05424"
                           xFract="-0.1812686"
                           y3="3.46728"
                           yFract="0.77306293"
                           z3="12.38443"
                           zFract="0.57508804"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12579"
                           xFract="-0.0562307"
                           y3="4.20672"
                           yFract="0.93792808"
                           z3="8.47078"
                           zFract="0.38623413"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23166"
                           xFract="0.46058747"
                           y3="-0.2624"
                           yFract="-0.05850457"
                           z3="8.31753"
                           zFract="0.38616689"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.07738"
                           xFract="0.07032597"
                           y3="2.98294"
                           yFract="0.66507474"
                           z3="11.78394"
                           zFract="0.5446318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0589"
                           xFract="0.13753461"
                           y3="0.6049"
                           yFract="0.13486819"
                           z3="5.40967"
                           zFract="0.25099801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35968"
                           xFract="0.14216739"
                           y3="2.82749"
                           yFract="0.63041569"
                           z3="5.53207"
                           zFract="0.24930373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65354"
                           xFract="0.63767458"
                           y3="0.61822"
                           yFract="0.13783801"
                           z3="5.47733"
                           zFract="0.24667904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92631"
                           xFract="0.63844487"
                           y3="2.82683"
                           yFract="0.63026853"
                           z3="5.69005"
                           zFract="0.24934748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22482"
                           xFract="0.28721305"
                           y3="1.28675"
                           yFract="0.2868931"
                           z3="7.6175"
                           zFract="0.35059325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50833"
                           xFract="0.28953659"
                           y3="3.50007"
                           yFract="0.78037377"
                           z3="7.84088"
                           zFract="0.35372545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82236"
                           xFract="0.78998499"
                           y3="1.28142"
                           yFract="0.28570473"
                           z3="7.78296"
                           zFract="0.35090829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1086"
                           xFract="0.7917679"
                           y3="3.50436"
                           yFract="0.78133027"
                           z3="7.80301"
                           zFract="0.34442962"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44017"
                           xFract="0.45258172"
                           y3="1.91337"
                           yFract="0.42660397"
                           z3="9.72551"
                           zFract="0.44543162"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.05987"
                           xFract="-0.18027345"
                           y3="3.46812"
                           yFract="0.77325021"
                           z3="12.38942"
                           zFract="0.57530567"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12592"
                           xFract="-0.05619668"
                           y3="4.20664"
                           yFract="0.93791025"
                           z3="8.4694"
                           zFract="0.38616882"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22975"
                           xFract="0.46028929"
                           y3="-0.26304"
                           yFract="-0.05864726"
                           z3="8.31561"
                           zFract="0.38608294"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.08091"
                           xFract="0.07093179"
                           y3="2.98363"
                           yFract="0.66522858"
                           z3="11.78668"
                           zFract="0.54474965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05882"
                           xFract="0.13754468"
                           y3="0.60467"
                           yFract="0.13481691"
                           z3="5.41012"
                           zFract="0.25101984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35955"
                           xFract="0.14210561"
                           y3="2.82782"
                           yFract="0.63048926"
                           z3="5.53268"
                           zFract="0.24933231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6529"
                           xFract="0.63754308"
                           y3="0.61829"
                           yFract="0.13785361"
                           z3="5.47741"
                           zFract="0.24668454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92643"
                           xFract="0.63848362"
                           y3="2.82669"
                           yFract="0.63023732"
                           z3="5.69041"
                           zFract="0.24936434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22478"
                           xFract="0.28717422"
                           y3="1.28703"
                           yFract="0.28695553"
                           z3="7.61802"
                           zFract="0.35061741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50846"
                           xFract="0.28953174"
                           y3="3.50034"
                           yFract="0.78043397"
                           z3="7.84171"
                           zFract="0.35376376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82237"
                           xFract="0.78999692"
                           y3="1.28133"
                           yFract="0.28568466"
                           z3="7.78303"
                           zFract="0.35091171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1085"
                           xFract="0.7917208"
                           y3="3.50461"
                           yFract="0.78138601"
                           z3="7.80315"
                           zFract="0.34443609"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43955"
                           xFract="0.45243409"
                           y3="1.91362"
                           yFract="0.42665971"
                           z3="9.72558"
                           zFract="0.44543629"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.05869"
                           xFract="-0.18043383"
                           y3="3.46751"
                           yFract="0.77311421"
                           z3="12.38777"
                           zFract="0.57523229"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12576"
                           xFract="-0.05625316"
                           y3="4.20687"
                           yFract="0.93796153"
                           z3="8.47001"
                           zFract="0.38619766"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23007"
                           xFract="0.46030451"
                           y3="-0.26262"
                           yFract="-0.05855362"
                           z3="8.31595"
                           zFract="0.38609735"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.07947"
                           xFract="0.07065007"
                           y3="2.98366"
                           yFract="0.66523527"
                           z3="11.78634"
                           zFract="0.54473773"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05868"
                           xFract="0.13756537"
                           y3="0.60424"
                           yFract="0.13472103"
                           z3="5.41095"
                           zFract="0.25106009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35933"
                           xFract="0.14199755"
                           y3="2.82841"
                           yFract="0.63062081"
                           z3="5.53381"
                           zFract="0.24938524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6517"
                           xFract="0.63729664"
                           y3="0.61842"
                           yFract="0.1378826"
                           z3="5.47756"
                           zFract="0.24669486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92663"
                           xFract="0.63855116"
                           y3="2.82643"
                           yFract="0.63017935"
                           z3="5.69108"
                           zFract="0.24939579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22471"
                           xFract="0.28710182"
                           y3="1.28756"
                           yFract="0.2870737"
                           z3="7.61898"
                           zFract="0.35066199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5087"
                           xFract="0.28952371"
                           y3="3.50083"
                           yFract="0.78054322"
                           z3="7.84323"
                           zFract="0.35383391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82237"
                           xFract="0.79001691"
                           y3="1.28115"
                           yFract="0.28564453"
                           z3="7.78317"
                           zFract="0.35091861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10833"
                           xFract="0.79163574"
                           y3="3.50508"
                           yFract="0.7814908"
                           z3="7.8034"
                           zFract="0.34444758"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43841"
                           xFract="0.4521626"
                           y3="1.91408"
                           yFract="0.42676227"
                           z3="9.72572"
                           zFract="0.44544542"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.05651"
                           xFract="-0.18073201"
                           y3="3.4664"
                           yFract="0.77286672"
                           z3="12.38472"
                           zFract="0.57509663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12546"
                           xFract="-0.0563578"
                           y3="4.20729"
                           yFract="0.93805517"
                           z3="8.47114"
                           zFract="0.3862511"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23065"
                           xFract="0.4603289"
                           y3="-0.26183"
                           yFract="-0.05837748"
                           z3="8.31658"
                           zFract="0.38612406"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.07682"
                           xFract="0.0701333"
                           y3="2.9837"
                           yFract="0.66524419"
                           z3="11.7857"
                           zFract="0.54471513"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05869"
                           xFract="0.13758063"
                           y3="0.60412"
                           yFract="0.13469428"
                           z3="5.41119"
                           zFract="0.25107158"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35938"
                           xFract="0.14198611"
                           y3="2.8286"
                           yFract="0.63066317"
                           z3="5.53411"
                           zFract="0.24939893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6513"
                           xFract="0.63720154"
                           y3="0.61858"
                           yFract="0.13791827"
                           z3="5.47761"
                           zFract="0.2466981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92663"
                           xFract="0.63856227"
                           y3="2.82633"
                           yFract="0.63015705"
                           z3="5.6913"
                           zFract="0.24940633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22476"
                           xFract="0.28709927"
                           y3="1.28767"
                           yFract="0.28709823"
                           z3="7.61941"
                           zFract="0.35068194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50904"
                           xFract="0.28956834"
                           y3="3.50102"
                           yFract="0.78058558"
                           z3="7.84387"
                           zFract="0.35386279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8223"
                           xFract="0.79000116"
                           y3="1.28117"
                           yFract="0.28564899"
                           z3="7.78317"
                           zFract="0.35091878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10812"
                           xFract="0.79157626"
                           y3="3.50525"
                           yFract="0.7815287"
                           z3="7.80348"
                           zFract="0.34445168"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43802"
                           xFract="0.45206721"
                           y3="1.91426"
                           yFract="0.4268024"
                           z3="9.72574"
                           zFract="0.44544718"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.05519"
                           xFract="-0.18095722"
                           y3="3.46613"
                           yFract="0.77280652"
                           z3="12.3838"
                           zFract="0.57505751"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12531"
                           xFract="-0.05641235"
                           y3="4.20752"
                           yFract="0.93810645"
                           z3="8.47163"
                           zFract="0.38627425"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23081"
                           xFract="0.46032096"
                           y3="-0.26148"
                           yFract="-0.05829944"
                           z3="8.31679"
                           zFract="0.38613291"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.07619"
                           xFract="0.0700315"
                           y3="2.98352"
                           yFract="0.66520405"
                           z3="11.78523"
                           zFract="0.54469509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05871"
                           xFract="0.13762337"
                           y3="0.60377"
                           yFract="0.13461624"
                           z3="5.4119"
                           zFract="0.25110559"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35953"
                           xFract="0.14195292"
                           y3="2.82916"
                           yFract="0.63078803"
                           z3="5.53499"
                           zFract="0.24943905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6501"
                           xFract="0.63691957"
                           y3="0.61903"
                           yFract="0.1380186"
                           z3="5.47774"
                           zFract="0.24670694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92661"
                           xFract="0.63859283"
                           y3="2.82602"
                           yFract="0.63008794"
                           z3="5.69196"
                           zFract="0.24943803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22492"
                           xFract="0.28709466"
                           y3="1.28799"
                           yFract="0.28716957"
                           z3="7.62068"
                           zFract="0.35074082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51004"
                           xFract="0.28969948"
                           y3="3.50158"
                           yFract="0.78071044"
                           z3="7.84579"
                           zFract="0.3539495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82211"
                           xFract="0.78995998"
                           y3="1.28121"
                           yFract="0.28565791"
                           z3="7.78314"
                           zFract="0.35091784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10747"
                           xFract="0.79139284"
                           y3="3.50577"
                           yFract="0.78164464"
                           z3="7.8037"
                           zFract="0.34446306"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43687"
                           xFract="0.45178158"
                           y3="1.91483"
                           yFract="0.42692949"
                           z3="9.7258"
                           zFract="0.44545238"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.05122"
                           xFract="-0.181637"
                           y3="3.46534"
                           yFract="0.77263039"
                           z3="12.38106"
                           zFract="0.5749411"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12486"
                           xFract="-0.05657265"
                           y3="4.20818"
                           yFract="0.9382536"
                           z3="8.4731"
                           zFract="0.38634376"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23127"
                           xFract="0.46029106"
                           y3="-0.26041"
                           yFract="-0.05806088"
                           z3="8.31743"
                           zFract="0.38615997"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.0743"
                           xFract="0.0697283"
                           y3="2.98296"
                           yFract="0.6650792"
                           z3="11.78383"
                           zFract="0.54463547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05877"
                           xFract="0.13771383"
                           y3="0.60306"
                           yFract="0.13445794"
                           z3="5.41333"
                           zFract="0.25117402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35983"
                           xFract="0.14188764"
                           y3="2.83027"
                           yFract="0.63103551"
                           z3="5.53675"
                           zFract="0.24951931"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64768"
                           xFract="0.63634953"
                           y3="0.61995"
                           yFract="0.13822373"
                           z3="5.4780"
                           zFract="0.24672465"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92657"
                           xFract="0.63865173"
                           y3="2.82542"
                           yFract="0.62995416"
                           z3="5.69328"
                           zFract="0.24950138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22523"
                           xFract="0.2870813"
                           y3="1.28865"
                           yFract="0.28731673"
                           z3="7.62324"
                           zFract="0.35085953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51204"
                           xFract="0.28996175"
                           y3="3.5027"
                           yFract="0.78096015"
                           z3="7.84962"
                           zFract="0.35412244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82171"
                           xFract="0.78987154"
                           y3="1.28131"
                           yFract="0.2856802"
                           z3="7.7831"
                           zFract="0.35091695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10619"
                           xFract="0.79102987"
                           y3="3.50681"
                           yFract="0.78187652"
                           z3="7.80414"
                           zFract="0.34448576"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43456"
                           xFract="0.45120949"
                           y3="1.91596"
                           yFract="0.42718144"
                           z3="9.72591"
                           zFract="0.44546234"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.0433"
                           xFract="-0.18299269"
                           y3="3.46376"
                           yFract="0.77227811"
                           z3="12.37557"
                           zFract="0.57470774"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12395"
                           xFract="-0.05689518"
                           y3="4.2095"
                           yFract="0.93854791"
                           z3="8.47605"
                           zFract="0.38648327"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23221"
                           xFract="0.46023622"
                           y3="-0.25828"
                           yFract="-0.05758597"
                           z3="8.31871"
                           zFract="0.38621406"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.07051"
                           xFract="0.06911997"
                           y3="2.98184"
                           yFract="0.66482948"
                           z3="11.78102"
                           zFract="0.54451578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05882"
                           xFract="0.13771239"
                           y3="0.60316"
                           yFract="0.13448024"
                           z3="5.41356"
                           zFract="0.25118456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36015"
                           xFract="0.14192951"
                           y3="2.83045"
                           yFract="0.63107565"
                           z3="5.53689"
                           zFract="0.24952469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64736"
                           xFract="0.6362388"
                           y3="0.62039"
                           yFract="0.13832183"
                           z3="5.47802"
                           zFract="0.24672578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92635"
                           xFract="0.63863141"
                           y3="2.82522"
                           yFract="0.62990957"
                           z3="5.69341"
                           zFract="0.24950848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22534"
                           xFract="0.28704814"
                           y3="1.28914"
                           yFract="0.28742598"
                           z3="7.62396"
                           zFract="0.35089234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5124"
                           xFract="0.28998137"
                           y3="3.50315"
                           yFract="0.78106048"
                           z3="7.85085"
                           zFract="0.35417864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82154"
                           xFract="0.78982979"
                           y3="1.28139"
                           yFract="0.28569804"
                           z3="7.78297"
                           zFract="0.35091117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10612"
                           xFract="0.79098302"
                           y3="3.50711"
                           yFract="0.7819434"
                           z3="7.80441"
                           zFract="0.34449819"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43387"
                           xFract="0.45103167"
                           y3="1.91636"
                           yFract="0.42727062"
                           z3="9.72612"
                           zFract="0.44547357"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.04099"
                           xFract="-0.18335709"
                           y3="3.46302"
                           yFract="0.77211312"
                           z3="12.37331"
                           zFract="0.57460908"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12366"
                           xFract="-0.05700233"
                           y3="4.20996"
                           yFract="0.93865047"
                           z3="8.47685"
                           zFract="0.38652106"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23239"
                           xFract="0.46019439"
                           y3="-0.25759"
                           yFract="-0.05743213"
                           z3="8.31946"
                           zFract="0.38624775"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.06849"
                           xFract="0.06874833"
                           y3="2.98167"
                           yFract="0.66479158"
                           z3="11.78039"
                           zFract="0.54449219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0590"
                           xFract="0.1377172"
                           y3="0.60343"
                           yFract="0.13454044"
                           z3="5.41427"
                           zFract="0.25121706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36112"
                           xFract="0.14205929"
                           y3="2.83097"
                           yFract="0.63119158"
                           z3="5.53732"
                           zFract="0.2495413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64638"
                           xFract="0.63590274"
                           y3="0.62171"
                           yFract="0.13861614"
                           z3="5.47808"
                           zFract="0.24672923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92571"
                           xFract="0.63857321"
                           y3="2.82463"
                           yFract="0.62977802"
                           z3="5.69382"
                           zFract="0.24953064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22567"
                           xFract="0.28694535"
                           y3="1.29064"
                           yFract="0.28776042"
                           z3="7.62612"
                           zFract="0.35099073"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51349"
                           xFract="0.29003994"
                           y3="3.50452"
                           yFract="0.78136594"
                           z3="7.85452"
                           zFract="0.35434625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82102"
                           xFract="0.78970261"
                           y3="1.28163"
                           yFract="0.28575155"
                           z3="7.78258"
                           zFract="0.35089388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10591"
                           xFract="0.79084025"
                           y3="3.50803"
                           yFract="0.78214853"
                           z3="7.80522"
                           zFract="0.34453545"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43182"
                           xFract="0.45050096"
                           y3="1.91757"
                           yFract="0.4275404"
                           z3="9.72674"
                           zFract="0.4455067"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03407"
                           xFract="-0.18444837"
                           y3="3.4608"
                           yFract="0.77161815"
                           z3="12.36654"
                           zFract="0.57431356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12281"
                           xFract="-0.05731882"
                           y3="4.21133"
                           yFract="0.93895593"
                           z3="8.47924"
                           zFract="0.38663391"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23293"
                           xFract="0.46006778"
                           y3="-0.25551"
                           yFract="-0.05696838"
                           z3="8.32171"
                           zFract="0.3863488"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.06244"
                           xFract="0.06763533"
                           y3="2.98116"
                           yFract="0.66467787"
                           z3="11.7785"
                           zFract="0.54442139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05905"
                           xFract="0.1377091"
                           y3="0.60359"
                           yFract="0.13457611"
                           z3="5.41438"
                           zFract="0.25122184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36132"
                           xFract="0.14208685"
                           y3="2.83107"
                           yFract="0.63121388"
                           z3="5.53733"
                           zFract="0.24954103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64633"
                           xFract="0.6358642"
                           y3="0.62197"
                           yFract="0.1386741"
                           z3="5.47808"
                           zFract="0.24672894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92556"
                           xFract="0.63855198"
                           y3="2.82456"
                           yFract="0.62976241"
                           z3="5.69384"
                           zFract="0.24953213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2257"
                           xFract="0.28690117"
                           y3="1.29109"
                           yFract="0.28786075"
                           z3="7.62652"
                           zFract="0.35100875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51357"
                           xFract="0.2900132"
                           y3="3.5049"
                           yFract="0.78145066"
                           z3="7.85534"
                           zFract="0.35438405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82092"
                           xFract="0.78967328"
                           y3="1.28172"
                           yFract="0.28577162"
                           z3="7.78245"
                           zFract="0.35088789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1060"
                           xFract="0.79083432"
                           y3="3.50824"
                           yFract="0.78219535"
                           z3="7.80542"
                           zFract="0.34454427"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43139"
                           xFract="0.4503834"
                           y3="1.91788"
                           yFract="0.42760952"
                           z3="9.72699"
                           zFract="0.44551921"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03201"
                           xFract="-0.18480331"
                           y3="3.46041"
                           yFract="0.7715312"
                           z3="12.36508"
                           zFract="0.57425131"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12263"
                           xFract="-0.05738916"
                           y3="4.21165"
                           yFract="0.93902727"
                           z3="8.4797"
                           zFract="0.38665559"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23304"
                           xFract="0.46003796"
                           y3="-0.25505"
                           yFract="-0.05686581"
                           z3="8.32235"
                           zFract="0.38637789"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.06124"
                           xFract="0.06743554"
                           y3="2.98087"
                           yFract="0.66461321"
                           z3="11.77785"
                           zFract="0.54439469"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0592"
                           xFract="0.13768368"
                           y3="0.60408"
                           yFract="0.13468536"
                           z3="5.41472"
                           zFract="0.25123662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36194"
                           xFract="0.14217228"
                           y3="2.83138"
                           yFract="0.631283"
                           z3="5.53737"
                           zFract="0.2495406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64618"
                           xFract="0.63574968"
                           y3="0.62274"
                           yFract="0.13884578"
                           z3="5.47809"
                           zFract="0.24672856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9251"
                           xFract="0.63848638"
                           y3="2.82435"
                           yFract="0.62971559"
                           z3="5.69392"
                           zFract="0.24953758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22578"
                           xFract="0.2867667"
                           y3="1.29244"
                           yFract="0.28816174"
                           z3="7.62773"
                           zFract="0.35106331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51379"
                           xFract="0.28993246"
                           y3="3.50601"
                           yFract="0.78169815"
                           z3="7.85779"
                           zFract="0.35449707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82062"
                           xFract="0.78958751"
                           y3="1.28197"
                           yFract="0.28582736"
                           z3="7.78209"
                           zFract="0.35087137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10628"
                           xFract="0.79081737"
                           y3="3.50888"
                           yFract="0.78233804"
                           z3="7.80603"
                           zFract="0.34457116"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43008"
                           xFract="0.45002685"
                           y3="1.91881"
                           yFract="0.42781687"
                           z3="9.72775"
                           zFract="0.44555727"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02582"
                           xFract="-0.18586897"
                           y3="3.45923"
                           yFract="0.7712681"
                           z3="12.36069"
                           zFract="0.57406416"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12211"
                           xFract="-0.05759742"
                           y3="4.21262"
                           yFract="0.93924354"
                           z3="8.48109"
                           zFract="0.38672101"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23337"
                           xFract="0.45994849"
                           y3="-0.25367"
                           yFract="-0.05655813"
                           z3="8.32428"
                           zFract="0.38646563"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.05764"
                           xFract="0.06683618"
                           y3="2.9800"
                           yFract="0.66441924"
                           z3="11.77589"
                           zFract="0.54431412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05949"
                           xFract="0.13763201"
                           y3="0.60505"
                           yFract="0.13490163"
                           z3="5.41538"
                           zFract="0.25126528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36318"
                           xFract="0.14234315"
                           y3="2.8320"
                           yFract="0.63142123"
                           z3="5.53745"
                           zFract="0.24953976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64587"
                           xFract="0.6355176"
                           y3="0.62429"
                           yFract="0.13919137"
                           z3="5.47809"
                           zFract="0.24672686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9242"
                           xFract="0.63835792"
                           y3="2.82394"
                           yFract="0.62962418"
                           z3="5.69407"
                           zFract="0.24954794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22595"
                           xFract="0.28650081"
                           y3="1.29513"
                           yFract="0.2887615"
                           z3="7.63014"
                           zFract="0.35117196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51425"
                           xFract="0.28977261"
                           y3="3.50825"
                           yFract="0.78219758"
                           z3="7.8627"
                           zFract="0.35472351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82002"
                           xFract="0.78941598"
                           y3="1.28247"
                           yFract="0.28593884"
                           z3="7.78136"
                           zFract="0.35083784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10685"
                           xFract="0.7907843"
                           y3="3.51017"
                           yFract="0.78262566"
                           z3="7.80724"
                           zFract="0.34462441"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42748"
                           xFract="0.4493165"
                           y3="1.92068"
                           yFract="0.4282338"
                           z3="9.72927"
                           zFract="0.44563331"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01345"
                           xFract="-0.18799945"
                           y3="3.45688"
                           yFract="0.77074415"
                           z3="12.35191"
                           zFract="0.5736898"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12107"
                           xFract="-0.05801505"
                           y3="4.21457"
                           yFract="0.93967831"
                           z3="8.48386"
                           zFract="0.38685135"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23403"
                           xFract="0.45976955"
                           y3="-0.25091"
                           yFract="-0.05594276"
                           z3="8.32815"
                           zFract="0.38664159"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.05044"
                           xFract="0.06563746"
                           y3="2.97826"
                           yFract="0.66403129"
                           z3="11.77198"
                           zFract="0.54415344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05968"
                           xFract="0.13761876"
                           y3="0.6055"
                           yFract="0.13500196"
                           z3="5.41557"
                           zFract="0.25127294"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36321"
                           xFract="0.1423123"
                           y3="2.83233"
                           yFract="0.63149481"
                           z3="5.53743"
                           zFract="0.24953818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64626"
                           xFract="0.63559744"
                           y3="0.62425"
                           yFract="0.13918245"
                           z3="5.47816"
                           zFract="0.24672911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92424"
                           xFract="0.63831567"
                           y3="2.82439"
                           yFract="0.62972451"
                           z3="5.69416"
                           zFract="0.24955132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22575"
                           xFract="0.28636663"
                           y3="1.29599"
                           yFract="0.28895325"
                           z3="7.63047"
                           zFract="0.35118666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51398"
                           xFract="0.28961823"
                           y3="3.50917"
                           yFract="0.7824027"
                           z3="7.86397"
                           zFract="0.35478263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82003"
                           xFract="0.78936905"
                           y3="1.28291"
                           yFract="0.28603694"
                           z3="7.78117"
                           zFract="0.35082812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10711"
                           xFract="0.79077237"
                           y3="3.51073"
                           yFract="0.78275052"
                           z3="7.80753"
                           zFract="0.3446364"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42677"
                           xFract="0.4491015"
                           y3="1.92138"
                           yFract="0.42838988"
                           z3="9.73018"
                           zFract="0.4456771"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00936"
                           xFract="-0.188668"
                           y3="3.45578"
                           yFract="0.77049889"
                           z3="12.3485"
                           zFract="0.57354266"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12086"
                           xFract="-0.05813228"
                           y3="4.21526"
                           yFract="0.93983216"
                           z3="8.48441"
                           zFract="0.38687674"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23429"
                           xFract="0.45974096"
                           y3="-0.2502"
                           yFract="-0.05578446"
                           z3="8.3295"
                           zFract="0.3867033"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.04728"
                           xFract="0.0650743"
                           y3="2.97783"
                           yFract="0.66393541"
                           z3="11.77083"
                           zFract="0.54410906"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06024"
                           xFract="0.13757487"
                           y3="0.60687"
                           yFract="0.13530742"
                           z3="5.41612"
                           zFract="0.25129496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36329"
                           xFract="0.14221671"
                           y3="2.83333"
                           yFract="0.63171777"
                           z3="5.53736"
                           zFract="0.24953298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64742"
                           xFract="0.63583503"
                           y3="0.62413"
                           yFract="0.1391557"
                           z3="5.47835"
                           zFract="0.24673492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92438"
                           xFract="0.63819169"
                           y3="2.82575"
                           yFract="0.63002774"
                           z3="5.69444"
                           zFract="0.24956184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22515"
                           xFract="0.2859652"
                           y3="1.29856"
                           yFract="0.28952626"
                           z3="7.63147"
                           zFract="0.35123125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51317"
                           xFract="0.28915621"
                           y3="3.51192"
                           yFract="0.78301584"
                           z3="7.86781"
                           zFract="0.35496143"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82008"
                           xFract="0.78923211"
                           y3="1.28423"
                           yFract="0.28633125"
                           z3="7.78061"
                           zFract="0.35079937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1079"
                           xFract="0.79074074"
                           y3="3.51239"
                           yFract="0.78312063"
                           z3="7.80842"
                           zFract="0.34467331"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42463"
                           xFract="0.44845565"
                           y3="1.92347"
                           yFract="0.42885586"
                           z3="9.73292"
                           zFract="0.44580897"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99707"
                           xFract="-0.19067973"
                           y3="3.4525"
                           yFract="0.76976759"
                           z3="12.33827"
                           zFract="0.57310126"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12024"
                           xFract="-0.05848427"
                           y3="4.21735"
                           yFract="0.94029814"
                           z3="8.48606"
                           zFract="0.38695284"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23508"
                           xFract="0.45965491"
                           y3="-0.24805"
                           yFract="-0.0553051"
                           z3="8.33357"
                           zFract="0.38688933"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.03778"
                           xFract="0.06338094"
                           y3="2.97654"
                           yFract="0.6636478"
                           z3="11.76739"
                           zFract="0.54397643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06135"
                           xFract="0.13748516"
                           y3="0.60961"
                           yFract="0.13591833"
                           z3="5.41722"
                           zFract="0.25133905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36346"
                           xFract="0.14202634"
                           y3="2.83534"
                           yFract="0.63216592"
                           z3="5.53724"
                           zFract="0.24952348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64973"
                           xFract="0.63630716"
                           y3="0.6239"
                           yFract="0.13910442"
                           z3="5.47873"
                           zFract="0.24674655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92465"
                           xFract="0.63794402"
                           y3="2.82845"
                           yFract="0.63062973"
                           z3="5.69499"
                           zFract="0.24958249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22396"
                           xFract="0.28516317"
                           y3="1.30371"
                           yFract="0.2906745"
                           z3="7.63346"
                           zFract="0.35131991"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51156"
                           xFract="0.288233"
                           y3="3.51743"
                           yFract="0.78424435"
                           z3="7.87547"
                           zFract="0.35531804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82017"
                           xFract="0.78895742"
                           y3="1.28686"
                           yFract="0.28691763"
                           z3="7.77947"
                           zFract="0.35074097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10949"
                           xFract="0.7906783"
                           y3="3.51572"
                           yFract="0.78386309"
                           z3="7.81019"
                           zFract="0.34474661"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42035"
                           xFract="0.44716396"
                           y3="1.92765"
                           yFract="0.42978783"
                           z3="9.73841"
                           zFract="0.44607319"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.97248"
                           xFract="-0.1947029"
                           y3="3.44592"
                           yFract="0.76830051"
                           z3="12.3178"
                           zFract="0.57221806"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11901"
                           xFract="-0.05918741"
                           y3="4.22154"
                           yFract="0.94123234"
                           z3="8.48936"
                           zFract="0.38710498"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23665"
                           xFract="0.45948309"
                           y3="-0.24377"
                           yFract="-0.05435083"
                           z3="8.34171"
                           zFract="0.38726145"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.0188"
                           xFract="0.05999921"
                           y3="2.97395"
                           yFract="0.66307033"
                           z3="11.76051"
                           zFract="0.54371113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06094"
                           xFract="0.13751696"
                           y3="0.60861"
                           yFract="0.13569537"
                           z3="5.41681"
                           zFract="0.25132257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3634"
                           xFract="0.14209692"
                           y3="2.8346"
                           yFract="0.63200093"
                           z3="5.53728"
                           zFract="0.24952677"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64888"
                           xFract="0.63613284"
                           y3="0.62399"
                           yFract="0.13912448"
                           z3="5.47859"
                           zFract="0.24674226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92455"
                           xFract="0.63803575"
                           y3="2.82745"
                           yFract="0.63040677"
                           z3="5.69479"
                           zFract="0.24957501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2244"
                           xFract="0.28545814"
                           y3="1.30182"
                           yFract="0.2902531"
                           z3="7.63273"
                           zFract="0.35128738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51215"
                           xFract="0.28857141"
                           y3="3.51541"
                           yFract="0.78379397"
                           z3="7.87265"
                           zFract="0.35518675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82013"
                           xFract="0.78905742"
                           y3="1.28589"
                           yFract="0.28670136"
                           z3="7.77989"
                           zFract="0.35076251"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1089"
                           xFract="0.79069973"
                           y3="3.5145"
                           yFract="0.78359107"
                           z3="7.80954"
                           zFract="0.34471971"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42192"
                           xFract="0.44763853"
                           y3="1.92611"
                           yFract="0.42944447"
                           z3="9.73639"
                           zFract="0.44597599"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98152"
                           xFract="-0.19322398"
                           y3="3.44834"
                           yFract="0.76884008"
                           z3="12.32532"
                           zFract="0.57254249"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11946"
                           xFract="-0.05892938"
                           y3="4.2200"
                           yFract="0.94088898"
                           z3="8.48815"
                           zFract="0.3870492"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23607"
                           xFract="0.45954533"
                           y3="-0.24534"
                           yFract="-0.05470088"
                           z3="8.33872"
                           zFract="0.38712477"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.02578"
                           xFract="0.06124313"
                           y3="2.9749"
                           yFract="0.66328214"
                           z3="11.76304"
                           zFract="0.54380869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06059"
                           xFract="0.13754591"
                           y3="0.60774"
                           yFract="0.13550139"
                           z3="5.41647"
                           zFract="0.251309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36334"
                           xFract="0.14215529"
                           y3="2.83397"
                           yFract="0.63186046"
                           z3="5.53732"
                           zFract="0.24952988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64815"
                           xFract="0.63598393"
                           y3="0.62406"
                           yFract="0.13914009"
                           z3="5.47847"
                           zFract="0.24673859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92447"
                           xFract="0.63811469"
                           y3="2.8266"
                           yFract="0.63021725"
                           z3="5.69461"
                           zFract="0.24956818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22478"
                           xFract="0.28571264"
                           y3="1.30019"
                           yFract="0.28988968"
                           z3="7.6321"
                           zFract="0.3512593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51266"
                           xFract="0.28886437"
                           y3="3.51366"
                           yFract="0.78340379"
                           z3="7.87023"
                           zFract="0.3550741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8201"
                           xFract="0.7891438"
                           y3="1.28506"
                           yFract="0.2865163"
                           z3="7.78025"
                           zFract="0.35078095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1084"
                           xFract="0.79071968"
                           y3="3.51345"
                           yFract="0.78335697"
                           z3="7.80898"
                           zFract="0.3446965"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42327"
                           xFract="0.44804612"
                           y3="1.92479"
                           yFract="0.42915017"
                           z3="9.73466"
                           zFract="0.44589273"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98929"
                           xFract="-0.19195282"
                           y3="3.45042"
                           yFract="0.76930383"
                           z3="12.33179"
                           zFract="0.57282166"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11985"
                           xFract="-0.05870738"
                           y3="4.21868"
                           yFract="0.94059468"
                           z3="8.4871"
                           zFract="0.38700078"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23557"
                           xFract="0.45959971"
                           y3="-0.2467"
                           yFract="-0.0550041"
                           z3="8.33614"
                           zFract="0.38700684"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.03178"
                           xFract="0.06231204"
                           y3="2.97572"
                           yFract="0.66346497"
                           z3="11.76522"
                           zFract="0.5438928"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06087"
                           xFract="0.13754674"
                           y3="0.60822"
                           yFract="0.13560841"
                           z3="5.41663"
                           zFract="0.25131494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36326"
                           xFract="0.14209873"
                           y3="2.83434"
                           yFract="0.63194296"
                           z3="5.53738"
                           zFract="0.24953232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64873"
                           xFract="0.63612272"
                           y3="0.62382"
                           yFract="0.13908658"
                           z3="5.47859"
                           zFract="0.24674297"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92466"
                           xFract="0.63806146"
                           y3="2.82741"
                           yFract="0.63039785"
                           z3="5.69483"
                           zFract="0.24957665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22455"
                           xFract="0.28560043"
                           y3="1.3008"
                           yFract="0.29002568"
                           z3="7.63226"
                           zFract="0.35126649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51254"
                           xFract="0.28873788"
                           y3="3.51459"
                           yFract="0.78361114"
                           z3="7.87133"
                           zFract="0.35512476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8201"
                           xFract="0.78905384"
                           y3="1.28587"
                           yFract="0.2866969"
                           z3="7.78019"
                           zFract="0.35077677"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10834"
                           xFract="0.79062478"
                           y3="3.5142"
                           yFract="0.78352419"
                           z3="7.80927"
                           zFract="0.34470909"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42273"
                           xFract="0.44785732"
                           y3="1.92555"
                           yFract="0.42931962"
                           z3="9.73558"
                           zFract="0.4459364"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98409"
                           xFract="-0.19286484"
                           y3="3.44958"
                           yFract="0.76911655"
                           z3="12.32838"
                           zFract="0.57267728"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11966"
                           xFract="-0.05884073"
                           y3="4.21955"
                           yFract="0.94078865"
                           z3="8.48752"
                           zFract="0.38701967"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23587"
                           xFract="0.45958996"
                           y3="-0.24609"
                           yFract="-0.0548681"
                           z3="8.33732"
                           zFract="0.38706059"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.02883"
                           xFract="0.06182723"
                           y3="2.97495"
                           yFract="0.66329329"
                           z3="11.7636"
                           zFract="0.54382621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06143"
                           xFract="0.13754727"
                           y3="0.60919"
                           yFract="0.13582468"
                           z3="5.41697"
                           zFract="0.25132773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36308"
                           xFract="0.14198286"
                           y3="2.83507"
                           yFract="0.63210572"
                           z3="5.53749"
                           zFract="0.24953681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64988"
                           xFract="0.63639725"
                           y3="0.62335"
                           yFract="0.13898179"
                           z3="5.47884"
                           zFract="0.24675223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92504"
                           xFract="0.637955"
                           y3="2.82903"
                           yFract="0.63075904"
                           z3="5.69527"
                           zFract="0.24959359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2241"
                           xFract="0.28537904"
                           y3="1.30201"
                           yFract="0.29029547"
                           z3="7.63259"
                           zFract="0.35128132"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51229"
                           xFract="0.28848408"
                           y3="3.51644"
                           yFract="0.78402362"
                           z3="7.87353"
                           zFract="0.35522612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82008"
                           xFract="0.78887116"
                           y3="1.28748"
                           yFract="0.28705586"
                           z3="7.78008"
                           zFract="0.35076895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10822"
                           xFract="0.79043499"
                           y3="3.5157"
                           yFract="0.78385863"
                           z3="7.80984"
                           zFract="0.34473381"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42166"
                           xFract="0.44748275"
                           y3="1.92706"
                           yFract="0.42965629"
                           z3="9.7374"
                           zFract="0.44602278"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.97375"
                           xFract="-0.19467839"
                           y3="3.44791"
                           yFract="0.7687442"
                           z3="12.3216"
                           zFract="0.57239024"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11928"
                           xFract="-0.05910523"
                           y3="4.22127"
                           yFract="0.94117214"
                           z3="8.48835"
                           zFract="0.38705703"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23645"
                           xFract="0.45956993"
                           y3="-0.2449"
                           yFract="-0.05460278"
                           z3="8.33965"
                           zFract="0.38716679"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.02298"
                           xFract="0.06086618"
                           y3="2.97342"
                           yFract="0.66295216"
                           z3="11.76039"
                           zFract="0.5436943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06254"
                           xFract="0.13754863"
                           y3="0.61111"
                           yFract="0.13625276"
                           z3="5.41764"
                           zFract="0.25135291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36272"
                           xFract="0.14175111"
                           y3="2.83653"
                           yFract="0.63243124"
                           z3="5.53771"
                           zFract="0.24954578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65219"
                           xFract="0.63694824"
                           y3="0.62241"
                           yFract="0.13877221"
                           z3="5.47934"
                           zFract="0.24677071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92581"
                           xFract="0.63774403"
                           y3="2.83227"
                           yFract="0.63148143"
                           z3="5.69614"
                           zFract="0.24962698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22319"
                           xFract="0.28493323"
                           y3="1.30444"
                           yFract="0.29083726"
                           z3="7.63324"
                           zFract="0.35131054"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51181"
                           xFract="0.28798147"
                           y3="3.52013"
                           yFract="0.78484634"
                           z3="7.87793"
                           zFract="0.3554288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82005"
                           xFract="0.78850663"
                           y3="1.29071"
                           yFract="0.28777602"
                           z3="7.77985"
                           zFract="0.3507528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10798"
                           xFract="0.7900554"
                           y3="3.5187"
                           yFract="0.7845275"
                           z3="7.81099"
                           zFract="0.34478371"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41952"
                           xFract="0.44673251"
                           y3="1.93009"
                           yFract="0.43033185"
                           z3="9.74106"
                           zFract="0.44619646"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.95306"
                           xFract="-0.19830631"
                           y3="3.44456"
                           yFract="0.76799729"
                           z3="12.30805"
                           zFract="0.57181665"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11852"
                           xFract="-0.05963643"
                           y3="4.22473"
                           yFract="0.94194358"
                           z3="8.4900"
                           zFract="0.38713124"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23763"
                           xFract="0.4595315"
                           y3="-0.2425"
                           yFract="-0.05406767"
                           z3="8.34432"
                           zFract="0.38737956"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.01127"
                           xFract="0.05894104"
                           y3="2.97037"
                           yFract="0.66227214"
                           z3="11.75396"
                           zFract="0.54343001"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06184"
                           xFract="0.13754657"
                           y3="0.60991"
                           yFract="0.13598521"
                           z3="5.41722"
                           zFract="0.25133714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36295"
                           xFract="0.14189775"
                           y3="2.83561"
                           yFract="0.63222612"
                           z3="5.53757"
                           zFract="0.24954006"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65074"
                           xFract="0.63660238"
                           y3="0.6230"
                           yFract="0.13890375"
                           z3="5.47903"
                           zFract="0.24675929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92533"
                           xFract="0.63787669"
                           y3="2.83024"
                           yFract="0.63102882"
                           z3="5.69559"
                           zFract="0.24960582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22376"
                           xFract="0.28521224"
                           y3="1.30292"
                           yFract="0.29049836"
                           z3="7.63283"
                           zFract="0.3512921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51211"
                           xFract="0.28829713"
                           y3="3.51781"
                           yFract="0.78432907"
                           z3="7.87517"
                           zFract="0.35530167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82007"
                           xFract="0.78873595"
                           y3="1.28868"
                           yFract="0.28732342"
                           z3="7.77999"
                           zFract="0.35076273"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10813"
                           xFract="0.7902932"
                           y3="3.51682"
                           yFract="0.78410834"
                           z3="7.81027"
                           zFract="0.34475247"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42086"
                           xFract="0.44720259"
                           y3="1.92819"
                           yFract="0.42990823"
                           z3="9.73876"
                           zFract="0.44608732"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.96604"
                           xFract="-0.19603013"
                           y3="3.44666"
                           yFract="0.7684655"
                           z3="12.31656"
                           zFract="0.57217694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1190"
                           xFract="-0.05930263"
                           y3="4.22256"
                           yFract="0.94145976"
                           z3="8.48896"
                           zFract="0.38708445"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23689"
                           xFract="0.45955503"
                           y3="-0.2440"
                           yFract="-0.05440211"
                           z3="8.34139"
                           zFract="0.38724606"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.01862"
                           xFract="0.06014988"
                           y3="2.97228"
                           yFract="0.66269799"
                           z3="11.7580"
                           zFract="0.5435961"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06209"
                           xFract="0.13754715"
                           y3="0.61034"
                           yFract="0.13608109"
                           z3="5.41737"
                           zFract="0.25134277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36287"
                           xFract="0.14184564"
                           y3="2.83594"
                           yFract="0.63229969"
                           z3="5.53762"
                           zFract="0.24954209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65126"
                           xFract="0.63672624"
                           y3="0.62279"
                           yFract="0.13885693"
                           z3="5.47914"
                           zFract="0.24676332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9255"
                           xFract="0.63782959"
                           y3="2.83096"
                           yFract="0.63118936"
                           z3="5.69579"
                           zFract="0.24961356"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22356"
                           xFract="0.2851136"
                           y3="1.30346"
                           yFract="0.29061876"
                           z3="7.63298"
                           zFract="0.35129885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5120"
                           xFract="0.28818368"
                           y3="3.51864"
                           yFract="0.78451413"
                           z3="7.87616"
                           zFract="0.35534728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82006"
                           xFract="0.78865295"
                           y3="1.28941"
                           yFract="0.28748618"
                           z3="7.77994"
                           zFract="0.35075919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10807"
                           xFract="0.79020719"
                           y3="3.51749"
                           yFract="0.78425772"
                           z3="7.81053"
                           zFract="0.34476379"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42038"
                           xFract="0.44703427"
                           y3="1.92887"
                           yFract="0.43005984"
                           z3="9.73958"
                           zFract="0.44612623"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9614"
                           xFract="-0.19684388"
                           y3="3.44591"
                           yFract="0.76829828"
                           z3="12.31351"
                           zFract="0.57204777"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11882"
                           xFract="-0.05942295"
                           y3="4.22333"
                           yFract="0.94163144"
                           z3="8.48933"
                           zFract="0.38710112"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23716"
                           xFract="0.45954726"
                           y3="-0.24346"
                           yFract="-0.05428171"
                           z3="8.34244"
                           zFract="0.38729388"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.01599"
                           xFract="0.05971695"
                           y3="2.9716"
                           yFract="0.66254638"
                           z3="11.75655"
                           zFract="0.54353645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06197"
                           xFract="0.13754727"
                           y3="0.61013"
                           yFract="0.13603426"
                           z3="5.4173"
                           zFract="0.25134016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36291"
                           xFract="0.14187114"
                           y3="2.83578"
                           yFract="0.63226402"
                           z3="5.5376"
                           zFract="0.2495413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65101"
                           xFract="0.6366668"
                           y3="0.62289"
                           yFract="0.13887923"
                           z3="5.47908"
                           zFract="0.24676105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92542"
                           xFract="0.63785299"
                           y3="2.83061"
                           yFract="0.63111132"
                           z3="5.69569"
                           zFract="0.24960966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22366"
                           xFract="0.28516181"
                           y3="1.3032"
                           yFract="0.29056079"
                           z3="7.63291"
                           zFract="0.35129569"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51206"
                           xFract="0.28823971"
                           y3="3.51824"
                           yFract="0.78442494"
                           z3="7.87568"
                           zFract="0.35532515"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82006"
                           xFract="0.78869182"
                           y3="1.28906"
                           yFract="0.28740814"
                           z3="7.77997"
                           zFract="0.35076119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1081"
                           xFract="0.79024964"
                           y3="3.51716"
                           yFract="0.78418415"
                           z3="7.8104"
                           zFract="0.34475812"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42062"
                           xFract="0.44711732"
                           y3="1.92854"
                           yFract="0.42998627"
                           z3="9.73918"
                           zFract="0.44610723"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.96366"
                           xFract="-0.19644804"
                           y3="3.44628"
                           yFract="0.76838078"
                           z3="12.31499"
                           zFract="0.57211041"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11891"
                           xFract="-0.05936445"
                           y3="4.22296"
                           yFract="0.94154894"
                           z3="8.48915"
                           zFract="0.387093"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23703"
                           xFract="0.45955211"
                           y3="-0.24373"
                           yFract="-0.05434191"
                           z3="8.34193"
                           zFract="0.38727066"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.01726"
                           xFract="0.05992583"
                           y3="2.97193"
                           yFract="0.66261995"
                           z3="11.75726"
                           zFract="0.54356571"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0623"
                           xFract="0.13755887"
                           y3="0.6106"
                           yFract="0.13613906"
                           z3="5.41745"
                           zFract="0.2513455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36285"
                           xFract="0.14182289"
                           y3="2.83611"
                           yFract="0.6323376"
                           z3="5.53774"
                           zFract="0.24954752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65162"
                           xFract="0.63680361"
                           y3="0.62272"
                           yFract="0.13884132"
                           z3="5.47924"
                           zFract="0.24676712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92561"
                           xFract="0.63778755"
                           y3="2.83153"
                           yFract="0.63131644"
                           z3="5.69598"
                           zFract="0.24962125"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22349"
                           xFract="0.2850823"
                           y3="1.30362"
                           yFract="0.29065443"
                           z3="7.63301"
                           zFract="0.3513002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51208"
                           xFract="0.28815139"
                           y3="3.51907"
                           yFract="0.78461"
                           z3="7.87661"
                           zFract="0.35536755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81999"
                           xFract="0.78856611"
                           y3="1.29007"
                           yFract="0.28763333"
                           z3="7.78003"
                           zFract="0.35076253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10783"
                           xFract="0.79010082"
                           y3="3.51803"
                           yFract="0.78437812"
                           z3="7.81072"
                           zFract="0.34477253"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42022"
                           xFract="0.44695225"
                           y3="1.92933"
                           yFract="0.4301624"
                           z3="9.73996"
                           zFract="0.44614384"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.95877"
                           xFract="-0.19727126"
                           y3="3.44518"
                           yFract="0.76813552"
                           z3="12.31129"
                           zFract="0.57195191"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11872"
                           xFract="-0.05951003"
                           y3="4.22394"
                           yFract="0.94176744"
                           z3="8.48947"
                           zFract="0.387107"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23731"
                           xFract="0.45954627"
                           y3="-0.24319"
                           yFract="-0.05422151"
                           z3="8.34288"
                           zFract="0.38731374"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.01369"
                           xFract="0.05929784"
                           y3="2.97137"
                           yFract="0.66249509"
                           z3="11.75585"
                           zFract="0.54351047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06328"
                           xFract="0.13759173"
                           y3="0.61201"
                           yFract="0.13645343"
                           z3="5.41791"
                           zFract="0.25136201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3627"
                           xFract="0.14168394"
                           y3="2.8371"
                           yFract="0.63255833"
                           z3="5.53818"
                           zFract="0.24956705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65346"
                           xFract="0.63721709"
                           y3="0.6222"
                           yFract="0.13872539"
                           z3="5.4797"
                           zFract="0.24678437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92618"
                           xFract="0.63758899"
                           y3="2.83431"
                           yFract="0.63193627"
                           z3="5.69683"
                           zFract="0.24965504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2230"
                           xFract="0.28484652"
                           y3="1.30489"
                           yFract="0.29093759"
                           z3="7.63331"
                           zFract="0.35131364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51215"
                           xFract="0.28788616"
                           y3="3.52158"
                           yFract="0.78516963"
                           z3="7.87942"
                           zFract="0.35549565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81978"
                           xFract="0.78818788"
                           y3="1.29311"
                           yFract="0.28831113"
                           z3="7.7802"
                           zFract="0.35076607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10701"
                           xFract="0.78965463"
                           y3="3.52062"
                           yFract="0.78495559"
                           z3="7.81167"
                           zFract="0.34481537"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41904"
                           xFract="0.44645868"
                           y3="1.93172"
                           yFract="0.43069528"
                           z3="9.74227"
                           zFract="0.44625217"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.94409"
                           xFract="-0.19974504"
                           y3="3.4419"
                           yFract="0.76740422"
                           z3="12.30016"
                           zFract="0.57147497"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11815"
                           xFract="-0.05994675"
                           y3="4.22688"
                           yFract="0.94242295"
                           z3="8.49041"
                           zFract="0.38714805"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23817"
                           xFract="0.45953484"
                           y3="-0.24159"
                           yFract="-0.05386478"
                           z3="8.34571"
                           zFract="0.38744202"/>
                     <atom elementType="H"
                           id="a21"
                           x3="2.00295"
                           xFract="0.05740918"
                           y3="2.96968"
                           yFract="0.66211829"
                           z3="11.75162"
                           zFract="0.54334484"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06365"
                           xFract="0.1376044"
                           y3="0.61254"
                           yFract="0.1365716"
                           z3="5.41809"
                           zFract="0.25136854"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36264"
                           xFract="0.14163124"
                           y3="2.83747"
                           yFract="0.63264082"
                           z3="5.53835"
                           zFract="0.24957462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65415"
                           xFract="0.6373727"
                           y3="0.6220"
                           yFract="0.13868079"
                           z3="5.47987"
                           zFract="0.24679072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9264"
                           xFract="0.63751602"
                           y3="2.83535"
                           yFract="0.63216815"
                           z3="5.69715"
                           zFract="0.24966776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22281"
                           xFract="0.28475648"
                           y3="1.30537"
                           yFract="0.29104461"
                           z3="7.63343"
                           zFract="0.35131904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51218"
                           xFract="0.28778645"
                           y3="3.52253"
                           yFract="0.78538144"
                           z3="7.88048"
                           zFract="0.35554395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8197"
                           xFract="0.78804581"
                           y3="1.29425"
                           yFract="0.2885653"
                           z3="7.78027"
                           zFract="0.3507677"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1067"
                           xFract="0.78948586"
                           y3="3.5216"
                           yFract="0.78517409"
                           z3="7.81203"
                           zFract="0.3448316"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4186"
                           xFract="0.44627366"
                           y3="1.93262"
                           yFract="0.43089594"
                           z3="9.74315"
                           zFract="0.44629343"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93856"
                           xFract="-0.20067643"
                           y3="3.44066"
                           yFract="0.76712775"
                           z3="12.29597"
                           zFract="0.57129544"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11794"
                           xFract="-0.06011063"
                           y3="4.22799"
                           yFract="0.94267043"
                           z3="8.49077"
                           zFract="0.38716378"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23849"
                           xFract="0.45953006"
                           y3="-0.24099"
                           yFract="-0.053731"
                           z3="8.34678"
                           zFract="0.38749055"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.9989"
                           xFract="0.05669727"
                           y3="2.96904"
                           yFract="0.6619756"
                           z3="11.75003"
                           zFract="0.54328263"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06439"
                           xFract="0.13762863"
                           y3="0.61361"
                           yFract="0.13681016"
                           z3="5.41843"
                           zFract="0.25138065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36252"
                           xFract="0.14152586"
                           y3="2.83821"
                           yFract="0.63280581"
                           z3="5.53868"
                           zFract="0.24958929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65553"
                           xFract="0.6376828"
                           y3="0.62161"
                           yFract="0.13859384"
                           z3="5.48022"
                           zFract="0.2468039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92683"
                           xFract="0.63736703"
                           y3="2.83744"
                           yFract="0.63263413"
                           z3="5.69779"
                           zFract="0.2496932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22244"
                           xFract="0.28457944"
                           y3="1.30632"
                           yFract="0.29125642"
                           z3="7.63366"
                           zFract="0.35132937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51223"
                           xFract="0.28758621"
                           y3="3.52442"
                           yFract="0.78580283"
                           z3="7.8826"
                           zFract="0.35564061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81953"
                           xFract="0.78775861"
                           y3="1.29654"
                           yFract="0.28907588"
                           z3="7.78041"
                           zFract="0.35077097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10608"
                           xFract="0.78914943"
                           y3="3.52355"
                           yFract="0.78560886"
                           z3="7.81275"
                           zFract="0.34486408"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41771"
                           xFract="0.4459028"
                           y3="1.93441"
                           yFract="0.43129504"
                           z3="9.74489"
                           zFract="0.44637505"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9275"
                           xFract="-0.20254033"
                           y3="3.43819"
                           yFract="0.76657704"
                           z3="12.28759"
                           zFract="0.57093637"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11751"
                           xFract="-0.06044031"
                           y3="4.23021"
                           yFract="0.9431654"
                           z3="8.49148"
                           zFract="0.38719479"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23913"
                           xFract="0.45951941"
                           y3="-0.23978"
                           yFract="-0.05346122"
                           z3="8.34892"
                           zFract="0.38758758"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.99081"
                           xFract="0.0552754"
                           y3="2.96776"
                           yFract="0.66169021"
                           z3="11.74684"
                           zFract="0.5431577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06389"
                           xFract="0.13761304"
                           y3="0.61288"
                           yFract="0.1366474"
                           z3="5.4182"
                           zFract="0.25137247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3626"
                           xFract="0.14159686"
                           y3="2.83771"
                           yFract="0.63269433"
                           z3="5.53845"
                           zFract="0.24957905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65459"
                           xFract="0.6374722"
                           y3="0.62187"
                           yFract="0.13865181"
                           z3="5.47998"
                           zFract="0.24679486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92654"
                           xFract="0.63746867"
                           y3="2.83602"
                           yFract="0.63231753"
                           z3="5.69735"
                           zFract="0.24967566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22269"
                           xFract="0.28469996"
                           y3="1.30567"
                           yFract="0.2911115"
                           z3="7.6335"
                           zFract="0.35132219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5122"
                           xFract="0.28772257"
                           y3="3.52314"
                           yFract="0.78551744"
                           z3="7.88117"
                           zFract="0.35557541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81964"
                           xFract="0.78795202"
                           y3="1.29499"
                           yFract="0.28873029"
                           z3="7.78031"
                           zFract="0.35076852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1065"
                           xFract="0.78937723"
                           y3="3.52223"
                           yFract="0.78531455"
                           z3="7.81226"
                           zFract="0.34484197"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41831"
                           xFract="0.44615429"
                           y3="1.93319"
                           yFract="0.43102303"
                           z3="9.74371"
                           zFract="0.44631972"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93501"
                           xFract="-0.20127501"
                           y3="3.43987"
                           yFract="0.76695161"
                           z3="12.29328"
                           zFract="0.57118017"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1178"
                           xFract="-0.06021766"
                           y3="4.22871"
                           yFract="0.94283096"
                           z3="8.4910"
                           zFract="0.38717382"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23869"
                           xFract="0.45952542"
                           y3="-0.2406"
                           yFract="-0.05364405"
                           z3="8.34747"
                           zFract="0.38752185"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.99631"
                           xFract="0.05624209"
                           y3="2.96863"
                           yFract="0.66188419"
                           z3="11.74901"
                           zFract="0.54324269"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06391"
                           xFract="0.13761913"
                           y3="0.61286"
                           yFract="0.13664294"
                           z3="5.41821"
                           zFract="0.25137291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36285"
                           xFract="0.14166074"
                           y3="2.83757"
                           yFract="0.63266312"
                           z3="5.53873"
                           zFract="0.24959176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65453"
                           xFract="0.63740396"
                           y3="0.62238"
                           yFract="0.13876552"
                           z3="5.4800"
                           zFract="0.24679512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92636"
                           xFract="0.63744054"
                           y3="2.83596"
                           yFract="0.63230415"
                           z3="5.69737"
                           zFract="0.24967723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22289"
                           xFract="0.28476195"
                           y3="1.30546"
                           yFract="0.29106468"
                           z3="7.63348"
                           zFract="0.35132102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51233"
                           xFract="0.2877788"
                           y3="3.52286"
                           yFract="0.78545502"
                           z3="7.88078"
                           zFract="0.35555711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81948"
                           xFract="0.78789776"
                           y3="1.2952"
                           yFract="0.28877711"
                           z3="7.78059"
                           zFract="0.35078184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10637"
                           xFract="0.78933877"
                           y3="3.52235"
                           yFract="0.78534131"
                           z3="7.81236"
                           zFract="0.34484686"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41858"
                           xFract="0.44618983"
                           y3="1.93334"
                           yFract="0.43105647"
                           z3="9.74317"
                           zFract="0.44629323"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93545"
                           xFract="-0.20115219"
                           y3="3.43953"
                           yFract="0.7668758"
                           z3="12.29277"
                           zFract="0.57115542"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11781"
                           xFract="-0.0602446"
                           y3="4.22897"
                           yFract="0.94288893"
                           z3="8.49076"
                           zFract="0.38716204"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23859"
                           xFract="0.45951275"
                           y3="-0.24066"
                           yFract="-0.05365743"
                           z3="8.3470"
                           zFract="0.38750008"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.99516"
                           xFract="0.05598755"
                           y3="2.96892"
                           yFract="0.66194884"
                           z3="11.74926"
                           zFract="0.54325731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06394"
                           xFract="0.13762715"
                           y3="0.61284"
                           yFract="0.13663848"
                           z3="5.41823"
                           zFract="0.2513738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36317"
                           xFract="0.14174148"
                           y3="2.8374"
                           yFract="0.63262521"
                           z3="5.53908"
                           zFract="0.24960763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65446"
                           xFract="0.63731934"
                           y3="0.62302"
                           yFract="0.13890821"
                           z3="5.48002"
                           zFract="0.2467952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92615"
                           xFract="0.63740882"
                           y3="2.83588"
                           yFract="0.63228632"
                           z3="5.69738"
                           zFract="0.24967844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22314"
                           xFract="0.28483805"
                           y3="1.30521"
                           yFract="0.29100894"
                           z3="7.63345"
                           zFract="0.3513193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51249"
                           xFract="0.28784638"
                           y3="3.52253"
                           yFract="0.78538144"
                           z3="7.88031"
                           zFract="0.35553504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81928"
                           xFract="0.78783133"
                           y3="1.29545"
                           yFract="0.28883285"
                           z3="7.78093"
                           zFract="0.35079803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10621"
                           xFract="0.78929117"
                           y3="3.5225"
                           yFract="0.78537475"
                           z3="7.81249"
                           zFract="0.3448532"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41891"
                           xFract="0.44623364"
                           y3="1.93352"
                           yFract="0.4310966"
                           z3="9.74251"
                           zFract="0.44626086"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9360"
                           xFract="-0.20100032"
                           y3="3.43912"
                           yFract="0.76678439"
                           z3="12.29213"
                           zFract="0.57112435"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11782"
                           xFract="-0.06027932"
                           y3="4.2293"
                           yFract="0.94296251"
                           z3="8.49047"
                           zFract="0.38714779"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23846"
                           xFract="0.4594965"
                           y3="-0.24074"
                           yFract="-0.05367526"
                           z3="8.34642"
                           zFract="0.38747324"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.99374"
                           xFract="0.05567304"
                           y3="2.96928"
                           yFract="0.66202911"
                           z3="11.74957"
                           zFract="0.54327543"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06395"
                           xFract="0.13763464"
                           y3="0.61279"
                           yFract="0.13662734"
                           z3="5.41825"
                           zFract="0.2513748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36353"
                           xFract="0.14183329"
                           y3="2.8372"
                           yFract="0.63258062"
                           z3="5.53952"
                           zFract="0.24962767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65435"
                           xFract="0.63721145"
                           y3="0.6238"
                           yFract="0.13908212"
                           z3="5.48004"
                           zFract="0.24679516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92593"
                           xFract="0.63737851"
                           y3="2.83577"
                           yFract="0.63226179"
                           z3="5.69738"
                           zFract="0.24967925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22344"
                           xFract="0.28493381"
                           y3="1.30487"
                           yFract="0.29093313"
                           z3="7.63336"
                           zFract="0.35131476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51262"
                           xFract="0.28791927"
                           y3="3.5221"
                           yFract="0.78528557"
                           z3="7.87957"
                           zFract="0.3555005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81906"
                           xFract="0.7877577"
                           y3="1.29573"
                           yFract="0.28889528"
                           z3="7.78138"
                           zFract="0.35081941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10608"
                           xFract="0.78925271"
                           y3="3.52262"
                           yFract="0.78540151"
                           z3="7.81257"
                           zFract="0.34485714"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41938"
                           xFract="0.44630229"
                           y3="1.93372"
                           yFract="0.4311412"
                           z3="9.74164"
                           zFract="0.44621815"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93545"
                           xFract="-0.20111998"
                           y3="3.43924"
                           yFract="0.76681114"
                           z3="12.29216"
                           zFract="0.57112715"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11789"
                           xFract="-0.0603091"
                           y3="4.22969"
                           yFract="0.94304946"
                           z3="8.49002"
                           zFract="0.38712572"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23826"
                           xFract="0.45947227"
                           y3="-0.24087"
                           yFract="-0.05370425"
                           z3="8.34561"
                           zFract="0.38743585"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.99335"
                           xFract="0.05561097"
                           y3="2.96916"
                           yFract="0.66200235"
                           z3="11.74932"
                           zFract="0.54326497"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06398"
                           xFract="0.13765376"
                           y3="0.61267"
                           yFract="0.13660058"
                           z3="5.41831"
                           zFract="0.25137774"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36461"
                           xFract="0.14210762"
                           y3="2.83661"
                           yFract="0.63244908"
                           z3="5.54085"
                           zFract="0.24968825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65403"
                           xFract="0.63688748"
                           y3="0.62616"
                           yFract="0.1396083"
                           z3="5.48011"
                           zFract="0.24679544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92528"
                           xFract="0.6372895"
                           y3="2.83544"
                           yFract="0.63218821"
                           z3="5.69736"
                           zFract="0.24968074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22433"
                           xFract="0.28521693"
                           y3="1.30387"
                           yFract="0.29071017"
                           z3="7.63309"
                           zFract="0.35130113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51299"
                           xFract="0.28813074"
                           y3="3.52084"
                           yFract="0.78500464"
                           z3="7.87735"
                           zFract="0.35539686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81843"
                           xFract="0.78754372"
                           y3="1.29656"
                           yFract="0.28908034"
                           z3="7.7827"
                           zFract="0.35088208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1057"
                           xFract="0.78913816"
                           y3="3.52299"
                           yFract="0.785484"
                           z3="7.81281"
                           zFract="0.34486894"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42079"
                           xFract="0.44650824"
                           y3="1.93432"
                           yFract="0.43127497"
                           z3="9.73904"
                           zFract="0.44609049"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93382"
                           xFract="-0.2014762"
                           y3="3.43961"
                           yFract="0.76689364"
                           z3="12.29226"
                           zFract="0.57113595"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1181"
                           xFract="-0.06039844"
                           y3="4.23086"
                           yFract="0.94331032"
                           z3="8.48868"
                           zFract="0.38705998"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23765"
                           xFract="0.45939654"
                           y3="-0.24125"
                           yFract="-0.05378897"
                           z3="8.34317"
                           zFract="0.3873232"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.99215"
                           xFract="0.05541896"
                           y3="2.9688"
                           yFract="0.66192209"
                           z3="11.74856"
                           zFract="0.5432332"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06403"
                           xFract="0.1376912"
                           y3="0.61242"
                           yFract="0.13654484"
                           z3="5.41843"
                           zFract="0.25138367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36676"
                           xFract="0.14265322"
                           y3="2.83544"
                           yFract="0.63218821"
                           z3="5.54351"
                           zFract="0.24980941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.63624064"
                           y3="0.63087"
                           yFract="0.14065844"
                           z3="5.48025"
                           zFract="0.24679602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92397"
                           xFract="0.63711065"
                           y3="2.83477"
                           yFract="0.63203883"
                           z3="5.69731"
                           zFract="0.24968328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2261"
                           xFract="0.28578125"
                           y3="1.30187"
                           yFract="0.29026425"
                           z3="7.63256"
                           zFract="0.35127437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51375"
                           xFract="0.28855977"
                           y3="3.5183"
                           yFract="0.78443832"
                           z3="7.87291"
                           zFract="0.35518957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81716"
                           xFract="0.78711494"
                           y3="1.29821"
                           yFract="0.28944822"
                           z3="7.78535"
                           zFract="0.35100794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10493"
                           xFract="0.78890711"
                           y3="3.52373"
                           yFract="0.78564899"
                           z3="7.8133"
                           zFract="0.34489303"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4236"
                           xFract="0.44691711"
                           y3="1.93553"
                           yFract="0.43154475"
                           z3="9.73385"
                           zFract="0.44583565"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93055"
                           xFract="-0.20219168"
                           y3="3.44036"
                           yFract="0.76706086"
                           z3="12.29247"
                           zFract="0.57115403"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11851"
                           xFract="-0.06057795"
                           y3="4.23319"
                           yFract="0.94382982"
                           z3="8.48599"
                           zFract="0.38692807"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23643"
                           xFract="0.4592462"
                           y3="-0.24202"
                           yFract="-0.05396065"
                           z3="8.33829"
                           zFract="0.38709791"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.98977"
                           xFract="0.05503769"
                           y3="2.96809"
                           yFract="0.66176379"
                           z3="11.74705"
                           zFract="0.54317005"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0640"
                           xFract="0.13766874"
                           y3="0.61257"
                           yFract="0.13657829"
                           z3="5.41835"
                           zFract="0.25137974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36543"
                           xFract="0.14231612"
                           y3="2.83616"
                           yFract="0.63234874"
                           z3="5.54187"
                           zFract="0.24973472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65379"
                           xFract="0.63664117"
                           y3="0.62796"
                           yFract="0.14000963"
                           z3="5.48016"
                           zFract="0.24679548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.63721977"
                           y3="2.83518"
                           yFract="0.63213024"
                           z3="5.69734"
                           zFract="0.2496817"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22501"
                           xFract="0.28543391"
                           y3="1.3031"
                           yFract="0.29053849"
                           z3="7.63289"
                           zFract="0.35129102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51328"
                           xFract="0.28829454"
                           y3="3.51987"
                           yFract="0.78478837"
                           z3="7.87565"
                           zFract="0.35531749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81794"
                           xFract="0.78737902"
                           y3="1.29719"
                           yFract="0.2892208"
                           z3="7.78372"
                           zFract="0.35093054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1054"
                           xFract="0.78904906"
                           y3="3.52327"
                           yFract="0.78554643"
                           z3="7.8130"
                           zFract="0.3448783"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42187"
                           xFract="0.44666484"
                           y3="1.93479"
                           yFract="0.43137976"
                           z3="9.73705"
                           zFract="0.44599276"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93257"
                           xFract="-0.20175007"
                           y3="3.4399"
                           yFract="0.7669583"
                           z3="12.29234"
                           zFract="0.57114284"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11825"
                           xFract="-0.06046829"
                           y3="4.23175"
                           yFract="0.94350876"
                           z3="8.48765"
                           zFract="0.3870095"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23719"
                           xFract="0.45934093"
                           y3="-0.24155"
                           yFract="-0.05385586"
                           z3="8.3413"
                           zFract="0.38723685"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.99124"
                           xFract="0.05527301"
                           y3="2.96853"
                           yFract="0.66186189"
                           z3="11.74798"
                           zFract="0.54320893"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06378"
                           xFract="0.13761621"
                           y3="0.61266"
                           yFract="0.13659835"
                           z3="5.41839"
                           zFract="0.25138211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36523"
                           xFract="0.14225969"
                           y3="2.83632"
                           yFract="0.63238442"
                           z3="5.54233"
                           zFract="0.24975672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65376"
                           xFract="0.63660649"
                           y3="0.62822"
                           yFract="0.1400676"
                           z3="5.48018"
                           zFract="0.24679608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92526"
                           xFract="0.63729896"
                           y3="2.83532"
                           yFract="0.63216146"
                           z3="5.69726"
                           zFract="0.24967628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22489"
                           xFract="0.28542626"
                           y3="1.30296"
                           yFract="0.29050728"
                           z3="7.63242"
                           zFract="0.35126944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51267"
                           xFract="0.28817994"
                           y3="3.51984"
                           yFract="0.78478168"
                           z3="7.87407"
                           zFract="0.3552448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81836"
                           xFract="0.78744467"
                           y3="1.29733"
                           yFract="0.28925202"
                           z3="7.78409"
                           zFract="0.35094654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10587"
                           xFract="0.78916325"
                           y3="3.52306"
                           yFract="0.78549961"
                           z3="7.81254"
                           zFract="0.3448556"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42245"
                           xFract="0.44673366"
                           y3="1.93518"
                           yFract="0.43146672"
                           z3="9.73617"
                           zFract="0.44594894"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93211"
                           xFract="-0.20185677"
                           y3="3.44006"
                           yFract="0.76699397"
                           z3="12.29235"
                           zFract="0.57114437"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11874"
                           xFract="-0.06040354"
                           y3="4.23202"
                           yFract="0.94356896"
                           z3="8.48671"
                           zFract="0.38696331"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23668"
                           xFract="0.45927343"
                           y3="-0.24183"
                           yFract="-0.05391829"
                           z3="8.34016"
                           zFract="0.38718504"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.99021"
                           xFract="0.05508388"
                           y3="2.96844"
                           yFract="0.66184182"
                           z3="11.74767"
                           zFract="0.54319743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06314"
                           xFract="0.1374636"
                           y3="0.61292"
                           yFract="0.13665632"
                           z3="5.41851"
                           zFract="0.25138918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36462"
                           xFract="0.14208956"
                           y3="2.83679"
                           yFract="0.63248921"
                           z3="5.5437"
                           zFract="0.24982229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6537"
                           xFract="0.63651159"
                           y3="0.62897"
                           yFract="0.14023482"
                           z3="5.48024"
                           zFract="0.24679783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92671"
                           xFract="0.63753486"
                           y3="2.83572"
                           yFract="0.63225064"
                           z3="5.69702"
                           zFract="0.24966011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22452"
                           xFract="0.28540138"
                           y3="1.30254"
                           yFract="0.29041363"
                           z3="7.63101"
                           zFract="0.35120473"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51083"
                           xFract="0.28783199"
                           y3="3.51977"
                           yFract="0.78476607"
                           z3="7.86934"
                           zFract="0.35502721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81961"
                           xFract="0.78763969"
                           y3="1.29775"
                           yFract="0.28934566"
                           z3="7.78519"
                           zFract="0.35099409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10727"
                           xFract="0.78950388"
                           y3="3.52243"
                           yFract="0.78535914"
                           z3="7.81117"
                           zFract="0.34478802"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4242"
                           xFract="0.44693982"
                           y3="1.93637"
                           yFract="0.43173204"
                           z3="9.73352"
                           zFract="0.44581696"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93073"
                           xFract="-0.20217798"
                           y3="3.44055"
                           yFract="0.76710322"
                           z3="12.29239"
                           zFract="0.57114942"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12019"
                           xFract="-0.06021318"
                           y3="4.23283"
                           yFract="0.94374955"
                           z3="8.4839"
                           zFract="0.38682528"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23518"
                           xFract="0.45907895"
                           y3="-0.24269"
                           yFract="-0.05411003"
                           z3="8.33676"
                           zFract="0.3870305"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.98711"
                           xFract="0.05451344"
                           y3="2.96818"
                           yFract="0.66178385"
                           z3="11.74672"
                           zFract="0.54316202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06187"
                           xFract="0.13715921"
                           y3="0.61345"
                           yFract="0.13677449"
                           z3="5.41875"
                           zFract="0.25140328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3634"
                           xFract="0.1417493"
                           y3="2.83773"
                           yFract="0.63269879"
                           z3="5.54645"
                           zFract="0.2499539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65357"
                           xFract="0.63631765"
                           y3="0.63049"
                           yFract="0.14057372"
                           z3="5.48036"
                           zFract="0.24680132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92962"
                           xFract="0.6380086"
                           y3="2.83652"
                           yFract="0.63242901"
                           z3="5.69655"
                           zFract="0.24962822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22379"
                           xFract="0.28535354"
                           y3="1.3017"
                           yFract="0.29022635"
                           z3="7.62818"
                           zFract="0.35107481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50715"
                           xFract="0.28713608"
                           y3="3.51963"
                           yFract="0.78473486"
                           z3="7.85988"
                           zFract="0.35459203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82212"
                           xFract="0.78803165"
                           y3="1.29859"
                           yFract="0.28953294"
                           z3="7.78741"
                           zFract="0.35109012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11006"
                           xFract="0.79018431"
                           y3="3.52116"
                           yFract="0.78507598"
                           z3="7.80844"
                           zFract="0.34465337"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4277"
                           xFract="0.44735214"
                           y3="1.93875"
                           yFract="0.43226268"
                           z3="9.72822"
                           zFract="0.44555299"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92799"
                           xFract="-0.20281655"
                           y3="3.44153"
                           yFract="0.76732172"
                           z3="12.29245"
                           zFract="0.57115852"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12309"
                           xFract="-0.05983133"
                           y3="4.23444"
                           yFract="0.94410852"
                           z3="8.47828"
                           zFract="0.38654925"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23217"
                           xFract="0.45868806"
                           y3="-0.24441"
                           yFract="-0.05449353"
                           z3="8.32994"
                           zFract="0.3867205"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.98092"
                           xFract="0.0533767"
                           y3="2.96764"
                           yFract="0.66166346"
                           z3="11.74482"
                           zFract="0.5430912"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06271"
                           xFract="0.13736048"
                           y3="0.6131"
                           yFract="0.13669645"
                           z3="5.41859"
                           zFract="0.25139389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3642"
                           xFract="0.14197282"
                           y3="2.83711"
                           yFract="0.63256056"
                           z3="5.54464"
                           zFract="0.24986729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65366"
                           xFract="0.63644611"
                           y3="0.62949"
                           yFract="0.14035076"
                           z3="5.48028"
                           zFract="0.24679896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9277"
                           xFract="0.63769627"
                           y3="2.83599"
                           yFract="0.63231084"
                           z3="5.69686"
                           zFract="0.24964926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22427"
                           xFract="0.28538414"
                           y3="1.30226"
                           yFract="0.29035121"
                           z3="7.63005"
                           zFract="0.35116066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50958"
                           xFract="0.28759588"
                           y3="3.51972"
                           yFract="0.78475492"
                           z3="7.86614"
                           zFract="0.35488002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82046"
                           xFract="0.78777292"
                           y3="1.29803"
                           yFract="0.28940809"
                           z3="7.78594"
                           zFract="0.35102653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10821"
                           xFract="0.78973336"
                           y3="3.5220"
                           yFract="0.78526327"
                           z3="7.81025"
                           zFract="0.34474265"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42538"
                           xFract="0.44707799"
                           y3="1.93718"
                           yFract="0.43191264"
                           z3="9.73172"
                           zFract="0.44572733"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9298"
                           xFract="-0.20239443"
                           y3="3.44088"
                           yFract="0.7671768"
                           z3="12.29241"
                           zFract="0.5711525"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12117"
                           xFract="-0.0600848"
                           y3="4.23338"
                           yFract="0.94387218"
                           z3="8.4820"
                           zFract="0.38673195"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23416"
                           xFract="0.45894617"
                           y3="-0.24327"
                           yFract="-0.05423935"
                           z3="8.33445"
                           zFract="0.3869255"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.98501"
                           xFract="0.05412855"
                           y3="2.96799"
                           yFract="0.66174149"
                           z3="11.74607"
                           zFract="0.54313775"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06241"
                           xFract="0.1372736"
                           y3="0.61336"
                           yFract="0.13675442"
                           z3="5.41822"
                           zFract="0.25137688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3640"
                           xFract="0.14189528"
                           y3="2.83746"
                           yFract="0.63263859"
                           z3="5.5439"
                           zFract="0.24983239"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65373"
                           xFract="0.63648519"
                           y3="0.62926"
                           yFract="0.14029948"
                           z3="5.48014"
                           zFract="0.24679254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92835"
                           xFract="0.63777528"
                           y3="2.83641"
                           yFract="0.63240448"
                           z3="5.6964"
                           zFract="0.249625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22412"
                           xFract="0.28539513"
                           y3="1.3019"
                           yFract="0.29027094"
                           z3="7.62929"
                           zFract="0.35112586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50954"
                           xFract="0.28756371"
                           y3="3.51994"
                           yFract="0.78480397"
                           z3="7.86347"
                           zFract="0.35475388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82105"
                           xFract="0.7878159"
                           y3="1.29867"
                           yFract="0.28955078"
                           z3="7.78592"
                           zFract="0.35102282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10812"
                           xFract="0.78971263"
                           y3="3.52203"
                           yFract="0.78526996"
                           z3="7.80964"
                           zFract="0.3447141"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42602"
                           xFract="0.44713841"
                           y3="1.93775"
                           yFract="0.43203972"
                           z3="9.7310"
                           zFract="0.44569059"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92802"
                           xFract="-0.20281852"
                           y3="3.4416"
                           yFract="0.76733733"
                           z3="12.29293"
                           zFract="0.57118095"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12181"
                           xFract="-0.05995996"
                           y3="4.23337"
                           yFract="0.94386995"
                           z3="8.4809"
                           zFract="0.38667826"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23347"
                           xFract="0.45887608"
                           y3="-0.24384"
                           yFract="-0.05436644"
                           z3="8.33243"
                           zFract="0.3868332"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.98424"
                           xFract="0.0540541"
                           y3="2.96732"
                           yFract="0.66159211"
                           z3="11.7449"
                           zFract="0.54308592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0622"
                           xFract="0.13721301"
                           y3="0.61354"
                           yFract="0.13679456"
                           z3="5.41794"
                           zFract="0.25136398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36385"
                           xFract="0.14183741"
                           y3="2.83772"
                           yFract="0.63269656"
                           z3="5.54337"
                           zFract="0.2498074"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65379"
                           xFract="0.63651678"
                           y3="0.62908"
                           yFract="0.14025935"
                           z3="5.48004"
                           zFract="0.24678795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92883"
                           xFract="0.63783365"
                           y3="2.83672"
                           yFract="0.6324736"
                           z3="5.69607"
                           zFract="0.24960753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2240"
                           xFract="0.28540191"
                           y3="1.30163"
                           yFract="0.29021074"
                           z3="7.62873"
                           zFract="0.35110025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50951"
                           xFract="0.28754125"
                           y3="3.52009"
                           yFract="0.78483742"
                           z3="7.86151"
                           zFract="0.3546613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82148"
                           xFract="0.78784795"
                           y3="1.29913"
                           yFract="0.28965334"
                           z3="7.78589"
                           zFract="0.3510194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10805"
                           xFract="0.78969688"
                           y3="3.52205"
                           yFract="0.78527442"
                           z3="7.80919"
                           zFract="0.34469305"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42649"
                           xFract="0.44718152"
                           y3="1.93818"
                           yFract="0.4321356"
                           z3="9.73047"
                           zFract="0.44566352"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92672"
                           xFract="-0.2031276"
                           y3="3.44212"
                           yFract="0.76745327"
                           z3="12.29331"
                           zFract="0.57120175"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12227"
                           xFract="-0.05987103"
                           y3="4.23337"
                           yFract="0.94386995"
                           z3="8.48009"
                           zFract="0.38663874"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23296"
                           xFract="0.45882302"
                           y3="-0.24425"
                           yFract="-0.05445785"
                           z3="8.33096"
                           zFract="0.38676604"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.98367"
                           xFract="0.05399943"
                           y3="2.96682"
                           yFract="0.66148063"
                           z3="11.74404"
                           zFract="0.54304786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0623"
                           xFract="0.13724234"
                           y3="0.61345"
                           yFract="0.13677449"
                           z3="5.41808"
                           zFract="0.25137044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36392"
                           xFract="0.14186538"
                           y3="2.83759"
                           yFract="0.63266758"
                           z3="5.54363"
                           zFract="0.24981968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65376"
                           xFract="0.63650098"
                           y3="0.62917"
                           yFract="0.14027941"
                           z3="5.48009"
                           zFract="0.24679025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9286"
                           xFract="0.63780585"
                           y3="2.83657"
                           yFract="0.63244016"
                           z3="5.69623"
                           zFract="0.24961599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22406"
                           xFract="0.28539908"
                           y3="1.30176"
                           yFract="0.29023973"
                           z3="7.6290"
                           zFract="0.35111259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50952"
                           xFract="0.28755096"
                           y3="3.52002"
                           yFract="0.78482181"
                           z3="7.86246"
                           zFract="0.35470618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82127"
                           xFract="0.78783178"
                           y3="1.29891"
                           yFract="0.28960429"
                           z3="7.78591"
                           zFract="0.35102131"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10808"
                           xFract="0.78970379"
                           y3="3.52204"
                           yFract="0.78527219"
                           z3="7.80941"
                           zFract="0.34470335"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42626"
                           xFract="0.44716038"
                           y3="1.93797"
                           yFract="0.43208877"
                           z3="9.73073"
                           zFract="0.4456768"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92736"
                           xFract="-0.20297499"
                           y3="3.44186"
                           yFract="0.7673953"
                           z3="12.29312"
                           zFract="0.57119138"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12205"
                           xFract="-0.05991356"
                           y3="4.23337"
                           yFract="0.94386995"
                           z3="8.48048"
                           zFract="0.38665776"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23321"
                           xFract="0.45884914"
                           y3="-0.24405"
                           yFract="-0.05441326"
                           z3="8.33168"
                           zFract="0.38679894"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.98395"
                           xFract="0.05402691"
                           y3="2.96706"
                           yFract="0.66153414"
                           z3="11.74446"
                           zFract="0.54306645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06215"
                           xFract="0.1371878"
                           y3="0.61368"
                           yFract="0.13682577"
                           z3="5.41764"
                           zFract="0.25134975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36389"
                           xFract="0.14183626"
                           y3="2.8378"
                           yFract="0.6327144"
                           z3="5.54267"
                           zFract="0.24977415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65385"
                           xFract="0.63654615"
                           y3="0.62892"
                           yFract="0.14022367"
                           z3="5.47992"
                           zFract="0.24678239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92888"
                           xFract="0.63782666"
                           y3="2.83687"
                           yFract="0.63250705"
                           z3="5.6958"
                           zFract="0.24959441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22404"
                           xFract="0.28541631"
                           y3="1.30157"
                           yFract="0.29019736"
                           z3="7.62851"
                           zFract="0.35108986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50975"
                           xFract="0.2875821"
                           y3="3.52014"
                           yFract="0.78484857"
                           z3="7.86064"
                           zFract="0.35461951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82154"
                           xFract="0.78782623"
                           y3="1.29943"
                           yFract="0.28972023"
                           z3="7.78567"
                           zFract="0.35100835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10784"
                           xFract="0.78963962"
                           y3="3.5222"
                           yFract="0.78530786"
                           z3="7.80909"
                           zFract="0.34468869"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42655"
                           xFract="0.44717535"
                           y3="1.93834"
                           yFract="0.43217127"
                           z3="9.73038"
                           zFract="0.44565884"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92687"
                           xFract="-0.20308416"
                           y3="3.44199"
                           yFract="0.76742428"
                           z3="12.29311"
                           zFract="0.5711921"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1224"
                           xFract="-0.05983145"
                           y3="4.23324"
                           yFract="0.94384097"
                           z3="8.47986"
                           zFract="0.38662774"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23283"
                           xFract="0.45881565"
                           y3="-0.24441"
                           yFract="-0.05449353"
                           z3="8.33034"
                           zFract="0.38673745"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.98263"
                           xFract="0.05378837"
                           y3="2.96691"
                           yFract="0.6615007"
                           z3="11.7440"
                           zFract="0.54304882"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0617"
                           xFract="0.13702639"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.41633"
                           zFract="0.25128816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36379"
                           xFract="0.14175029"
                           y3="2.8384"
                           yFract="0.63284817"
                           z3="5.53978"
                           zFract="0.24963717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65412"
                           xFract="0.63668164"
                           y3="0.62817"
                           yFract="0.14005645"
                           z3="5.47943"
                           zFract="0.24675976"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92974"
                           xFract="0.63789408"
                           y3="2.83776"
                           yFract="0.63270548"
                           z3="5.6945"
                           zFract="0.24952915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22397"
                           xFract="0.28546608"
                           y3="1.3010"
                           yFract="0.29007028"
                           z3="7.62705"
                           zFract="0.35102218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51044"
                           xFract="0.28767329"
                           y3="3.52052"
                           yFract="0.78493329"
                           z3="7.85518"
                           zFract="0.35435945"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82235"
                           xFract="0.78781068"
                           y3="1.30098"
                           yFract="0.29006582"
                           z3="7.78498"
                           zFract="0.35097089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10713"
                           xFract="0.78944793"
                           y3="3.52269"
                           yFract="0.78541711"
                           z3="7.80813"
                           zFract="0.34464465"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42743"
                           xFract="0.4472222"
                           y3="1.93945"
                           yFract="0.43241875"
                           z3="9.72935"
                           zFract="0.44560588"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9254"
                           xFract="-0.20341167"
                           y3="3.44238"
                           yFract="0.76751124"
                           z3="12.29309"
                           zFract="0.57119475"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12345"
                           xFract="-0.05958403"
                           y3="4.23284"
                           yFract="0.94375178"
                           z3="8.47799"
                           zFract="0.38653721"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23167"
                           xFract="0.45871356"
                           y3="-0.24551"
                           yFract="-0.05473878"
                           z3="8.32632"
                           zFract="0.3865531"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.97869"
                           xFract="0.05307663"
                           y3="2.96646"
                           yFract="0.66140036"
                           z3="11.74264"
                           zFract="0.54299682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06156"
                           xFract="0.13697711"
                           y3="0.61455"
                           yFract="0.13701975"
                           z3="5.41594"
                           zFract="0.25126984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36376"
                           xFract="0.14172338"
                           y3="2.83859"
                           yFract="0.63289054"
                           z3="5.53891"
                           zFract="0.24959592"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6542"
                           xFract="0.63672265"
                           y3="0.62794"
                           yFract="0.14000517"
                           z3="5.47928"
                           zFract="0.24675284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92999"
                           xFract="0.63791353"
                           y3="2.83802"
                           yFract="0.63276345"
                           z3="5.69411"
                           zFract="0.2495096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22395"
                           xFract="0.2854811"
                           y3="1.30083"
                           yFract="0.29003237"
                           z3="7.62661"
                           zFract="0.35100177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51065"
                           xFract="0.28770167"
                           y3="3.52063"
                           yFract="0.78495782"
                           z3="7.85354"
                           zFract="0.35428133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82259"
                           xFract="0.78780488"
                           y3="1.30145"
                           yFract="0.29017061"
                           z3="7.78477"
                           zFract="0.35095951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10691"
                           xFract="0.78938874"
                           y3="3.52284"
                           yFract="0.78545056"
                           z3="7.80784"
                           zFract="0.34463136"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4277"
                           xFract="0.44723775"
                           y3="1.93978"
                           yFract="0.43249233"
                           z3="9.72904"
                           zFract="0.44558993"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92496"
                           xFract="-0.20350895"
                           y3="3.44249"
                           yFract="0.76753576"
                           z3="12.29308"
                           zFract="0.57119537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12376"
                           xFract="-0.05951077"
                           y3="4.23272"
                           yFract="0.94372503"
                           z3="8.47743"
                           zFract="0.38651011"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23132"
                           xFract="0.45868255"
                           y3="-0.24584"
                           yFract="-0.05481236"
                           z3="8.32511"
                           zFract="0.38649761"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.97751"
                           xFract="0.05286405"
                           y3="2.96632"
                           yFract="0.66136915"
                           z3="11.74223"
                           zFract="0.54298112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06165"
                           xFract="0.13696452"
                           y3="0.61482"
                           yFract="0.13707994"
                           z3="5.41532"
                           zFract="0.2512399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36396"
                           xFract="0.14176982"
                           y3="2.83852"
                           yFract="0.63287493"
                           z3="5.53797"
                           zFract="0.24955114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65428"
                           xFract="0.63672368"
                           y3="0.62807"
                           yFract="0.14003416"
                           z3="5.47908"
                           zFract="0.24674296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92964"
                           xFract="0.63784365"
                           y3="2.83804"
                           yFract="0.63276791"
                           z3="5.69354"
                           zFract="0.2494837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22427"
                           xFract="0.28548743"
                           y3="1.30133"
                           yFract="0.29014385"
                           z3="7.62632"
                           zFract="0.35098634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51044"
                           xFract="0.28768551"
                           y3="3.52041"
                           yFract="0.78490876"
                           z3="7.85236"
                           zFract="0.35422667"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82227"
                           xFract="0.78774079"
                           y3="1.30147"
                           yFract="0.29017507"
                           z3="7.78444"
                           zFract="0.35094484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10733"
                           xFract="0.78944551"
                           y3="3.52306"
                           yFract="0.78549961"
                           z3="7.80763"
                           zFract="0.34461988"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42768"
                           xFract="0.44721389"
                           y3="1.93996"
                           yFract="0.43253246"
                           z3="9.7287"
                           zFract="0.44557366"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9245"
                           xFract="-0.20360455"
                           y3="3.44255"
                           yFract="0.76754914"
                           z3="12.29313"
                           zFract="0.57119895"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12391"
                           xFract="-0.05946178"
                           y3="4.23254"
                           yFract="0.9436849"
                           z3="8.47695"
                           zFract="0.38648734"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23125"
                           xFract="0.4586679"
                           y3="-0.24583"
                           yFract="-0.05481013"
                           z3="8.32462"
                           zFract="0.38647469"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.97654"
                           xFract="0.05269985"
                           y3="2.96611"
                           yFract="0.66132233"
                           z3="11.74176"
                           zFract="0.54296211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0619"
                           xFract="0.13692512"
                           y3="0.61561"
                           yFract="0.13725608"
                           z3="5.41346"
                           zFract="0.25115016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36454"
                           xFract="0.14190306"
                           y3="2.83833"
                           yFract="0.63283257"
                           z3="5.53515"
                           zFract="0.24941682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65451"
                           xFract="0.63672372"
                           y3="0.62847"
                           yFract="0.14012334"
                           z3="5.47848"
                           zFract="0.24671334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92856"
                           xFract="0.6376293"
                           y3="2.83809"
                           yFract="0.63277906"
                           z3="5.69182"
                           zFract="0.24940564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22524"
                           xFract="0.28550726"
                           y3="1.30284"
                           yFract="0.29048052"
                           z3="7.62544"
                           zFract="0.35093953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50982"
                           xFract="0.28764006"
                           y3="3.51974"
                           yFract="0.78475938"
                           z3="7.84884"
                           zFract="0.35406361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8213"
                           xFract="0.78754438"
                           y3="1.30155"
                           yFract="0.2901929"
                           z3="7.78345"
                           zFract="0.35090083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10858"
                           xFract="0.78961498"
                           y3="3.52371"
                           yFract="0.78564453"
                           z3="7.80698"
                           zFract="0.34458454"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42761"
                           xFract="0.44713816"
                           y3="1.94052"
                           yFract="0.43265732"
                           z3="9.72769"
                           zFract="0.44552531"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92309"
                           xFract="-0.20389824"
                           y3="3.44274"
                           yFract="0.7675915"
                           z3="12.29328"
                           zFract="0.57120977"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12435"
                           xFract="-0.05931897"
                           y3="4.23202"
                           yFract="0.94356896"
                           z3="8.4755"
                           zFract="0.38641858"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23103"
                           xFract="0.45862093"
                           y3="-0.24579"
                           yFract="-0.05480121"
                           z3="8.32314"
                           zFract="0.38640547"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.97362"
                           xFract="0.0522053"
                           y3="2.96548"
                           yFract="0.66118186"
                           z3="11.74035"
                           zFract="0.54290511"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06196"
                           xFract="0.1369145"
                           y3="0.61581"
                           yFract="0.13730067"
                           z3="5.41301"
                           zFract="0.25112844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36468"
                           xFract="0.14193568"
                           y3="2.83828"
                           yFract="0.63282142"
                           z3="5.53447"
                           zFract="0.24938444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65456"
                           xFract="0.63672339"
                           y3="0.62856"
                           yFract="0.14014341"
                           z3="5.47834"
                           zFract="0.24670645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92831"
                           xFract="0.63757986"
                           y3="2.8381"
                           yFract="0.63278129"
                           z3="5.69141"
                           zFract="0.24938701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22547"
                           xFract="0.28551063"
                           y3="1.30321"
                           yFract="0.29056302"
                           z3="7.62522"
                           zFract="0.35092787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50967"
                           xFract="0.28762883"
                           y3="3.51958"
                           yFract="0.78472371"
                           z3="7.84799"
                           zFract="0.35402423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82107"
                           xFract="0.78749769"
                           y3="1.30157"
                           yFract="0.29019736"
                           z3="7.78321"
                           zFract="0.35089014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10888"
                           xFract="0.78965521"
                           y3="3.52387"
                           yFract="0.7856802"
                           z3="7.80682"
                           zFract="0.34457587"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42759"
                           xFract="0.44711875"
                           y3="1.94066"
                           yFract="0.43268853"
                           z3="9.72745"
                           zFract="0.44551381"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92275"
                           xFract="-0.20396842"
                           y3="3.44278"
                           yFract="0.76760042"
                           z3="12.29332"
                           zFract="0.57121257"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12445"
                           xFract="-0.0592852"
                           y3="4.23189"
                           yFract="0.94353997"
                           z3="8.47515"
                           zFract="0.386402"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23098"
                           xFract="0.45861015"
                           y3="-0.24578"
                           yFract="-0.05479898"
                           z3="8.32279"
                           zFract="0.3863891"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.97291"
                           xFract="0.05208469"
                           y3="2.96533"
                           yFract="0.66114842"
                           z3="11.74001"
                           zFract="0.54289138"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0622"
                           xFract="0.13691537"
                           y3="0.61622"
                           yFract="0.13739209"
                           z3="5.41239"
                           zFract="0.25109783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36456"
                           xFract="0.14192025"
                           y3="2.83821"
                           yFract="0.63280581"
                           z3="5.53374"
                           zFract="0.24935048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65456"
                           xFract="0.63670007"
                           y3="0.62877"
                           yFract="0.14019023"
                           z3="5.47818"
                           zFract="0.24669855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92801"
                           xFract="0.6375163"
                           y3="2.83815"
                           yFract="0.63279243"
                           z3="5.6911"
                           zFract="0.24937318"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22554"
                           xFract="0.2854964"
                           y3="1.30346"
                           yFract="0.29061876"
                           z3="7.62486"
                           zFract="0.35091028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5100"
                           xFract="0.28766153"
                           y3="3.51986"
                           yFract="0.78478614"
                           z3="7.84739"
                           zFract="0.35399452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82086"
                           xFract="0.78748819"
                           y3="1.30129"
                           yFract="0.29013494"
                           z3="7.78255"
                           zFract="0.3508601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1089"
                           xFract="0.78965574"
                           y3="3.5239"
                           yFract="0.78568689"
                           z3="7.80594"
                           zFract="0.34453427"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42723"
                           xFract="0.44704693"
                           y3="1.94068"
                           yFract="0.43269299"
                           z3="9.72702"
                           zFract="0.44549455"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92147"
                           xFract="-0.20421921"
                           y3="3.44281"
                           yFract="0.76760711"
                           z3="12.2937"
                           zFract="0.57123413"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12466"
                           xFract="-0.0592446"
                           y3="4.23189"
                           yFract="0.94353997"
                           z3="8.47484"
                           zFract="0.38638678"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23095"
                           xFract="0.45855326"
                           y3="-0.24532"
                           yFract="-0.05469642"
                           z3="8.3223"
                           zFract="0.38636531"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.97227"
                           xFract="0.0520276"
                           y3="2.96473"
                           yFract="0.66101464"
                           z3="11.73903"
                           zFract="0.54284802"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06224"
                           xFract="0.13691533"
                           y3="0.61629"
                           yFract="0.13740769"
                           z3="5.41227"
                           zFract="0.25109194"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36453"
                           xFract="0.14191556"
                           y3="2.8382"
                           yFract="0.63280358"
                           z3="5.5336"
                           zFract="0.24934399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65456"
                           xFract="0.63669563"
                           y3="0.62881"
                           yFract="0.14019915"
                           z3="5.47815"
                           zFract="0.24669707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92795"
                           xFract="0.63750359"
                           y3="2.83816"
                           yFract="0.63279466"
                           z3="5.69104"
                           zFract="0.24937051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22556"
                           xFract="0.28549471"
                           y3="1.30351"
                           yFract="0.29062991"
                           z3="7.6248"
                           zFract="0.35090731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51007"
                           xFract="0.2876684"
                           y3="3.51992"
                           yFract="0.78479951"
                           z3="7.84727"
                           zFract="0.35398856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82082"
                           xFract="0.78748601"
                           y3="1.30124"
                           yFract="0.29012379"
                           z3="7.78242"
                           zFract="0.35085417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1089"
                           xFract="0.78965574"
                           y3="3.5239"
                           yFract="0.78568689"
                           z3="7.80577"
                           zFract="0.34452625"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42716"
                           xFract="0.44703228"
                           y3="1.94069"
                           yFract="0.43269522"
                           z3="9.72694"
                           zFract="0.44549096"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92122"
                           xFract="-0.20426754"
                           y3="3.44281"
                           yFract="0.76760711"
                           z3="12.29377"
                           zFract="0.57123816"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1247"
                           xFract="-0.05923686"
                           y3="4.23189"
                           yFract="0.94353997"
                           z3="8.47478"
                           zFract="0.38638384"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23095"
                           xFract="0.45854327"
                           y3="-0.24523"
                           yFract="-0.05467635"
                           z3="8.32221"
                           zFract="0.38636092"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.97215"
                           xFract="0.05201662"
                           y3="2.96462"
                           yFract="0.66099012"
                           z3="11.73884"
                           zFract="0.54283959"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06238"
                           xFract="0.13691907"
                           y3="0.6165"
                           yFract="0.13745452"
                           z3="5.41199"
                           zFract="0.25107798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36442"
                           xFract="0.14189541"
                           y3="2.83819"
                           yFract="0.63280135"
                           z3="5.53332"
                           zFract="0.24933112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63668259"
                           y3="0.62891"
                           yFract="0.14022144"
                           z3="5.47807"
                           zFract="0.24669316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92783"
                           xFract="0.63747706"
                           y3="2.83819"
                           yFract="0.63280135"
                           z3="5.69096"
                           zFract="0.24936703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22553"
                           xFract="0.28548002"
                           y3="1.30359"
                           yFract="0.29064774"
                           z3="7.6246"
                           zFract="0.35089783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51032"
                           xFract="0.28769118"
                           y3="3.52015"
                           yFract="0.7848508"
                           z3="7.84712"
                           zFract="0.35398038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82077"
                           xFract="0.78749744"
                           y3="1.30105"
                           yFract="0.29008142"
                           z3="7.78202"
                           zFract="0.35083577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10884"
                           xFract="0.78964525"
                           y3="3.52389"
                           yFract="0.78568466"
                           z3="7.80523"
                           zFract="0.34450098"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42693"
                           xFract="0.44699004"
                           y3="1.94067"
                           yFract="0.43269076"
                           z3="9.72671"
                           zFract="0.44548081"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92083"
                           xFract="-0.20432184"
                           y3="3.44262"
                           yFract="0.76756475"
                           z3="12.29376"
                           zFract="0.57123913"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12481"
                           xFract="-0.05921782"
                           y3="4.23191"
                           yFract="0.94354443"
                           z3="8.47463"
                           zFract="0.38637641"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23096"
                           xFract="0.45851188"
                           y3="-0.24493"
                           yFract="-0.05460946"
                           z3="8.32196"
                           zFract="0.3863486"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.97141"
                           xFract="0.05189132"
                           y3="2.96446"
                           yFract="0.66095444"
                           z3="11.73849"
                           zFract="0.54282549"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06278"
                           xFract="0.13692643"
                           y3="0.61713"
                           yFract="0.13759498"
                           z3="5.41115"
                           zFract="0.25103617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36407"
                           xFract="0.14183218"
                           y3="2.83815"
                           yFract="0.63279243"
                           z3="5.53248"
                           zFract="0.24929259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65452"
                           xFract="0.63664125"
                           y3="0.62923"
                           yFract="0.14029279"
                           z3="5.47782"
                           zFract="0.24668092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92749"
                           xFract="0.63739911"
                           y3="2.8383"
                           yFract="0.63282588"
                           z3="5.69072"
                           zFract="0.24935651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22544"
                           xFract="0.28543486"
                           y3="1.30384"
                           yFract="0.29070348"
                           z3="7.62401"
                           zFract="0.35086986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51109"
                           xFract="0.28776453"
                           y3="3.52083"
                           yFract="0.78500241"
                           z3="7.84664"
                           zFract="0.3539544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82063"
                           xFract="0.78753035"
                           y3="1.30051"
                           yFract="0.28996103"
                           z3="7.78083"
                           zFract="0.35078097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10864"
                           xFract="0.78961325"
                           y3="3.52383"
                           yFract="0.78567129"
                           z3="7.8036"
                           zFract="0.34442481"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42622"
                           xFract="0.44685833"
                           y3="1.94062"
                           yFract="0.43267962"
                           z3="9.72603"
                           zFract="0.44545088"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.91966"
                           xFract="-0.20448473"
                           y3="3.44205"
                           yFract="0.76743766"
                           z3="12.29373"
                           zFract="0.57124204"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12513"
                           xFract="-0.05916262"
                           y3="4.23197"
                           yFract="0.94355781"
                           z3="8.4742"
                           zFract="0.38635511"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2310"
                           xFract="0.45841855"
                           y3="-0.24402"
                           yFract="-0.05440657"
                           z3="8.32122"
                           zFract="0.38631208"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.96919"
                           xFract="0.05151544"
                           y3="2.96398"
                           yFract="0.66084742"
                           z3="11.73745"
                           zFract="0.54278366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06359"
                           xFract="0.13694309"
                           y3="0.61839"
                           yFract="0.13787591"
                           z3="5.40947"
                           zFract="0.25095251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36338"
                           xFract="0.14170767"
                           y3="2.83807"
                           yFract="0.6327746"
                           z3="5.5308"
                           zFract="0.2492155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65445"
                           xFract="0.63655775"
                           y3="0.62986"
                           yFract="0.14043325"
                           z3="5.47732"
                           zFract="0.2466565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9268"
                           xFract="0.6372435"
                           y3="2.8385"
                           yFract="0.63287047"
                           z3="5.69023"
                           zFract="0.24933507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22526"
                           xFract="0.28534564"
                           y3="1.30433"
                           yFract="0.29081273"
                           z3="7.62284"
                           zFract="0.35081439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51262"
                           xFract="0.28790705"
                           y3="3.52221"
                           yFract="0.78531009"
                           z3="7.84569"
                           zFract="0.35390288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82033"
                           xFract="0.78759341"
                           y3="1.29942"
                           yFract="0.289718"
                           z3="7.77843"
                           zFract="0.35067049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10824"
                           xFract="0.78954814"
                           y3="3.52372"
                           yFract="0.78564676"
                           z3="7.80033"
                           zFract="0.34427196"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42481"
                           xFract="0.44659684"
                           y3="1.94052"
                           yFract="0.43265732"
                           z3="9.72467"
                           zFract="0.44539099"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.91731"
                           xFract="-0.20481355"
                           y3="3.44092"
                           yFract="0.76718572"
                           z3="12.29367"
                           zFract="0.57124788"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12577"
                           xFract="-0.05905332"
                           y3="4.2321"
                           yFract="0.94358679"
                           z3="8.47334"
                           zFract="0.3863125"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23108"
                           xFract="0.4582341"
                           y3="-0.24222"
                           yFract="-0.05400524"
                           z3="8.31974"
                           zFract="0.38623906"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.96476"
                           xFract="0.05076672"
                           y3="2.96301"
                           yFract="0.66063115"
                           z3="11.73537"
                           zFract="0.5427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06325"
                           xFract="0.13693622"
                           y3="0.61786"
                           yFract="0.13775774"
                           z3="5.41018"
                           zFract="0.25098786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36367"
                           xFract="0.1417604"
                           y3="2.8381"
                           yFract="0.63278129"
                           z3="5.53152"
                           zFract="0.24924856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65448"
                           xFract="0.63659353"
                           y3="0.62959"
                           yFract="0.14037306"
                           z3="5.47753"
                           zFract="0.24666677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92709"
                           xFract="0.63730957"
                           y3="2.83841"
                           yFract="0.6328504"
                           z3="5.69044"
                           zFract="0.24934428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22534"
                           xFract="0.28538443"
                           y3="1.30412"
                           yFract="0.29076591"
                           z3="7.62334"
                           zFract="0.35083809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51197"
                           xFract="0.28784581"
                           y3="3.52163"
                           yFract="0.78518078"
                           z3="7.84609"
                           zFract="0.35392459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82045"
                           xFract="0.78756552"
                           y3="1.29988"
                           yFract="0.28982056"
                           z3="7.77945"
                           zFract="0.35071747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10841"
                           xFract="0.78957545"
                           y3="3.52377"
                           yFract="0.78565791"
                           z3="7.80172"
                           zFract="0.34433693"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42541"
                           xFract="0.4467084"
                           y3="1.94056"
                           yFract="0.43266624"
                           z3="9.72524"
                           zFract="0.44541607"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.91831"
                           xFract="-0.20467353"
                           y3="3.4414"
                           yFract="0.76729274"
                           z3="12.2937"
                           zFract="0.57124561"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1255"
                           xFract="-0.05909997"
                           y3="4.23205"
                           yFract="0.94357565"
                           z3="8.47371"
                           zFract="0.38633081"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23104"
                           xFract="0.45831189"
                           y3="-0.24299"
                           yFract="-0.05417692"
                           z3="8.32037"
                           zFract="0.38627016"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.96664"
                           xFract="0.05108465"
                           y3="2.96342"
                           yFract="0.66072257"
                           z3="11.73625"
                           zFract="0.54273538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06327"
                           xFract="0.13693787"
                           y3="0.61788"
                           yFract="0.1377622"
                           z3="5.41006"
                           zFract="0.25098211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36362"
                           xFract="0.14171853"
                           y3="2.83839"
                           yFract="0.63284594"
                           z3="5.53161"
                           zFract="0.24925247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65447"
                           xFract="0.63658716"
                           y3="0.62963"
                           yFract="0.14038197"
                           z3="5.47732"
                           zFract="0.24665683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92702"
                           xFract="0.63728493"
                           y3="2.83851"
                           yFract="0.6328727"
                           z3="5.69035"
                           zFract="0.24934007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22526"
                           xFract="0.28533676"
                           y3="1.30441"
                           yFract="0.29083057"
                           z3="7.6231"
                           zFract="0.35082652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51197"
                           xFract="0.28783803"
                           y3="3.5217"
                           yFract="0.78519638"
                           z3="7.84614"
                           zFract="0.35392683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82046"
                           xFract="0.78757967"
                           y3="1.29977"
                           yFract="0.28979604"
                           z3="7.77904"
                           zFract="0.3506983"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10845"
                           xFract="0.78957763"
                           y3="3.52382"
                           yFract="0.78566906"
                           z3="7.80152"
                           zFract="0.3443273"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42502"
                           xFract="0.44663855"
                           y3="1.94051"
                           yFract="0.43265509"
                           z3="9.72473"
                           zFract="0.44539323"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.91771"
                           xFract="-0.20476177"
                           y3="3.44115"
                           yFract="0.767237"
                           z3="12.2937"
                           zFract="0.57124776"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12548"
                           xFract="-0.05909828"
                           y3="4.2320"
                           yFract="0.9435645"
                           z3="8.47337"
                           zFract="0.38631492"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23129"
                           xFract="0.45833245"
                           y3="-0.24274"
                           yFract="-0.05412118"
                           z3="8.32018"
                           zFract="0.38626007"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.9657"
                           xFract="0.05093068"
                           y3="2.96317"
                           yFract="0.66066683"
                           z3="11.73576"
                           zFract="0.54271541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06336"
                           xFract="0.1369486"
                           y3="0.61794"
                           yFract="0.13777558"
                           z3="5.40969"
                           zFract="0.2509643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36348"
                           xFract="0.14159706"
                           y3="2.83924"
                           yFract="0.63303546"
                           z3="5.53188"
                           zFract="0.24926418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65443"
                           xFract="0.63656832"
                           y3="0.62973"
                           yFract="0.14040427"
                           z3="5.47669"
                           zFract="0.24662707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92679"
                           xFract="0.63720936"
                           y3="2.83879"
                           yFract="0.63293513"
                           z3="5.69008"
                           zFract="0.24932754"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22501"
                           xFract="0.28519291"
                           y3="1.30527"
                           yFract="0.29102231"
                           z3="7.62238"
                           zFract="0.35079186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51197"
                           xFract="0.2878136"
                           y3="3.52192"
                           yFract="0.78524543"
                           z3="7.84628"
                           zFract="0.35393306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82047"
                           xFract="0.78761826"
                           y3="1.29944"
                           yFract="0.28972246"
                           z3="7.77783"
                           zFract="0.35064177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10856"
                           xFract="0.78958113"
                           y3="3.52398"
                           yFract="0.78570473"
                           z3="7.80094"
                           zFract="0.34429937"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42385"
                           xFract="0.44642902"
                           y3="1.94036"
                           yFract="0.43262165"
                           z3="9.72317"
                           zFract="0.44532331"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.91592"
                           xFract="-0.20502564"
                           y3="3.44041"
                           yFract="0.76707201"
                           z3="12.29373"
                           zFract="0.57125557"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12541"
                           xFract="-0.05909516"
                           y3="4.23185"
                           yFract="0.94353105"
                           z3="8.47236"
                           zFract="0.38626775"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23202"
                           xFract="0.45839029"
                           y3="-0.24199"
                           yFract="-0.05395396"
                           z3="8.31959"
                           zFract="0.38622889"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.96289"
                           xFract="0.05046962"
                           y3="2.96243"
                           yFract="0.66050184"
                           z3="11.73428"
                           zFract="0.54265497"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06352"
                           xFract="0.13696621"
                           y3="0.61806"
                           yFract="0.13780233"
                           z3="5.40895"
                           zFract="0.25092875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36319"
                           xFract="0.14134997"
                           y3="2.84096"
                           yFract="0.63341895"
                           z3="5.53241"
                           zFract="0.24928714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65436"
                           xFract="0.63653257"
                           y3="0.62993"
                           yFract="0.14044886"
                           z3="5.47542"
                           zFract="0.24656706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92634"
                           xFract="0.63706017"
                           y3="2.83935"
                           yFract="0.63305999"
                           z3="5.68954"
                           zFract="0.24930244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22453"
                           xFract="0.28491019"
                           y3="1.30698"
                           yFract="0.29140357"
                           z3="7.62095"
                           zFract="0.35072296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51198"
                           xFract="0.28776777"
                           y3="3.52235"
                           yFract="0.78534131"
                           z3="7.84656"
                           zFract="0.35394552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8205"
                           xFract="0.78769736"
                           y3="1.29878"
                           yFract="0.28957531"
                           z3="7.77541"
                           zFract="0.35052868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10879"
                           xFract="0.78959116"
                           y3="3.52429"
                           yFract="0.78577385"
                           z3="7.79977"
                           zFract="0.34424302"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42152"
                           xFract="0.44601299"
                           y3="1.94005"
                           yFract="0.43255253"
                           z3="9.72007"
                           zFract="0.44518438"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.91234"
                           xFract="-0.20555227"
                           y3="3.43892"
                           yFract="0.7667398"
                           z3="12.29379"
                           zFract="0.57127122"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12528"
                           xFract="-0.05908586"
                           y3="4.23154"
                           yFract="0.94346194"
                           z3="8.47033"
                           zFract="0.38617293"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23347"
                           xFract="0.45850402"
                           y3="-0.24049"
                           yFract="-0.05361952"
                           z3="8.31842"
                           zFract="0.38616704"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.95727"
                           xFract="0.04954859"
                           y3="2.96094"
                           yFract="0.66016963"
                           z3="11.73132"
                           zFract="0.54253411"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06351"
                           xFract="0.13696094"
                           y3="0.61809"
                           yFract="0.13780902"
                           z3="5.40892"
                           zFract="0.25092731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36327"
                           xFract="0.14133323"
                           y3="2.84125"
                           yFract="0.63348361"
                           z3="5.53246"
                           zFract="0.24928878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65429"
                           xFract="0.6365046"
                           y3="0.63006"
                           yFract="0.14047785"
                           z3="5.4752"
                           zFract="0.24655667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92635"
                           xFract="0.63705211"
                           y3="2.83944"
                           yFract="0.63308005"
                           z3="5.68944"
                           zFract="0.24929755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22441"
                           xFract="0.284867"
                           y3="1.30716"
                           yFract="0.29144371"
                           z3="7.62058"
                           zFract="0.35070556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51223"
                           xFract="0.28780944"
                           y3="3.52241"
                           yFract="0.78535468"
                           z3="7.84672"
                           zFract="0.35395224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82055"
                           xFract="0.78768814"
                           y3="1.29895"
                           yFract="0.28961321"
                           z3="7.77485"
                           zFract="0.35050185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10853"
                           xFract="0.78952424"
                           y3="3.52444"
                           yFract="0.78580729"
                           z3="7.79979"
                           zFract="0.34424446"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42095"
                           xFract="0.44589835"
                           y3="1.94009"
                           yFract="0.43256145"
                           z3="9.71947"
                           zFract="0.44515767"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.91089"
                           xFract="-0.2058015"
                           y3="3.43864"
                           yFract="0.76667737"
                           z3="12.29385"
                           zFract="0.5712787"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12512"
                           xFract="-0.05912124"
                           y3="4.23158"
                           yFract="0.94347085"
                           z3="8.46997"
                           zFract="0.38615635"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23377"
                           xFract="0.45854647"
                           y3="-0.24035"
                           yFract="-0.05358831"
                           z3="8.31812"
                           zFract="0.38615179"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.95617"
                           xFract="0.04939812"
                           y3="2.96038"
                           yFract="0.66004477"
                           z3="11.73037"
                           zFract="0.54249343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="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="0.13695457"
                           y3="0.61813"
                           yFract="0.13781794"
                           z3="5.40889"
                           zFract="0.25092586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36336"
                           xFract="0.1413162"
                           y3="2.84156"
                           yFract="0.63355273"
                           z3="5.5325"
                           zFract="0.24928989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65421"
                           xFract="0.63647248"
                           y3="0.63021"
                           yFract="0.14051129"
                           z3="5.47496"
                           zFract="0.24654533"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92637"
                           xFract="0.63704598"
                           y3="2.83953"
                           yFract="0.63310012"
                           z3="5.68932"
                           zFract="0.24929168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22428"
                           xFract="0.28481966"
                           y3="1.30736"
                           yFract="0.2914883"
                           z3="7.62016"
                           zFract="0.3506858"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51251"
                           xFract="0.28785469"
                           y3="3.52249"
                           yFract="0.78537252"
                           z3="7.8469"
                           zFract="0.35395978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82061"
                           xFract="0.78768086"
                           y3="1.29912"
                           yFract="0.28965111"
                           z3="7.77424"
                           zFract="0.35047263"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10825"
                           xFract="0.78945233"
                           y3="3.5246"
                           yFract="0.78584297"
                           z3="7.79981"
                           zFract="0.34424595"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42032"
                           xFract="0.44577211"
                           y3="1.94013"
                           yFract="0.43257037"
                           z3="9.71882"
                           zFract="0.44512878"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9093"
                           xFract="-0.20607447"
                           y3="3.43833"
                           yFract="0.76660825"
                           z3="12.29392"
                           zFract="0.57128711"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12494"
                           xFract="-0.05916159"
                           y3="4.23163"
                           yFract="0.943482"
                           z3="8.46958"
                           zFract="0.3861384"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2341"
                           xFract="0.4585925"
                           y3="-0.24019"
                           yFract="-0.05355264"
                           z3="8.3178"
                           zFract="0.38613548"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.95497"
                           xFract="0.04923499"
                           y3="2.95976"
                           yFract="0.65990654"
                           z3="11.72934"
                           zFract="0.54244936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06348"
                           xFract="0.13694626"
                           y3="0.61817"
                           yFract="0.13782686"
                           z3="5.40892"
                           zFract="0.25092727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36346"
                           xFract="0.14131887"
                           y3="2.84171"
                           yFract="0.63358617"
                           z3="5.5325"
                           zFract="0.24928935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65414"
                           xFract="0.6364445"
                           y3="0.63034"
                           yFract="0.14054028"
                           z3="5.47485"
                           zFract="0.24654013"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92643"
                           xFract="0.63705203"
                           y3="2.83958"
                           yFract="0.63311127"
                           z3="5.68925"
                           zFract="0.24928812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2242"
                           xFract="0.28479864"
                           y3="1.30741"
                           yFract="0.29149945"
                           z3="7.61989"
                           zFract="0.35067322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51274"
                           xFract="0.28789471"
                           y3="3.52253"
                           yFract="0.78538144"
                           z3="7.84704"
                           zFract="0.35396565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82066"
                           xFract="0.78766832"
                           y3="1.29932"
                           yFract="0.2896957"
                           z3="7.77389"
                           zFract="0.35045565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10801"
                           xFract="0.78939372"
                           y3="3.52471"
                           yFract="0.78586749"
                           z3="7.7999"
                           zFract="0.3442507"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41991"
                           xFract="0.44568618"
                           y3="1.94019"
                           yFract="0.43258374"
                           z3="9.71847"
                           zFract="0.44511336"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.90847"
                           xFract="-0.20619495"
                           y3="3.43797"
                           yFract="0.76652799"
                           z3="12.29374"
                           zFract="0.57128162"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1248"
                           xFract="-0.05919976"
                           y3="4.23173"
                           yFract="0.9435043"
                           z3="8.46937"
                           zFract="0.38612873"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23427"
                           xFract="0.45862203"
                           y3="-0.24016"
                           yFract="-0.05354595"
                           z3="8.31761"
                           zFract="0.38612599"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.95384"
                           xFract="0.04904984"
                           y3="2.95946"
                           yFract="0.65983965"
                           z3="11.72879"
                           zFract="0.54242719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06341"
                           xFract="0.13692051"
                           y3="0.61828"
                           yFract="0.13785138"
                           z3="5.4090"
                           zFract="0.25093106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36376"
                           xFract="0.14132689"
                           y3="2.84216"
                           yFract="0.6336865"
                           z3="5.53249"
                           zFract="0.24928726"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65395"
                           xFract="0.63636668"
                           y3="0.63071"
                           yFract="0.14062277"
                           z3="5.4745"
                           zFract="0.24652356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92661"
                           xFract="0.63706906"
                           y3="2.83974"
                           yFract="0.63314694"
                           z3="5.68903"
                           zFract="0.24927696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22395"
                           xFract="0.28473365"
                           y3="1.30756"
                           yFract="0.29153289"
                           z3="7.61907"
                           zFract="0.35063503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51341"
                           xFract="0.28800869"
                           y3="3.52267"
                           yFract="0.78541265"
                           z3="7.84745"
                           zFract="0.35398282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82078"
                           xFract="0.78762599"
                           y3="1.29991"
                           yFract="0.28982725"
                           z3="7.77283"
                           zFract="0.35040434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10728"
                           xFract="0.78921594"
                           y3="3.52504"
                           yFract="0.78594107"
                           z3="7.80018"
                           zFract="0.34426546"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41867"
                           xFract="0.44542535"
                           y3="1.94038"
                           yFract="0.43262611"
                           z3="9.71744"
                           zFract="0.44506805"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.90597"
                           xFract="-0.20656055"
                           y3="3.43691"
                           yFract="0.76629165"
                           z3="12.29321"
                           zFract="0.57126561"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12435"
                           xFract="-0.05931897"
                           y3="4.23202"
                           yFract="0.94356896"
                           z3="8.46874"
                           zFract="0.38609984"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23478"
                           xFract="0.45871064"
                           y3="-0.24007"
                           yFract="-0.05352588"
                           z3="8.31705"
                           zFract="0.38609796"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.95046"
                           xFract="0.04849412"
                           y3="2.95858"
                           yFract="0.65964344"
                           z3="11.72715"
                           zFract="0.54236109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06327"
                           xFract="0.13686901"
                           y3="0.6185"
                           yFract="0.13790044"
                           z3="5.40915"
                           zFract="0.25093817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36435"
                           xFract="0.14133989"
                           y3="2.84307"
                           yFract="0.63388939"
                           z3="5.53246"
                           zFract="0.24928262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65356"
                           xFract="0.63620909"
                           y3="0.63145"
                           yFract="0.14078776"
                           z3="5.47381"
                           zFract="0.24649092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92697"
                           xFract="0.63710533"
                           y3="2.84004"
                           yFract="0.63321383"
                           z3="5.68858"
                           zFract="0.24925421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22346"
                           xFract="0.28460671"
                           y3="1.30785"
                           yFract="0.29159755"
                           z3="7.61744"
                           zFract="0.3505591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51475"
                           xFract="0.28823777"
                           y3="3.52294"
                           yFract="0.78547285"
                           z3="7.84827"
                           zFract="0.35401716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82104"
                           xFract="0.78754631"
                           y3="1.30108"
                           yFract="0.29008811"
                           z3="7.77071"
                           zFract="0.35030168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10583"
                           xFract="0.78886009"
                           y3="3.52572"
                           yFract="0.78609268"
                           z3="7.80073"
                           zFract="0.34429444"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4162"
                           xFract="0.44490673"
                           y3="1.94075"
                           yFract="0.4327086"
                           z3="9.71538"
                           zFract="0.44497743"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.90097"
                           xFract="-0.20729063"
                           y3="3.43478"
                           yFract="0.76581675"
                           z3="12.29214"
                           zFract="0.57123314"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12345"
                           xFract="-0.05955738"
                           y3="4.2326"
                           yFract="0.94369827"
                           z3="8.46747"
                           zFract="0.38604159"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2358"
                           xFract="0.45888784"
                           y3="-0.23989"
                           yFract="-0.05348575"
                           z3="8.31592"
                           zFract="0.38604144"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.94368"
                           xFract="0.04737993"
                           y3="2.95681"
                           yFract="0.6592488"
                           z3="11.72386"
                           zFract="0.54222849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06332"
                           xFract="0.13688756"
                           y3="0.61842"
                           yFract="0.1378826"
                           z3="5.4091"
                           zFract="0.2509358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36415"
                           xFract="0.14133676"
                           y3="2.84275"
                           yFract="0.63381805"
                           z3="5.53247"
                           zFract="0.24928421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65369"
                           xFract="0.63626199"
                           y3="0.6312"
                           yFract="0.14073202"
                           z3="5.47405"
                           zFract="0.24650228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92685"
                           xFract="0.63709435"
                           y3="2.83993"
                           yFract="0.6331893"
                           z3="5.68873"
                           zFract="0.24926181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22363"
                           xFract="0.28465068"
                           y3="1.30775"
                           yFract="0.29157525"
                           z3="7.6180"
                           zFract="0.35058518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51428"
                           xFract="0.28815801"
                           y3="3.52284"
                           yFract="0.78545056"
                           z3="7.84799"
                           zFract="0.35400549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82095"
                           xFract="0.78757334"
                           y3="1.30068"
                           yFract="0.28999893"
                           z3="7.77144"
                           zFract="0.35033702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10633"
                           xFract="0.78898341"
                           y3="3.52548"
                           yFract="0.78603917"
                           z3="7.80054"
                           zFract="0.34428444"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41706"
                           xFract="0.44508743"
                           y3="1.94062"
                           yFract="0.43267962"
                           z3="9.71609"
                           zFract="0.44500865"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9027"
                           xFract="-0.20703835"
                           y3="3.43552"
                           yFract="0.76598174"
                           z3="12.29251"
                           zFract="0.57124436"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12376"
                           xFract="-0.05947523"
                           y3="4.2324"
                           yFract="0.94365368"
                           z3="8.46791"
                           zFract="0.38606178"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23545"
                           xFract="0.45882684"
                           y3="-0.23995"
                           yFract="-0.05349913"
                           z3="8.31631"
                           zFract="0.38606094"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.94602"
                           xFract="0.04776458"
                           y3="2.95742"
                           yFract="0.65938481"
                           z3="11.7250"
                           zFract="0.54227447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06331"
                           xFract="0.13687452"
                           y3="0.61852"
                           yFract="0.13790489"
                           z3="5.40912"
                           zFract="0.2509366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36423"
                           xFract="0.14134334"
                           y3="2.84283"
                           yFract="0.63383588"
                           z3="5.53248"
                           zFract="0.24928431"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65362"
                           xFract="0.63623402"
                           y3="0.63133"
                           yFract="0.14076101"
                           z3="5.47405"
                           zFract="0.24650226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92705"
                           xFract="0.63711858"
                           y3="2.84006"
                           yFract="0.63321829"
                           z3="5.6886"
                           zFract="0.24925488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22353"
                           xFract="0.28462135"
                           y3="1.30784"
                           yFract="0.29159532"
                           z3="7.61771"
                           zFract="0.35057165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51404"
                           xFract="0.28809939"
                           y3="3.52295"
                           yFract="0.78547508"
                           z3="7.84811"
                           zFract="0.35401165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82096"
                           xFract="0.78756305"
                           y3="1.30079"
                           yFract="0.29002346"
                           z3="7.77122"
                           zFract="0.35032644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10657"
                           xFract="0.7890287"
                           y3="3.52549"
                           yFract="0.7860414"
                           z3="7.80051"
                           zFract="0.34428231"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41654"
                           xFract="0.44498357"
                           y3="1.94065"
                           yFract="0.4326863"
                           z3="9.71607"
                           zFract="0.44500915"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.90153"
                           xFract="-0.20719236"
                           y3="3.43487"
                           yFract="0.76583681"
                           z3="12.29192"
                           zFract="0.57122101"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12368"
                           xFract="-0.0595329"
                           y3="4.23278"
                           yFract="0.94373841"
                           z3="8.46767"
                           zFract="0.38605006"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23544"
                           xFract="0.45882268"
                           y3="-0.23993"
                           yFract="-0.05349467"
                           z3="8.31644"
                           zFract="0.38606706"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.94422"
                           xFract="0.04745546"
                           y3="2.95707"
                           yFract="0.65930677"
                           z3="11.72433"
                           zFract="0.54224865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06328"
                           xFract="0.13684095"
                           y3="0.61877"
                           yFract="0.13796063"
                           z3="5.40916"
                           zFract="0.25093816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36445"
                           xFract="0.14136366"
                           y3="2.84303"
                           yFract="0.63388048"
                           z3="5.53252"
                           zFract="0.24928523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65341"
                           xFract="0.63615344"
                           y3="0.63169"
                           yFract="0.14084127"
                           z3="5.47405"
                           zFract="0.24650226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92761"
                           xFract="0.63719019"
                           y3="2.84039"
                           yFract="0.63329186"
                           z3="5.68823"
                           zFract="0.24923527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22327"
                           xFract="0.28454332"
                           y3="1.30809"
                           yFract="0.29165106"
                           z3="7.61693"
                           zFract="0.3505352"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5134"
                           xFract="0.28794235"
                           y3="3.52325"
                           yFract="0.78554197"
                           z3="7.84842"
                           zFract="0.35402761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82096"
                           xFract="0.78752751"
                           y3="1.30111"
                           yFract="0.2900948"
                           z3="7.77063"
                           zFract="0.35029809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1072"
                           xFract="0.78914938"
                           y3="3.5255"
                           yFract="0.78604363"
                           z3="7.80043"
                           zFract="0.34427671"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41518"
                           xFract="0.44471065"
                           y3="1.94074"
                           yFract="0.43270637"
                           z3="9.71602"
                           zFract="0.44501057"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.89842"
                           xFract="-0.2076037"
                           y3="3.43316"
                           yFract="0.76545555"
                           z3="12.29033"
                           zFract="0.57115787"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12347"
                           xFract="-0.05968568"
                           y3="4.23379"
                           yFract="0.9439636"
                           z3="8.46702"
                           zFract="0.38601833"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23541"
                           xFract="0.45881133"
                           y3="-0.23988"
                           yFract="-0.05348352"
                           z3="8.31677"
                           zFract="0.38608262"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.93942"
                           xFract="0.04662854"
                           y3="2.95616"
                           yFract="0.65910388"
                           z3="11.72256"
                           zFract="0.54218057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06327"
                           xFract="0.13683347"
                           y3="0.61882"
                           yFract="0.13797178"
                           z3="5.40916"
                           zFract="0.2509381"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36449"
                           xFract="0.14136918"
                           y3="2.84305"
                           yFract="0.63388494"
                           z3="5.53251"
                           zFract="0.24928461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65338"
                           xFract="0.63614098"
                           y3="0.63175"
                           yFract="0.14085465"
                           z3="5.47408"
                           zFract="0.24650367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92772"
                           xFract="0.63720257"
                           y3="2.84047"
                           yFract="0.6333097"
                           z3="5.68816"
                           zFract="0.24923152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22323"
                           xFract="0.28453337"
                           y3="1.30811"
                           yFract="0.29165552"
                           z3="7.61682"
                           zFract="0.3505301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51323"
                           xFract="0.28790282"
                           y3="3.52331"
                           yFract="0.78555535"
                           z3="7.84846"
                           zFract="0.35402989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82093"
                           xFract="0.78751394"
                           y3="1.30118"
                           yFract="0.29011041"
                           z3="7.77056"
                           zFract="0.35029476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10736"
                           xFract="0.78918143"
                           y3="3.52549"
                           yFract="0.7860414"
                           z3="7.80039"
                           zFract="0.34427438"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41493"
                           xFract="0.44466121"
                           y3="1.94075"
                           yFract="0.4327086"
                           z3="9.71607"
                           zFract="0.44501363"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.89755"
                           xFract="-0.20774413"
                           y3="3.43291"
                           yFract="0.76539981"
                           z3="12.2901"
                           zFract="0.57114995"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12344"
                           xFract="-0.05971813"
                           y3="4.23403"
                           yFract="0.94401711"
                           z3="8.46692"
                           zFract="0.3860133"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23536"
                           xFract="0.45880166"
                           y3="-0.23988"
                           yFract="-0.05348352"
                           z3="8.31688"
                           zFract="0.38608795"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.93864"
                           xFract="0.04651106"
                           y3="2.95586"
                           yFract="0.65903699"
                           z3="11.72207"
                           zFract="0.54216022"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06326"
                           xFract="0.13681376"
                           y3="0.61898"
                           yFract="0.13800746"
                           z3="5.40915"
                           zFract="0.25093739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36461"
                           xFract="0.1413846"
                           y3="2.84312"
                           yFract="0.63390054"
                           z3="5.53251"
                           zFract="0.24928415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6533"
                           xFract="0.63610663"
                           y3="0.63192"
                           yFract="0.14089255"
                           z3="5.47414"
                           zFract="0.24650644"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92807"
                           xFract="0.63724359"
                           y3="2.84071"
                           yFract="0.63336321"
                           z3="5.68796"
                           zFract="0.24922068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22312"
                           xFract="0.28450322"
                           y3="1.30819"
                           yFract="0.29167336"
                           z3="7.61648"
                           zFract="0.35051425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51272"
                           xFract="0.28778312"
                           y3="3.5235"
                           yFract="0.78559771"
                           z3="7.8486"
                           zFract="0.35403765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82085"
                           xFract="0.78747737"
                           y3="1.30137"
                           yFract="0.29015277"
                           z3="7.77037"
                           zFract="0.35028571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10784"
                           xFract="0.78927645"
                           y3="3.52547"
                           yFract="0.78603694"
                           z3="7.80026"
                           zFract="0.34426689"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41418"
                           xFract="0.44451177"
                           y3="1.94079"
                           yFract="0.43271752"
                           z3="9.71624"
                           zFract="0.44502375"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.89492"
                           xFract="-0.20816929"
                           y3="3.43216"
                           yFract="0.76523259"
                           z3="12.28938"
                           zFract="0.57112485"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12337"
                           xFract="-0.05981385"
                           y3="4.23477"
                           yFract="0.9441821"
                           z3="8.46662"
                           zFract="0.38599812"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23522"
                           xFract="0.4587746"
                           y3="-0.23988"
                           yFract="-0.05348352"
                           z3="8.3172"
                           zFract="0.38610345"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.93632"
                           xFract="0.04616028"
                           y3="2.95498"
                           yFract="0.65884079"
                           z3="11.72062"
                           zFract="0.54210002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06324"
                           xFract="0.13677547"
                           y3="0.61929"
                           yFract="0.13807657"
                           z3="5.40912"
                           zFract="0.25093552"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36484"
                           xFract="0.14141574"
                           y3="2.84324"
                           yFract="0.6339273"
                           z3="5.53249"
                           zFract="0.24928234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65314"
                           xFract="0.63603571"
                           y3="0.63228"
                           yFract="0.14097282"
                           z3="5.47428"
                           zFract="0.2465129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92876"
                           xFract="0.63732478"
                           y3="2.84118"
                           yFract="0.633468"
                           z3="5.68756"
                           zFract="0.24919904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22289"
                           xFract="0.28444098"
                           y3="1.30835"
                           yFract="0.29170903"
                           z3="7.6158"
                           zFract="0.35048259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5117"
                           xFract="0.28754483"
                           y3="3.52387"
                           yFract="0.7856802"
                           z3="7.84888"
                           zFract="0.35405317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82068"
                           xFract="0.78740119"
                           y3="1.30176"
                           yFract="0.29023973"
                           z3="7.76999"
                           zFract="0.35026763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1088"
                           xFract="0.78946759"
                           y3="3.52542"
                           yFract="0.78602579"
                           z3="7.80001"
                           zFract="0.34425242"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41269"
                           xFract="0.44421704"
                           y3="1.94085"
                           yFract="0.4327309"
                           z3="9.71657"
                           zFract="0.4450435"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.88966"
                           xFract="-0.2090196"
                           y3="3.43066"
                           yFract="0.76489815"
                           z3="12.28796"
                           zFract="0.57107558"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12323"
                           xFract="-0.06000307"
                           y3="4.23623"
                           yFract="0.94450762"
                           z3="8.46602"
                           zFract="0.3859678"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23494"
                           xFract="0.45871936"
                           y3="-0.23987"
                           yFract="-0.05348129"
                           z3="8.31783"
                           zFract="0.38613394"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.93167"
                           xFract="0.04545676"
                           y3="2.95322"
                           yFract="0.65844838"
                           z3="11.71771"
                           zFract="0.54197917"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06318"
                           xFract="0.1366939"
                           y3="0.61992"
                           yFract="0.13821704"
                           z3="5.40907"
                           zFract="0.25093228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3653"
                           xFract="0.14147691"
                           y3="2.84349"
                           yFract="0.63398304"
                           z3="5.53246"
                           zFract="0.24927918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65281"
                           xFract="0.63589417"
                           y3="0.63298"
                           yFract="0.14112889"
                           z3="5.47456"
                           zFract="0.24652589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93015"
                           xFract="0.637488"
                           y3="2.84213"
                           yFract="0.63367981"
                           z3="5.68676"
                           zFract="0.24915573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22243"
                           xFract="0.2843154"
                           y3="1.30868"
                           yFract="0.29178261"
                           z3="7.61444"
                           zFract="0.35041924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50967"
                           xFract="0.28706907"
                           y3="3.52462"
                           yFract="0.78584742"
                           z3="7.84942"
                           zFract="0.35408324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82034"
                           xFract="0.78724994"
                           y3="1.30253"
                           yFract="0.2904114"
                           z3="7.76923"
                           zFract="0.35023149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11073"
                           xFract="0.78985294"
                           y3="3.52531"
                           yFract="0.78600127"
                           z3="7.79952"
                           zFract="0.34422393"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4097"
                           xFract="0.44362455"
                           y3="1.94098"
                           yFract="0.43275988"
                           z3="9.71723"
                           zFract="0.44508303"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.87915"
                           xFract="-0.21071942"
                           y3="3.42767"
                           yFract="0.7642315"
                           z3="12.28511"
                           zFract="0.57097652"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12296"
                           xFract="-0.06038179"
                           y3="4.23917"
                           yFract="0.94516312"
                           z3="8.46483"
                           zFract="0.38590756"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23437"
                           xFract="0.45860805"
                           y3="-0.23986"
                           yFract="-0.05347906"
                           z3="8.31911"
                           zFract="0.38619592"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.92238"
                           xFract="0.04405168"
                           y3="2.9497"
                           yFract="0.65766356"
                           z3="11.71189"
                           zFract="0.54173744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06322"
                           xFract="0.13674939"
                           y3="0.61949"
                           yFract="0.13812117"
                           z3="5.4091"
                           zFract="0.2509343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36499"
                           xFract="0.14143585"
                           y3="2.84332"
                           yFract="0.63394513"
                           z3="5.53248"
                           zFract="0.2492813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65303"
                           xFract="0.6359889"
                           y3="0.63251"
                           yFract="0.1410241"
                           z3="5.47437"
                           zFract="0.24651708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92922"
                           xFract="0.63737929"
                           y3="2.84149"
                           yFract="0.63353712"
                           z3="5.6873"
                           zFract="0.24918494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22274"
                           xFract="0.28439976"
                           y3="1.30846"
                           yFract="0.29173355"
                           z3="7.61536"
                           zFract="0.35046209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51104"
                           xFract="0.28739057"
                           y3="3.52411"
                           yFract="0.78573372"
                           z3="7.84905"
                           zFract="0.35406269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82057"
                           xFract="0.78735216"
                           y3="1.30201"
                           yFract="0.29029547"
                           z3="7.76975"
                           zFract="0.35025622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10943"
                           xFract="0.78959383"
                           y3="3.52538"
                           yFract="0.78601687"
                           z3="7.79985"
                           zFract="0.34424313"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41172"
                           xFract="0.44402507"
                           y3="1.94089"
                           yFract="0.43273982"
                           z3="9.71678"
                           zFract="0.44505614"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.88624"
                           xFract="-0.20957306"
                           y3="3.42969"
                           yFract="0.76468188"
                           z3="12.28703"
                           zFract="0.57104321"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12314"
                           xFract="-0.06012709"
                           y3="4.23719"
                           yFract="0.94472166"
                           z3="8.46563"
                           zFract="0.38594807"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23475"
                           xFract="0.45868262"
                           y3="-0.23987"
                           yFract="-0.05348129"
                           z3="8.31825"
                           zFract="0.38615429"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.92865"
                           xFract="0.04499952"
                           y3="2.95208"
                           yFract="0.65819421"
                           z3="11.71582"
                           zFract="0.54190067"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0632"
                           xFract="0.13673108"
                           y3="0.61962"
                           yFract="0.13815015"
                           z3="5.40903"
                           zFract="0.25093084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36513"
                           xFract="0.14145737"
                           y3="2.84337"
                           yFract="0.63395628"
                           z3="5.53239"
                           zFract="0.24927657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65303"
                           xFract="0.63597447"
                           y3="0.63264"
                           yFract="0.14105308"
                           z3="5.47446"
                           zFract="0.24652111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92946"
                           xFract="0.6373957"
                           y3="2.84176"
                           yFract="0.63359732"
                           z3="5.6872"
                           zFract="0.24917908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22273"
                           xFract="0.28441116"
                           y3="1.30834"
                           yFract="0.2917068"
                           z3="7.61527"
                           zFract="0.35045808"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51079"
                           xFract="0.28732447"
                           y3="3.52427"
                           yFract="0.78576939"
                           z3="7.84918"
                           zFract="0.35406928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82037"
                           xFract="0.78727018"
                           y3="1.3024"
                           yFract="0.29038242"
                           z3="7.76968"
                           zFract="0.35025284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10957"
                           xFract="0.78961535"
                           y3="3.52543"
                           yFract="0.78602802"
                           z3="7.79973"
                           zFract="0.34423698"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41105"
                           xFract="0.44389332"
                           y3="1.94091"
                           yFract="0.43274427"
                           z3="9.71705"
                           zFract="0.44507077"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.88381"
                           xFract="-0.20994067"
                           y3="3.42877"
                           yFract="0.76447676"
                           z3="12.28599"
                           zFract="0.57100273"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12311"
                           xFract="-0.06022063"
                           y3="4.23798"
                           yFract="0.9448978"
                           z3="8.46555"
                           zFract="0.38594306"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23456"
                           xFract="0.45865367"
                           y3="-0.23994"
                           yFract="-0.0534969"
                           z3="8.31848"
                           zFract="0.3861658"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.92594"
                           xFract="0.04456112"
                           y3="2.95131"
                           yFract="0.65802253"
                           z3="11.7145"
                           zFract="0.54184754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06315"
                           xFract="0.13667921"
                           y3="0.6200"
                           yFract="0.13823487"
                           z3="5.40881"
                           zFract="0.25091998"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36556"
                           xFract="0.14152606"
                           y3="2.8435"
                           yFract="0.63398527"
                           z3="5.53213"
                           zFract="0.24926285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65302"
                           xFract="0.635927"
                           y3="0.63305"
                           yFract="0.1411445"
                           z3="5.47472"
                           zFract="0.24653271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9302"
                           xFract="0.63744658"
                           y3="2.84259"
                           yFract="0.63378237"
                           z3="5.68691"
                           zFract="0.24916189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22269"
                           xFract="0.2844423"
                           y3="1.30799"
                           yFract="0.29162876"
                           z3="7.61502"
                           zFract="0.35044699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51005"
                           xFract="0.2871281"
                           y3="3.52475"
                           yFract="0.78587641"
                           z3="7.84956"
                           zFract="0.35408853"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81979"
                           xFract="0.78702922"
                           y3="1.30356"
                           yFract="0.29064105"
                           z3="7.76949"
                           zFract="0.35024362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10999"
                           xFract="0.789681"
                           y3="3.52557"
                           yFract="0.78605924"
                           z3="7.79938"
                           zFract="0.34421903"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40904"
                           xFract="0.44349806"
                           y3="1.94097"
                           yFract="0.43275765"
                           z3="9.71784"
                           zFract="0.44511372"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.87653"
                           xFract="-0.21103935"
                           y3="3.42599"
                           yFract="0.76385693"
                           z3="12.28285"
                           zFract="0.57088033"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1230"
                           xFract="-0.06050511"
                           y3="4.24035"
                           yFract="0.94542621"
                           z3="8.4653"
                           zFract="0.38592763"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23396"
                           xFract="0.45856099"
                           y3="-0.24015"
                           yFract="-0.05354372"
                           z3="8.31916"
                           zFract="0.38619994"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.91779"
                           xFract="0.04324204"
                           y3="2.9490"
                           yFract="0.65750749"
                           z3="11.71055"
                           zFract="0.54168867"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06304"
                           xFract="0.13657354"
                           y3="0.62076"
                           yFract="0.13840432"
                           z3="5.40837"
                           zFract="0.25089828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36642"
                           xFract="0.14166345"
                           y3="2.84376"
                           yFract="0.63404324"
                           z3="5.5316"
                           zFract="0.24923495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6530"
                           xFract="0.63583206"
                           y3="0.63387"
                           yFract="0.14132732"
                           z3="5.47525"
                           zFract="0.24655639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93167"
                           xFract="0.63754863"
                           y3="2.84423"
                           yFract="0.63414803"
                           z3="5.68632"
                           zFract="0.24912709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22262"
                           xFract="0.2845054"
                           y3="1.3073"
                           yFract="0.29147492"
                           z3="7.61451"
                           zFract="0.3504243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50855"
                           xFract="0.28673149"
                           y3="3.52571"
                           yFract="0.78609045"
                           z3="7.85033"
                           zFract="0.35412756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81861"
                           xFract="0.7865412"
                           y3="1.3059"
                           yFract="0.29116278"
                           z3="7.76911"
                           zFract="0.3502252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11082"
                           xFract="0.78980925"
                           y3="3.52586"
                           yFract="0.78612389"
                           z3="7.79867"
                           zFract="0.34418268"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40501"
                           xFract="0.44270784"
                           y3="1.94107"
                           yFract="0.43277995"
                           z3="9.71942"
                           zFract="0.44519967"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.86195"
                           xFract="-0.2132417"
                           y3="3.42044"
                           yFract="0.76261951"
                           z3="12.27658"
                           zFract="0.57063604"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12277"
                           xFract="-0.06107712"
                           y3="4.2451"
                           yFract="0.94648527"
                           z3="8.46481"
                           zFract="0.38589726"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23278"
                           xFract="0.45837951"
                           y3="-0.24057"
                           yFract="-0.05363736"
                           z3="8.32053"
                           zFract="0.38626865"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.9015"
                           xFract="0.04060693"
                           y3="2.94437"
                           yFract="0.65647519"
                           z3="11.70266"
                           zFract="0.5413714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06283"
                           xFract="0.13636524"
                           y3="0.62227"
                           yFract="0.13874099"
                           z3="5.40749"
                           zFract="0.25085487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36812"
                           xFract="0.14193324"
                           y3="2.84429"
                           yFract="0.6341614"
                           z3="5.53054"
                           zFract="0.24917918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65296"
                           xFract="0.63564107"
                           y3="0.63552"
                           yFract="0.14169521"
                           z3="5.47631"
                           zFract="0.24660373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93462"
                           xFract="0.63775467"
                           y3="2.84751"
                           yFract="0.63487933"
                           z3="5.68515"
                           zFract="0.24905793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22247"
                           xFract="0.28463188"
                           y3="1.3059"
                           yFract="0.29116278"
                           z3="7.61349"
                           zFract="0.35037897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50556"
                           xFract="0.2859413"
                           y3="3.52762"
                           yFract="0.7865163"
                           z3="7.85185"
                           zFract="0.35420466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81627"
                           xFract="0.78557126"
                           y3="1.31056"
                           yFract="0.29220177"
                           z3="7.76834"
                           zFract="0.35018786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1125"
                           xFract="0.79006963"
                           y3="3.52644"
                           yFract="0.78625321"
                           z3="7.79725"
                           zFract="0.34410991"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39697"
                           xFract="0.44112904"
                           y3="1.94129"
                           yFract="0.432829"
                           z3="9.72258"
                           zFract="0.4453715"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.8328"
                           xFract="-0.21764334"
                           y3="3.40933"
                           yFract="0.76014243"
                           z3="12.26403"
                           zFract="0.57014698"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12233"
                           xFract="-0.06221728"
                           y3="4.2546"
                           yFract="0.94860338"
                           z3="8.46382"
                           zFract="0.38583599"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2304"
                           xFract="0.45801157"
                           y3="-0.2414"
                           yFract="-0.05382242"
                           z3="8.32327"
                           zFract="0.38640609"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.86891"
                           xFract="0.03533255"
                           y3="2.93513"
                           yFract="0.65441504"
                           z3="11.68688"
                           zFract="0.54073685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06295"
                           xFract="0.13648173"
                           y3="0.62143"
                           yFract="0.13855371"
                           z3="5.40798"
                           zFract="0.25087903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36718"
                           xFract="0.14178372"
                           y3="2.8440"
                           yFract="0.63409675"
                           z3="5.53113"
                           zFract="0.24921019"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65298"
                           xFract="0.63574712"
                           y3="0.6346"
                           yFract="0.14149008"
                           z3="5.47572"
                           zFract="0.24657739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93298"
                           xFract="0.63763974"
                           y3="2.84569"
                           yFract="0.63447355"
                           z3="5.6858"
                           zFract="0.24909635"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22255"
                           xFract="0.28456072"
                           y3="1.30668"
                           yFract="0.29133669"
                           z3="7.61405"
                           zFract="0.35040384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50722"
                           xFract="0.28637996"
                           y3="3.52656"
                           yFract="0.78627997"
                           z3="7.85101"
                           zFract="0.35416204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81757"
                           xFract="0.78611024"
                           y3="1.30797"
                           yFract="0.2916243"
                           z3="7.76877"
                           zFract="0.35020871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11157"
                           xFract="0.78992537"
                           y3="3.52612"
                           yFract="0.78618186"
                           z3="7.79804"
                           zFract="0.34415037"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40144"
                           xFract="0.44200655"
                           y3="1.94117"
                           yFract="0.43280224"
                           z3="9.72082"
                           zFract="0.44527582"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.84899"
                           xFract="-0.21519859"
                           y3="3.4155"
                           yFract="0.76151809"
                           z3="12.2710"
                           zFract="0.57041859"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12257"
                           xFract="-0.06158447"
                           y3="4.24932"
                           yFract="0.94742616"
                           z3="8.46437"
                           zFract="0.38587004"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23172"
                           xFract="0.45821567"
                           y3="-0.24094"
                           yFract="-0.05371986"
                           z3="8.32175"
                           zFract="0.38632985"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.88701"
                           xFract="0.03826206"
                           y3="2.94026"
                           yFract="0.65555883"
                           z3="11.69565"
                           zFract="0.54108956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06291"
                           xFract="0.13645734"
                           y3="0.62158"
                           yFract="0.13858715"
                           z3="5.40788"
                           zFract="0.25087418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3674"
                           xFract="0.14181848"
                           y3="2.84407"
                           yFract="0.63411235"
                           z3="5.53103"
                           zFract="0.24920473"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65307"
                           xFract="0.63574342"
                           y3="0.63479"
                           yFract="0.14153245"
                           z3="5.4758"
                           zFract="0.24658058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93314"
                           xFract="0.6376318"
                           y3="2.84604"
                           yFract="0.63455158"
                           z3="5.68576"
                           zFract="0.24909342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22254"
                           xFract="0.28458544"
                           y3="1.30644"
                           yFract="0.29128318"
                           z3="7.61416"
                           zFract="0.35040946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50712"
                           xFract="0.28634063"
                           y3="3.52674"
                           yFract="0.7863201"
                           z3="7.8512"
                           zFract="0.35417098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81728"
                           xFract="0.78597199"
                           y3="1.30871"
                           yFract="0.29178929"
                           z3="7.76869"
                           zFract="0.35020454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11143"
                           xFract="0.78987387"
                           y3="3.52634"
                           yFract="0.78623091"
                           z3="7.79802"
                           zFract="0.34414947"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40059"
                           xFract="0.44183223"
                           y3="1.94126"
                           yFract="0.43282231"
                           z3="9.72106"
                           zFract="0.44528944"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.84513"
                           xFract="-0.21581157"
                           y3="3.4143"
                           yFract="0.76125054"
                           z3="12.26959"
                           zFract="0.57036525"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12252"
                           xFract="-0.0617052"
                           y3="4.25032"
                           yFract="0.94764912"
                           z3="8.46439"
                           zFract="0.38586946"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2315"
                           xFract="0.45819535"
                           y3="-0.24114"
                           yFract="-0.05376445"
                           z3="8.3219"
                           zFract="0.38633789"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.8833"
                           xFract="0.03768474"
                           y3="2.9390"
                           yFract="0.6552779"
                           z3="11.69358"
                           zFract="0.54100477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06284"
                           xFract="0.13641049"
                           y3="0.62188"
                           yFract="0.13865404"
                           z3="5.40769"
                           zFract="0.25086492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36785"
                           xFract="0.14188882"
                           y3="2.84422"
                           yFract="0.6341458"
                           z3="5.53082"
                           zFract="0.24919328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65323"
                           xFract="0.63573214"
                           y3="0.63517"
                           yFract="0.14161717"
                           z3="5.47595"
                           zFract="0.24658656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93347"
                           xFract="0.63761675"
                           y3="2.84675"
                           yFract="0.63470989"
                           z3="5.68567"
                           zFract="0.24908704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2225"
                           xFract="0.28462991"
                           y3="1.30597"
                           yFract="0.29117839"
                           z3="7.61439"
                           zFract="0.35042121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50689"
                           xFract="0.28625396"
                           y3="3.52712"
                           yFract="0.78640482"
                           z3="7.8516"
                           zFract="0.35418987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81668"
                           xFract="0.7856894"
                           y3="1.31021"
                           yFract="0.29212373"
                           z3="7.76852"
                           zFract="0.35019575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11115"
                           xFract="0.78977198"
                           y3="3.52677"
                           yFract="0.78632679"
                           z3="7.79799"
                           zFract="0.34414814"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39886"
                           xFract="0.44147889"
                           y3="1.94143"
                           yFract="0.43286021"
                           z3="9.72153"
                           zFract="0.4453163"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.83729"
                           xFract="-0.21705628"
                           y3="3.41186"
                           yFract="0.76070651"
                           z3="12.26673"
                           zFract="0.5702571"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12241"
                           xFract="-0.06195303"
                           y3="4.25236"
                           yFract="0.94810395"
                           z3="8.46444"
                           zFract="0.38586873"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23105"
                           xFract="0.45815278"
                           y3="-0.24154"
                           yFract="-0.05385363"
                           z3="8.32222"
                           zFract="0.38635494"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.87577"
                           xFract="0.03651329"
                           y3="2.93644"
                           yFract="0.65470712"
                           z3="11.68939"
                           zFract="0.54083321"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06269"
                           xFract="0.13631485"
                           y3="0.62248"
                           yFract="0.13878781"
                           z3="5.4073"
                           zFract="0.25084597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36876"
                           xFract="0.14203254"
                           y3="2.84451"
                           yFract="0.63421046"
                           z3="5.53039"
                           zFract="0.24916989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65357"
                           xFract="0.63571236"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.47625"
                           zFract="0.24659843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93412"
                           xFract="0.63758248"
                           y3="2.84819"
                           yFract="0.63503095"
                           z3="5.6855"
                           zFract="0.24907474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22242"
                           xFract="0.28472106"
                           y3="1.30501"
                           yFract="0.29096434"
                           z3="7.61485"
                           zFract="0.35044473"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50645"
                           xFract="0.28608449"
                           y3="3.52788"
                           yFract="0.78657427"
                           z3="7.8524"
                           zFract="0.35422759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81549"
                           xFract="0.78512726"
                           y3="1.3132"
                           yFract="0.29279038"
                           z3="7.76819"
                           zFract="0.35017863"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11059"
                           xFract="0.78956598"
                           y3="3.52765"
                           yFract="0.78652299"
                           z3="7.79793"
                           zFract="0.34414546"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3954"
                           xFract="0.44076998"
                           y3="1.94179"
                           yFract="0.43294048"
                           z3="9.72249"
                           zFract="0.44537095"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.8216"
                           xFract="-0.21954763"
                           y3="3.40698"
                           yFract="0.75961847"
                           z3="12.26102"
                           zFract="0.5700413"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1222"
                           xFract="-0.06244454"
                           y3="4.25642"
                           yFract="0.94900917"
                           z3="8.46454"
                           zFract="0.38586727"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23016"
                           xFract="0.45806957"
                           y3="-0.24234"
                           yFract="-0.054032"
                           z3="8.32287"
                           zFract="0.38638949"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.86069"
                           xFract="0.03416764"
                           y3="2.93131"
                           yFract="0.65356334"
                           z3="11.6810"
                           zFract="0.54048971"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0624"
                           xFract="0.1361244"
                           y3="0.62369"
                           yFract="0.13905759"
                           z3="5.40652"
                           zFract="0.250808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37058"
                           xFract="0.14231887"
                           y3="2.8451"
                           yFract="0.634342"
                           z3="5.52955"
                           zFract="0.24912405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65425"
                           xFract="0.63567501"
                           y3="0.63746"
                           yFract="0.14212775"
                           z3="5.47685"
                           zFract="0.24662222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93541"
                           xFract="0.63751424"
                           y3="2.85105"
                           yFract="0.63566861"
                           z3="5.68517"
                           zFract="0.24905068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22227"
                           xFract="0.28490419"
                           y3="1.3031"
                           yFract="0.29053849"
                           z3="7.61575"
                           zFract="0.35049079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50557"
                           xFract="0.28574555"
                           y3="3.5294"
                           yFract="0.78691317"
                           z3="7.85399"
                           zFract="0.35430256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81312"
                           xFract="0.7840027"
                           y3="1.3192"
                           yFract="0.29412814"
                           z3="7.76752"
                           zFract="0.35014386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10948"
                           xFract="0.78915703"
                           y3="3.5294"
                           yFract="0.78691317"
                           z3="7.79781"
                           zFract="0.34414008"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38847"
                           xFract="0.43935136"
                           y3="1.9425"
                           yFract="0.43309878"
                           z3="9.7244"
                           zFract="0.44547982"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.79022"
                           xFract="-0.22452921"
                           y3="3.39721"
                           yFract="0.75744016"
                           z3="12.24958"
                           zFract="0.56960877"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12176"
                           xFract="-0.06343254"
                           y3="4.26455"
                           yFract="0.95082183"
                           z3="8.46474"
                           zFract="0.38586439"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22837"
                           xFract="0.45790232"
                           y3="-0.24395"
                           yFract="-0.05439096"
                           z3="8.32415"
                           zFract="0.3864577"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.83055"
                           xFract="0.0294802"
                           y3="2.92105"
                           yFract="0.65127577"
                           z3="11.66422"
                           zFract="0.53980265"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0626"
                           xFract="0.13625636"
                           y3="0.62285"
                           yFract="0.13887031"
                           z3="5.40706"
                           zFract="0.25083429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36932"
                           xFract="0.14212081"
                           y3="2.84469"
                           yFract="0.63425059"
                           z3="5.53013"
                           zFract="0.24915572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65378"
                           xFract="0.63570187"
                           y3="0.6364"
                           yFract="0.14189141"
                           z3="5.47643"
                           zFract="0.24660555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93451"
                           xFract="0.63756125"
                           y3="2.84906"
                           yFract="0.63522492"
                           z3="5.6854"
                           zFract="0.24906745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22238"
                           xFract="0.28477775"
                           y3="1.30443"
                           yFract="0.29083503"
                           z3="7.61512"
                           zFract="0.35045854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50618"
                           xFract="0.28598009"
                           y3="3.52835"
                           yFract="0.78667906"
                           z3="7.85289"
                           zFract="0.35425069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81477"
                           xFract="0.78478371"
                           y3="1.31504"
                           yFract="0.29320063"
                           z3="7.76798"
                           zFract="0.35016774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11025"
                           xFract="0.78944139"
                           y3="3.52818"
                           yFract="0.78664116"
                           z3="7.7979"
                           zFract="0.34414414"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39327"
                           xFract="0.44033376"
                           y3="1.94201"
                           yFract="0.43298953"
                           z3="9.72307"
                           zFract="0.44540408"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.81197"
                           xFract="-0.2210762"
                           y3="3.40398"
                           yFract="0.75894959"
                           z3="12.25751"
                           zFract="0.5699086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12206"
                           xFract="-0.06274815"
                           y3="4.25891"
                           yFract="0.94956434"
                           z3="8.4646"
                           zFract="0.38586634"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22961"
                           xFract="0.45801766"
                           y3="-0.24283"
                           yFract="-0.05414125"
                           z3="8.32326"
                           zFract="0.38641029"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.85145"
                           xFract="0.03273113"
                           y3="2.92816"
                           yFract="0.65286102"
                           z3="11.67585"
                           zFract="0.54027881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06253"
                           xFract="0.13620839"
                           y3="0.62316"
                           yFract="0.13893943"
                           z3="5.40697"
                           zFract="0.25082973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36973"
                           xFract="0.14217898"
                           y3="2.84488"
                           yFract="0.63429295"
                           z3="5.53018"
                           zFract="0.24915657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65416"
                           xFract="0.63573424"
                           y3="0.63677"
                           yFract="0.1419739"
                           z3="5.47644"
                           zFract="0.2466043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93444"
                           xFract="0.63747331"
                           y3="2.84973"
                           yFract="0.6353743"
                           z3="5.68551"
                           zFract="0.24907172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22218"
                           xFract="0.28477573"
                           y3="1.3041"
                           yFract="0.29076145"
                           z3="7.61588"
                           zFract="0.3504955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50604"
                           xFract="0.28590971"
                           y3="3.52874"
                           yFract="0.78676602"
                           z3="7.8533"
                           zFract="0.35426977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81426"
                           xFract="0.78448076"
                           y3="1.31688"
                           yFract="0.29361087"
                           z3="7.76777"
                           zFract="0.35015623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10964"
                           xFract="0.78923239"
                           y3="3.5290"
                           yFract="0.78682399"
                           z3="7.79832"
                           zFract="0.34416434"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39131"
                           xFract="0.43991041"
                           y3="1.94241"
                           yFract="0.43307871"
                           z3="9.72318"
                           zFract="0.44541425"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.80337"
                           xFract="-0.22240231"
                           y3="3.40095"
                           yFract="0.75827403"
                           z3="12.25353"
                           zFract="0.56975083"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12199"
                           xFract="-0.06296493"
                           y3="4.26074"
                           yFract="0.94997235"
                           z3="8.46481"
                           zFract="0.38587339"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22936"
                           xFract="0.45804374"
                           y3="-0.2435"
                           yFract="-0.05429063"
                           z3="8.32337"
                           zFract="0.38641731"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.84161"
                           xFract="0.0311253"
                           y3="2.92549"
                           yFract="0.65226571"
                           z3="11.67139"
                           zFract="0.54010138"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06248"
                           xFract="0.13617763"
                           y3="0.62335"
                           yFract="0.13898179"
                           z3="5.40692"
                           zFract="0.2508272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36998"
                           xFract="0.14221509"
                           y3="2.84499"
                           yFract="0.63431748"
                           z3="5.53021"
                           zFract="0.24915708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65438"
                           xFract="0.63575234"
                           y3="0.63699"
                           yFract="0.14202296"
                           z3="5.47645"
                           zFract="0.24660377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9344"
                           xFract="0.63742115"
                           y3="2.85013"
                           yFract="0.63546349"
                           z3="5.68557"
                           zFract="0.249074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22206"
                           xFract="0.28477474"
                           y3="1.3039"
                           yFract="0.29071686"
                           z3="7.61633"
                           zFract="0.3505174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.28586566"
                           y3="3.52898"
                           yFract="0.78681953"
                           z3="7.85354"
                           zFract="0.35428095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81395"
                           xFract="0.78429866"
                           y3="1.31798"
                           yFract="0.29385613"
                           z3="7.76763"
                           zFract="0.35014869"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10927"
                           xFract="0.78910644"
                           y3="3.52949"
                           yFract="0.78693324"
                           z3="7.79857"
                           zFract="0.34417637"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39013"
                           xFract="0.43965563"
                           y3="1.94265"
                           yFract="0.43313222"
                           z3="9.72324"
                           zFract="0.44542008"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.7982"
                           xFract="-0.22319858"
                           y3="3.39912"
                           yFract="0.75786601"
                           z3="12.25114"
                           zFract="0.56965611"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12194"
                           xFract="-0.06309565"
                           y3="4.26183"
                           yFract="0.95021538"
                           z3="8.46493"
                           zFract="0.38587737"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22921"
                           xFract="0.45805805"
                           y3="-0.24389"
                           yFract="-0.05437759"
                           z3="8.32344"
                           zFract="0.3864217"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.83571"
                           xFract="0.03016347"
                           y3="2.92388"
                           yFract="0.65190675"
                           z3="11.66872"
                           zFract="0.5399952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06238"
                           xFract="0.1361172"
                           y3="0.62372"
                           yFract="0.13906428"
                           z3="5.40681"
                           zFract="0.25082169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37047"
                           xFract="0.14228539"
                           y3="2.84521"
                           yFract="0.63436653"
                           z3="5.53026"
                           zFract="0.24915766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65483"
                           xFract="0.63579047"
                           y3="0.63743"
                           yFract="0.14212106"
                           z3="5.47646"
                           zFract="0.24660221"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93432"
                           xFract="0.63731684"
                           y3="2.85093"
                           yFract="0.63564186"
                           z3="5.6857"
                           zFract="0.24907902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22182"
                           xFract="0.28477166"
                           y3="1.30351"
                           yFract="0.29062991"
                           z3="7.61724"
                           zFract="0.35056165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50578"
                           xFract="0.28577948"
                           y3="3.52946"
                           yFract="0.78692655"
                           z3="7.85403"
                           zFract="0.35430374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81334"
                           xFract="0.78393639"
                           y3="1.32018"
                           yFract="0.29434664"
                           z3="7.76737"
                           zFract="0.35013452"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10854"
                           xFract="0.78885758"
                           y3="3.53046"
                           yFract="0.78714951"
                           z3="7.79907"
                           zFract="0.34420043"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38777"
                           xFract="0.43914495"
                           y3="1.94314"
                           yFract="0.43324147"
                           z3="9.72337"
                           zFract="0.4454322"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.78788"
                           xFract="-0.22478947"
                           y3="3.39548"
                           yFract="0.75705444"
                           z3="12.24636"
                           zFract="0.56946659"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12185"
                           xFract="-0.06335628"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.46518"
                           zFract="0.38588576"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22891"
                           xFract="0.4580889"
                           y3="-0.24469"
                           yFract="-0.05455595"
                           z3="8.32358"
                           zFract="0.3864305"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.8239"
                           xFract="0.02823566"
                           y3="2.92068"
                           yFract="0.65119328"
                           z3="11.66337"
                           zFract="0.53978238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0622"
                           xFract="0.13600021"
                           y3="0.62446"
                           yFract="0.13922927"
                           z3="5.4066"
                           zFract="0.25081107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37145"
                           xFract="0.14242487"
                           y3="2.84566"
                           yFract="0.63446686"
                           z3="5.53037"
                           zFract="0.24915927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65574"
                           xFract="0.63586866"
                           y3="0.63831"
                           yFract="0.14231726"
                           z3="5.47648"
                           zFract="0.24659906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93416"
                           xFract="0.6371082"
                           y3="2.85253"
                           yFract="0.63599859"
                           z3="5.68596"
                           zFract="0.24908907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22134"
                           xFract="0.2847666"
                           y3="1.30272"
                           yFract="0.29045377"
                           z3="7.61905"
                           zFract="0.3506497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50545"
                           xFract="0.28561017"
                           y3="3.53041"
                           yFract="0.78713836"
                           z3="7.85501"
                           zFract="0.35434931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81211"
                           xFract="0.78320992"
                           y3="1.32458"
                           yFract="0.29532766"
                           z3="7.76685"
                           zFract="0.3501062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10708"
                           xFract="0.78835763"
                           y3="3.53242"
                           yFract="0.78758651"
                           z3="7.80007"
                           zFract="0.34424852"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38305"
                           xFract="0.43812582"
                           y3="1.9441"
                           yFract="0.43345552"
                           z3="9.72362"
                           zFract="0.44545601"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.76722"
                           xFract="-0.227974"
                           y3="3.38819"
                           yFract="0.75542906"
                           z3="12.2368"
                           zFract="0.56908763"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12167"
                           xFract="-0.06387753"
                           y3="4.2684"
                           yFract="0.95168022"
                           z3="8.46567"
                           zFract="0.38590207"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22831"
                           xFract="0.45814949"
                           y3="-0.24628"
                           yFract="-0.05491046"
                           z3="8.32385"
                           zFract="0.38644762"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.80029"
                           xFract="0.02438418"
                           y3="2.91426"
                           yFract="0.64976188"
                           z3="11.65268"
                           zFract="0.53935719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06218"
                           xFract="0.1359497"
                           y3="0.62488"
                           yFract="0.13932292"
                           z3="5.4067"
                           zFract="0.25081514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37162"
                           xFract="0.1424322"
                           y3="2.84589"
                           yFract="0.63451814"
                           z3="5.53085"
                           zFract="0.24918102"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65623"
                           xFract="0.63592452"
                           y3="0.63866"
                           yFract="0.1423953"
                           z3="5.47641"
                           zFract="0.24659376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93383"
                           xFract="0.63696666"
                           y3="2.85323"
                           yFract="0.63615466"
                           z3="5.6862"
                           zFract="0.24910017"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22084"
                           xFract="0.28464772"
                           y3="1.30292"
                           yFract="0.29049836"
                           z3="7.62019"
                           zFract="0.35070456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50479"
                           xFract="0.28541705"
                           y3="3.5310"
                           yFract="0.78726991"
                           z3="7.85536"
                           zFract="0.35436673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81182"
                           xFract="0.78295839"
                           y3="1.32634"
                           yFract="0.29572007"
                           z3="7.76654"
                           zFract="0.35008948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10676"
                           xFract="0.78817138"
                           y3="3.53354"
                           yFract="0.78783622"
                           z3="7.80081"
                           zFract="0.34428247"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38064"
                           xFract="0.43758326"
                           y3="1.94479"
                           yFract="0.43360936"
                           z3="9.72344"
                           zFract="0.44545332"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.75585"
                           xFract="-0.22978899"
                           y3="3.38474"
                           yFract="0.75465985"
                           z3="12.23225"
                           zFract="0.56891167"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12166"
                           xFract="-0.06406938"
                           y3="4.27011"
                           yFract="0.95206148"
                           z3="8.46584"
                           zFract="0.38590726"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22823"
                           xFract="0.45822621"
                           y3="-0.24711"
                           yFract="-0.05509552"
                           z3="8.32403"
                           zFract="0.38645772"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.78882"
                           xFract="0.02256763"
                           y3="2.91065"
                           yFract="0.648957"
                           z3="11.64685"
                           zFract="0.53912144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06211"
                           xFract="0.13579401"
                           y3="0.62616"
                           yFract="0.1396083"
                           z3="5.40703"
                           zFract="0.25082876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37211"
                           xFract="0.14244807"
                           y3="2.8466"
                           yFract="0.63467644"
                           z3="5.53227"
                           zFract="0.24924538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65771"
                           xFract="0.63609515"
                           y3="0.6397"
                           yFract="0.14262718"
                           z3="5.47619"
                           zFract="0.24657738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93285"
                           xFract="0.63654397"
                           y3="2.85533"
                           yFract="0.63662288"
                           z3="5.6869"
                           zFract="0.24913249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21936"
                           xFract="0.28429385"
                           y3="1.30353"
                           yFract="0.29063436"
                           z3="7.62362"
                           zFract="0.35086953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50281"
                           xFract="0.28483768"
                           y3="3.53277"
                           yFract="0.78766454"
                           z3="7.85641"
                           zFract="0.354419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81094"
                           xFract="0.78220296"
                           y3="1.33161"
                           yFract="0.29689507"
                           z3="7.76562"
                           zFract="0.35003984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10579"
                           xFract="0.78760957"
                           y3="3.53691"
                           yFract="0.7885876"
                           z3="7.80303"
                           zFract="0.34438431"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3734"
                           xFract="0.43595477"
                           y3="1.94685"
                           yFract="0.43406865"
                           z3="9.7229"
                           zFract="0.44544531"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.72172"
                           xFract="-0.23524004"
                           y3="3.37441"
                           yFract="0.75235668"
                           z3="12.21861"
                           zFract="0.56838429"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12165"
                           xFract="-0.06463995"
                           y3="4.27523"
                           yFract="0.95320304"
                           z3="8.46636"
                           zFract="0.38592325"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22801"
                           xFract="0.45845911"
                           y3="-0.24959"
                           yFract="-0.05564846"
                           z3="8.32456"
                           zFract="0.38648749"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.75442"
                           xFract="0.01712102"
                           y3="2.89981"
                           yFract="0.64654011"
                           z3="11.62937"
                           zFract="0.53841463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06209"
                           xFract="0.13572684"
                           y3="0.62673"
                           yFract="0.13973539"
                           z3="5.40717"
                           zFract="0.25083447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37234"
                           xFract="0.142457"
                           y3="2.84692"
                           yFract="0.63474779"
                           z3="5.53291"
                           zFract="0.24927435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65838"
                           xFract="0.63617248"
                           y3="0.64017"
                           yFract="0.14273197"
                           z3="5.4761"
                           zFract="0.24657042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93241"
                           xFract="0.63635451"
                           y3="2.85627"
                           yFract="0.63683246"
                           z3="5.68722"
                           zFract="0.24914728"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2187"
                           xFract="0.28413515"
                           y3="1.30381"
                           yFract="0.29069679"
                           z3="7.62516"
                           zFract="0.35094358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50193"
                           xFract="0.2845787"
                           y3="3.53357"
                           yFract="0.78784291"
                           z3="7.85689"
                           zFract="0.35444283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81054"
                           xFract="0.78186241"
                           y3="1.33398"
                           yFract="0.29742348"
                           z3="7.7652"
                           zFract="0.35001723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10536"
                           xFract="0.78735873"
                           y3="3.53842"
                           yFract="0.78892427"
                           z3="7.80402"
                           zFract="0.34442971"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37015"
                           xFract="0.43522427"
                           y3="1.94777"
                           yFract="0.43427378"
                           z3="9.72265"
                           zFract="0.44544137"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.70638"
                           xFract="-0.23768926"
                           y3="3.36976"
                           yFract="0.75131992"
                           z3="12.21248"
                           zFract="0.56814729"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12165"
                           xFract="-0.06489651"
                           y3="4.27754"
                           yFract="0.95371807"
                           z3="8.46659"
                           zFract="0.38593024"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22791"
                           xFract="0.45856306"
                           y3="-0.2507"
                           yFract="-0.05589594"
                           z3="8.3248"
                           zFract="0.38650095"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.73895"
                           xFract="0.01467109"
                           y3="2.89494"
                           yFract="0.6454543"
                           z3="11.62151"
                           zFract="0.53809681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06237"
                           xFract="0.13572211"
                           y3="0.62726"
                           yFract="0.13985356"
                           z3="5.40778"
                           zFract="0.25086154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37154"
                           xFract="0.14229234"
                           y3="2.84701"
                           yFract="0.63476785"
                           z3="5.53409"
                           zFract="0.24933215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6584"
                           xFract="0.63617301"
                           y3="0.6402"
                           yFract="0.14273866"
                           z3="5.47609"
                           zFract="0.24656984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93213"
                           xFract="0.6362615"
                           y3="2.85662"
                           yFract="0.6369105"
                           z3="5.68745"
                           zFract="0.24915835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21777"
                           xFract="0.2838032"
                           y3="1.30518"
                           yFract="0.29100225"
                           z3="7.62606"
                           zFract="0.35098641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50045"
                           xFract="0.2842015"
                           y3="3.53439"
                           yFract="0.78802574"
                           z3="7.85667"
                           zFract="0.35443536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81099"
                           xFract="0.78199161"
                           y3="1.3336"
                           yFract="0.29733876"
                           z3="7.76492"
                           zFract="0.35000337"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1065"
                           xFract="0.7875025"
                           y3="3.53911"
                           yFract="0.78907811"
                           z3="7.80437"
                           zFract="0.34444177"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36811"
                           xFract="0.4347477"
                           y3="1.94851"
                           yFract="0.43443877"
                           z3="9.72221"
                           zFract="0.44542527"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.69838"
                           xFract="-0.23895824"
                           y3="3.36726"
                           yFract="0.75076252"
                           z3="12.20885"
                           zFract="0.5680034"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12177"
                           xFract="-0.06492106"
                           y3="4.27797"
                           yFract="0.95381394"
                           z3="8.46652"
                           zFract="0.38592588"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2281"
                           xFract="0.45862755"
                           y3="-0.25095"
                           yFract="-0.05595168"
                           z3="8.32532"
                           zFract="0.38652533"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.73015"
                           xFract="0.01325079"
                           y3="2.89241"
                           yFract="0.64489021"
                           z3="11.61755"
                           zFract="0.53793971"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06298"
                           xFract="0.13571343"
                           y3="0.6284"
                           yFract="0.14010773"
                           z3="5.40911"
                           zFract="0.25092058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36982"
                           xFract="0.14193649"
                           y3="2.84722"
                           yFract="0.63481468"
                           z3="5.53664"
                           zFract="0.24945699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65844"
                           xFract="0.63617297"
                           y3="0.64027"
                           yFract="0.14275426"
                           z3="5.47608"
                           zFract="0.24656913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93151"
                           xFract="0.63605834"
                           y3="2.85737"
                           yFract="0.63707771"
                           z3="5.68797"
                           zFract="0.2491834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21576"
                           xFract="0.28308587"
                           y3="1.30814"
                           yFract="0.29166221"
                           z3="7.62801"
                           zFract="0.35107921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49724"
                           xFract="0.283381"
                           y3="3.53619"
                           yFract="0.78842707"
                           z3="7.85621"
                           zFract="0.35441993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81197"
                           xFract="0.78227103"
                           y3="1.33279"
                           yFract="0.29715816"
                           z3="7.7643"
                           zFract="0.34997266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10899"
                           xFract="0.78781951"
                           y3="3.54059"
                           yFract="0.78940809"
                           z3="7.80514"
                           zFract="0.34446841"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36367"
                           xFract="0.43371162"
                           y3="1.95011"
                           yFract="0.4347955"
                           z3="9.72124"
                           zFract="0.44538968"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68103"
                           xFract="-0.24171054"
                           y3="3.36184"
                           yFract="0.74955408"
                           z3="12.20099"
                           zFract="0.56769192"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12203"
                           xFract="-0.06497409"
                           y3="4.2789"
                           yFract="0.9540213"
                           z3="8.46636"
                           zFract="0.38591603"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22852"
                           xFract="0.45876873"
                           y3="-0.25149"
                           yFract="-0.05607208"
                           z3="8.32645"
                           zFract="0.3865783"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.71106"
                           xFract="0.01016764"
                           y3="2.88694"
                           yFract="0.64367063"
                           z3="11.60897"
                           zFract="0.53759939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06292"
                           xFract="0.13571293"
                           y3="0.6283"
                           yFract="0.14008544"
                           z3="5.40899"
                           zFract="0.25091526"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36997"
                           xFract="0.14196771"
                           y3="2.8472"
                           yFract="0.63481022"
                           z3="5.53642"
                           zFract="0.24944622"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65844"
                           xFract="0.63617408"
                           y3="0.64026"
                           yFract="0.14275203"
                           z3="5.47608"
                           zFract="0.24656915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93156"
                           xFract="0.63607578"
                           y3="2.8573"
                           yFract="0.63706211"
                           z3="5.68792"
                           zFract="0.24918102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21594"
                           xFract="0.28314843"
                           y3="1.30789"
                           yFract="0.29160647"
                           z3="7.62784"
                           zFract="0.35107109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49752"
                           xFract="0.28345179"
                           y3="3.53604"
                           yFract="0.78839362"
                           z3="7.85625"
                           zFract="0.35442126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81188"
                           xFract="0.78224586"
                           y3="1.33286"
                           yFract="0.29717377"
                           z3="7.76435"
                           zFract="0.34997516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10877"
                           xFract="0.78779142"
                           y3="3.54046"
                           yFract="0.7893791"
                           z3="7.80507"
                           zFract="0.34446597"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36405"
                           xFract="0.43380063"
                           y3="1.94997"
                           yFract="0.43476429"
                           z3="9.72132"
                           zFract="0.44539258"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68254"
                           xFract="-0.24147082"
                           y3="3.36231"
                           yFract="0.74965887"
                           z3="12.20167"
                           zFract="0.56771884"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1220"
                           xFract="-0.064971"
                           y3="4.27882"
                           yFract="0.95400346"
                           z3="8.46638"
                           zFract="0.38591719"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22848"
                           xFract="0.45875544"
                           y3="-0.25144"
                           yFract="-0.05606093"
                           z3="8.32635"
                           zFract="0.38657362"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.71272"
                           xFract="0.01043637"
                           y3="2.88741"
                           yFract="0.64377542"
                           z3="11.60971"
                           zFract="0.5376287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06322"
                           xFract="0.13575649"
                           y3="0.62843"
                           yFract="0.14011442"
                           z3="5.40945"
                           zFract="0.25093587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36922"
                           xFract="0.1418316"
                           y3="2.84712"
                           yFract="0.63479238"
                           z3="5.53677"
                           zFract="0.24946502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65787"
                           xFract="0.63607499"
                           y3="0.64016"
                           yFract="0.14272974"
                           z3="5.47618"
                           zFract="0.24657568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9314"
                           xFract="0.63606595"
                           y3="2.85711"
                           yFract="0.63701975"
                           z3="5.6881"
                           zFract="0.24919028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21562"
                           xFract="0.28303104"
                           y3="1.30839"
                           yFract="0.29171795"
                           z3="7.62815"
                           zFract="0.35108579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49834"
                           xFract="0.283587"
                           y3="3.53625"
                           yFract="0.78844044"
                           z3="7.85574"
                           zFract="0.35439449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8122"
                           xFract="0.78242878"
                           y3="1.33177"
                           yFract="0.29693074"
                           z3="7.76424"
                           zFract="0.34997087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10859"
                           xFract="0.78776995"
                           y3="3.54034"
                           yFract="0.78935235"
                           z3="7.80469"
                           zFract="0.34444877"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36373"
                           xFract="0.43370878"
                           y3="1.95024"
                           yFract="0.43482449"
                           z3="9.7210"
                           zFract="0.44537797"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68194"
                           xFract="-0.24161236"
                           y3="3.36254"
                           yFract="0.74971015"
                           z3="12.20181"
                           zFract="0.56772678"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12187"
                           xFract="-0.06491506"
                           y3="4.27809"
                           yFract="0.9538407"
                           z3="8.4668"
                           zFract="0.38593859"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22863"
                           xFract="0.45872669"
                           y3="-0.25092"
                           yFract="-0.05594499"
                           z3="8.32625"
                           zFract="0.3865676"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.71274"
                           xFract="0.01049022"
                           y3="2.88696"
                           yFract="0.64367509"
                           z3="11.6093"
                           zFract="0.53761007"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06391"
                           xFract="0.13585768"
                           y3="0.62872"
                           yFract="0.14017908"
                           z3="5.41053"
                           zFract="0.25098432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36747"
                           xFract="0.14151438"
                           y3="2.84693"
                           yFract="0.63475002"
                           z3="5.5376"
                           zFract="0.24950952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65653"
                           xFract="0.63584147"
                           y3="0.63993"
                           yFract="0.14267846"
                           z3="5.47642"
                           zFract="0.24659125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93101"
                           xFract="0.63603942"
                           y3="2.85667"
                           yFract="0.63692164"
                           z3="5.68851"
                           zFract="0.24921147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21488"
                           xFract="0.2827547"
                           y3="1.30959"
                           yFract="0.2919855"
                           z3="7.62888"
                           zFract="0.35112034"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50026"
                           xFract="0.28390377"
                           y3="3.53674"
                           yFract="0.78854969"
                           z3="7.85454"
                           zFract="0.35433156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81293"
                           xFract="0.78285423"
                           y3="1.32921"
                           yFract="0.29635996"
                           z3="7.76398"
                           zFract="0.34996078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10814"
                           xFract="0.78771294"
                           y3="3.54007"
                           yFract="0.78929215"
                           z3="7.8038"
                           zFract="0.34440856"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36296"
                           xFract="0.43348883"
                           y3="1.95088"
                           yFract="0.43496718"
                           z3="9.72024"
                           zFract="0.44534329"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68052"
                           xFract="-0.24194686"
                           y3="3.36308"
                           yFract="0.74983055"
                           z3="12.20211"
                           zFract="0.56774413"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12156"
                           xFract="-0.06478285"
                           y3="4.27636"
                           yFract="0.95345498"
                           z3="8.4678"
                           zFract="0.38598952"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22897"
                           xFract="0.45865692"
                           y3="-0.2497"
                           yFract="-0.05567298"
                           z3="8.32601"
                           zFract="0.38655327"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.7128"
                           xFract="0.01062176"
                           y3="2.88588"
                           yFract="0.64343429"
                           z3="11.60834"
                           zFract="0.53756643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06402"
                           xFract="0.13587562"
                           y3="0.62875"
                           yFract="0.14018577"
                           z3="5.41073"
                           zFract="0.25099338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36713"
                           xFract="0.14145086"
                           y3="2.84691"
                           yFract="0.63474556"
                           z3="5.53774"
                           zFract="0.24951714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65626"
                           xFract="0.63579372"
                           y3="0.63989"
                           yFract="0.14266954"
                           z3="5.47646"
                           zFract="0.24659398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93088"
                           xFract="0.63602761"
                           y3="2.85655"
                           yFract="0.63689489"
                           z3="5.68857"
                           zFract="0.24921488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21476"
                           xFract="0.28270262"
                           y3="1.30985"
                           yFract="0.29204347"
                           z3="7.62907"
                           zFract="0.35112922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50064"
                           xFract="0.28396835"
                           y3="3.53682"
                           yFract="0.78856753"
                           z3="7.85429"
                           zFract="0.35431854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81305"
                           xFract="0.78293852"
                           y3="1.32866"
                           yFract="0.29623734"
                           z3="7.76393"
                           zFract="0.349959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10805"
                           xFract="0.78770109"
                           y3="3.54002"
                           yFract="0.789281"
                           z3="7.80364"
                           zFract="0.34440135"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3628"
                           xFract="0.43344124"
                           y3="1.95103"
                           yFract="0.43500062"
                           z3="9.72007"
                           zFract="0.44533548"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68063"
                           xFract="-0.24192226"
                           y3="3.36305"
                           yFract="0.74982386"
                           z3="12.20198"
                           zFract="0.56773773"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1215"
                           xFract="-0.06474781"
                           y3="4.27594"
                           yFract="0.95336134"
                           z3="8.46801"
                           zFract="0.3860003"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22905"
                           xFract="0.45864129"
                           y3="-0.24942"
                           yFract="-0.05561055"
                           z3="8.32596"
                           zFract="0.38655021"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.71248"
                           xFract="0.01056656"
                           y3="2.88582"
                           yFract="0.64342091"
                           z3="11.60836"
                           zFract="0.5375684"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06436"
                           xFract="0.13593246"
                           y3="0.62883"
                           yFract="0.14020361"
                           z3="5.41133"
                           zFract="0.25102055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36611"
                           xFract="0.14126033"
                           y3="2.84685"
                           yFract="0.63473218"
                           z3="5.53816"
                           zFract="0.24953998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65545"
                           xFract="0.63564934"
                           y3="0.63978"
                           yFract="0.14264501"
                           z3="5.47657"
                           zFract="0.24660168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9305"
                           xFract="0.63599635"
                           y3="2.85617"
                           yFract="0.63681016"
                           z3="5.68876"
                           zFract="0.24922557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2144"
                           xFract="0.28254639"
                           y3="1.31063"
                           yFract="0.29221738"
                           z3="7.62962"
                           zFract="0.35115488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50178"
                           xFract="0.28416209"
                           y3="3.53706"
                           yFract="0.78862104"
                           z3="7.85352"
                           zFract="0.35427854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81341"
                           xFract="0.78319026"
                           y3="1.32702"
                           yFract="0.29587168"
                           z3="7.7638"
                           zFract="0.34995457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10776"
                           xFract="0.78766279"
                           y3="3.53986"
                           yFract="0.78924533"
                           z3="7.80318"
                           zFract="0.34438077"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36234"
                           xFract="0.43330122"
                           y3="1.95149"
                           yFract="0.43510319"
                           z3="9.71955"
                           zFract="0.44531153"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68097"
                           xFract="-0.24184764"
                           y3="3.36297"
                           yFract="0.74980603"
                           z3="12.20157"
                           zFract="0.56771755"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12133"
                           xFract="-0.0646374"
                           y3="4.27465"
                           yFract="0.95307372"
                           z3="8.46862"
                           zFract="0.3860317"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22932"
                           xFract="0.45860131"
                           y3="-0.24859"
                           yFract="-0.0554255"
                           z3="8.32581"
                           zFract="0.38654097"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.71151"
                           xFract="0.01039791"
                           y3="2.88565"
                           yFract="0.64338301"
                           z3="11.60843"
                           zFract="0.53757478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06504"
                           xFract="0.13604616"
                           y3="0.62899"
                           yFract="0.14023928"
                           z3="5.41252"
                           zFract="0.25107443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36408"
                           xFract="0.14088009"
                           y3="2.84674"
                           yFract="0.63470766"
                           z3="5.5390"
                           zFract="0.24958563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65383"
                           xFract="0.63536169"
                           y3="0.63955"
                           yFract="0.14259373"
                           z3="5.4768"
                           zFract="0.24661759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92973"
                           xFract="0.63593079"
                           y3="2.85542"
                           yFract="0.63664294"
                           z3="5.68915"
                           zFract="0.24924743"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21369"
                           xFract="0.28223587"
                           y3="1.31219"
                           yFract="0.29256519"
                           z3="7.63073"
                           zFract="0.35120666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50406"
                           xFract="0.28455068"
                           y3="3.53753"
                           yFract="0.78872583"
                           z3="7.8520"
                           zFract="0.35419951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81414"
                           xFract="0.78369456"
                           y3="1.32375"
                           yFract="0.2951426"
                           z3="7.76354"
                           zFract="0.34994566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.7875862"
                           y3="3.53954"
                           yFract="0.78917398"
                           z3="7.80226"
                           zFract="0.3443396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36143"
                           xFract="0.43302312"
                           y3="1.95241"
                           yFract="0.43530831"
                           z3="9.71852"
                           zFract="0.44526405"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68166"
                           xFract="-0.24169537"
                           y3="3.3628"
                           yFract="0.74976812"
                           z3="12.20075"
                           zFract="0.56767718"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12099"
                           xFract="-0.06441882"
                           y3="4.27209"
                           yFract="0.95250294"
                           z3="8.46985"
                           zFract="0.38609495"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22985"
                           xFract="0.45851941"
                           y3="-0.24693"
                           yFract="-0.05505538"
                           z3="8.32551"
                           zFract="0.38652253"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70958"
                           xFract="0.01006477"
                           y3="2.88529"
                           yFract="0.64330274"
                           z3="11.60856"
                           zFract="0.53758708"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06478"
                           xFract="0.13600256"
                           y3="0.62893"
                           yFract="0.1402259"
                           z3="5.41205"
                           zFract="0.25105312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36487"
                           xFract="0.14102838"
                           y3="2.84678"
                           yFract="0.63471657"
                           z3="5.53867"
                           zFract="0.24956772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65446"
                           xFract="0.63547349"
                           y3="0.63964"
                           yFract="0.1426138"
                           z3="5.47671"
                           zFract="0.24661138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93003"
                           xFract="0.63595658"
                           y3="2.85571"
                           yFract="0.6367076"
                           z3="5.6890"
                           zFract="0.24923901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21397"
                           xFract="0.28235775"
                           y3="1.31158"
                           yFract="0.29242919"
                           z3="7.6303"
                           zFract="0.3511866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50317"
                           xFract="0.28439861"
                           y3="3.53735"
                           yFract="0.7886857"
                           z3="7.8526"
                           zFract="0.35423067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81385"
                           xFract="0.78349634"
                           y3="1.32503"
                           yFract="0.29542799"
                           z3="7.76365"
                           zFract="0.34994955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1074"
                           xFract="0.7876143"
                           y3="3.53967"
                           yFract="0.78920296"
                           z3="7.80262"
                           zFract="0.34435572"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36178"
                           xFract="0.43313076"
                           y3="1.95205"
                           yFract="0.43522804"
                           z3="9.71892"
                           zFract="0.4452825"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68139"
                           xFract="-0.24175534"
                           y3="3.36287"
                           yFract="0.74978373"
                           z3="12.20107"
                           zFract="0.56769293"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12112"
                           xFract="-0.06450475"
                           y3="4.27309"
                           yFract="0.9527259"
                           z3="8.46937"
                           zFract="0.38607028"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22964"
                           xFract="0.458551"
                           y3="-0.24758"
                           yFract="-0.05520031"
                           z3="8.32562"
                           zFract="0.38652941"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.71034"
                           xFract="0.01019615"
                           y3="2.88543"
                           yFract="0.64333396"
                           z3="11.60851"
                           zFract="0.5375823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06472"
                           xFract="0.13600317"
                           y3="0.62882"
                           yFract="0.14020138"
                           z3="5.41204"
                           zFract="0.25105301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36482"
                           xFract="0.14101094"
                           y3="2.84685"
                           yFract="0.63473218"
                           z3="5.53859"
                           zFract="0.24956398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65435"
                           xFract="0.63545111"
                           y3="0.63965"
                           yFract="0.14261603"
                           z3="5.47668"
                           zFract="0.24661026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92979"
                           xFract="0.63593239"
                           y3="2.85551"
                           yFract="0.63666301"
                           z3="5.68893"
                           zFract="0.24923673"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21404"
                           xFract="0.28234685"
                           y3="1.3118"
                           yFract="0.29247824"
                           z3="7.63052"
                           zFract="0.3511964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50325"
                           xFract="0.28441963"
                           y3="3.5373"
                           yFract="0.78867455"
                           z3="7.85244"
                           zFract="0.35422298"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81379"
                           xFract="0.78351805"
                           y3="1.32473"
                           yFract="0.29536111"
                           z3="7.76367"
                           zFract="0.34995117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10733"
                           xFract="0.78760076"
                           y3="3.53967"
                           yFract="0.78920296"
                           z3="7.80271"
                           zFract="0.34436017"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36173"
                           xFract="0.43310777"
                           y3="1.95217"
                           yFract="0.4352548"
                           z3="9.71879"
                           zFract="0.44527632"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68139"
                           xFract="-0.24176756"
                           y3="3.36298"
                           yFract="0.74980825"
                           z3="12.20109"
                           zFract="0.56769369"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12113"
                           xFract="-0.06444839"
                           y3="4.2726"
                           yFract="0.95261665"
                           z3="8.46945"
                           zFract="0.38607484"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22976"
                           xFract="0.45854977"
                           y3="-0.24736"
                           yFract="-0.05515126"
                           z3="8.3256"
                           zFract="0.38652775"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.71027"
                           xFract="0.01019595"
                           y3="2.88531"
                           yFract="0.6433072"
                           z3="11.60847"
                           zFract="0.53758082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06454"
                           xFract="0.13600391"
                           y3="0.6285"
                           yFract="0.14013003"
                           z3="5.41199"
                           zFract="0.2510517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36467"
                           xFract="0.14095973"
                           y3="2.84705"
                           yFract="0.63477677"
                           z3="5.53834"
                           zFract="0.24955229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65403"
                           xFract="0.6353837"
                           y3="0.6397"
                           yFract="0.14262718"
                           z3="5.47659"
                           zFract="0.24660686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.63585485"
                           y3="2.85492"
                           yFract="0.63653146"
                           z3="5.68873"
                           zFract="0.24923043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21425"
                           xFract="0.28231526"
                           y3="1.31245"
                           yFract="0.29262316"
                           z3="7.63118"
                           zFract="0.35122583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50349"
                           xFract="0.28448158"
                           y3="3.53716"
                           yFract="0.78864334"
                           z3="7.85199"
                           zFract="0.3542013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81359"
                           xFract="0.78357934"
                           y3="1.32383"
                           yFract="0.29516044"
                           z3="7.76376"
                           zFract="0.34995749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10712"
                           xFract="0.78756128"
                           y3="3.53966"
                           yFract="0.78920073"
                           z3="7.80298"
                           zFract="0.34437352"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36155"
                           xFract="0.43303299"
                           y3="1.95253"
                           yFract="0.43533506"
                           z3="9.71839"
                           zFract="0.44525737"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.6814"
                           xFract="-0.24180338"
                           y3="3.36332"
                           yFract="0.74988406"
                           z3="12.20113"
                           zFract="0.56769498"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12117"
                           xFract="-0.0642774"
                           y3="4.27113"
                           yFract="0.9522889"
                           z3="8.46968"
                           zFract="0.38608802"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2301"
                           xFract="0.4585422"
                           y3="-0.2467"
                           yFract="-0.0550041"
                           z3="8.32551"
                           zFract="0.38652142"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.71007"
                           xFract="0.01019948"
                           y3="2.88493"
                           yFract="0.64322248"
                           z3="11.60834"
                           zFract="0.5375759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.301">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06417"
                           xFract="0.13600457"
                           y3="0.62785"
                           yFract="0.13998511"
                           z3="5.41189"
                           zFract="0.25104914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36437"
                           xFract="0.1408573"
                           y3="2.84745"
                           yFract="0.63486596"
                           z3="5.53785"
                           zFract="0.24952939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.63524997"
                           y3="0.63979"
                           yFract="0.14264724"
                           z3="5.47642"
                           zFract="0.24660054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92758"
                           xFract="0.63570171"
                           y3="2.85374"
                           yFract="0.63626837"
                           z3="5.68832"
                           zFract="0.24921731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21467"
                           xFract="0.28224986"
                           y3="1.31377"
                           yFract="0.29291747"
                           z3="7.63249"
                           zFract="0.35128418"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50397"
                           xFract="0.28460436"
                           y3="3.53689"
                           yFract="0.78858314"
                           z3="7.85107"
                           zFract="0.35415699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8132"
                           xFract="0.78370275"
                           y3="1.32204"
                           yFract="0.29476134"
                           z3="7.76394"
                           zFract="0.34997009"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10671"
                           xFract="0.78748312"
                           y3="3.53965"
                           yFract="0.78919851"
                           z3="7.80352"
                           zFract="0.34440018"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3612"
                           xFract="0.43288647"
                           y3="1.95324"
                           yFract="0.43549336"
                           z3="9.7176"
                           zFract="0.44521995"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.6814"
                           xFract="-0.2418778"
                           y3="3.36399"
                           yFract="0.75003344"
                           z3="12.20122"
                           zFract="0.5676981"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12125"
                           xFract="-0.0639343"
                           y3="4.26818"
                           yFract="0.95163117"
                           z3="8.47014"
                           zFract="0.38611441"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23079"
                           xFract="0.45852899"
                           y3="-0.24538"
                           yFract="-0.0547098"
                           z3="8.32534"
                           zFract="0.38650921"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70968"
                           xFract="0.01020849"
                           y3="2.88417"
                           yFract="0.64305303"
                           z3="11.60808"
                           zFract="0.53756603"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.302">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06408"
                           xFract="0.13600494"
                           y3="0.62769"
                           yFract="0.13994943"
                           z3="5.41187"
                           zFract="0.25104873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36429"
                           xFract="0.14083073"
                           y3="2.84755"
                           yFract="0.63488825"
                           z3="5.53773"
                           zFract="0.24952379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65323"
                           xFract="0.63521682"
                           y3="0.63981"
                           yFract="0.1426517"
                           z3="5.47638"
                           zFract="0.24659908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92723"
                           xFract="0.63566626"
                           y3="2.85345"
                           yFract="0.63620371"
                           z3="5.68822"
                           zFract="0.24921409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21477"
                           xFract="0.28223365"
                           y3="1.31409"
                           yFract="0.29298882"
                           z3="7.63281"
                           zFract="0.35129844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50409"
                           xFract="0.28463534"
                           y3="3.53682"
                           yFract="0.78856753"
                           z3="7.85085"
                           zFract="0.35414639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81311"
                           xFract="0.78373422"
                           y3="1.3216"
                           yFract="0.29466324"
                           z3="7.76398"
                           zFract="0.34997297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10661"
                           xFract="0.78746379"
                           y3="3.53965"
                           yFract="0.78919851"
                           z3="7.80365"
                           zFract="0.3444066"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36112"
                           xFract="0.43285101"
                           y3="1.95342"
                           yFract="0.4355335"
                           z3="9.71741"
                           zFract="0.44521092"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.6814"
                           xFract="-0.24189557"
                           y3="3.36415"
                           yFract="0.75006912"
                           z3="12.20124"
                           zFract="0.56769878"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12126"
                           xFract="-0.0638524"
                           y3="4.26746"
                           yFract="0.95147064"
                           z3="8.47026"
                           zFract="0.38612124"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23096"
                           xFract="0.45852632"
                           y3="-0.24506"
                           yFract="-0.05463845"
                           z3="8.3253"
                           zFract="0.3865063"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70958"
                           xFract="0.01020915"
                           y3="2.88399"
                           yFract="0.6430129"
                           z3="11.60801"
                           zFract="0.53756332"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.303">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06376"
                           xFract="0.13595751"
                           y3="0.62756"
                           yFract="0.13992045"
                           z3="5.41171"
                           zFract="0.25104232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36418"
                           xFract="0.14079503"
                           y3="2.84768"
                           yFract="0.63491724"
                           z3="5.53737"
                           zFract="0.24950692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65303"
                           xFract="0.63519814"
                           y3="0.63963"
                           yFract="0.14261157"
                           z3="5.47633"
                           zFract="0.2465976"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92705"
                           xFract="0.635667"
                           y3="2.85313"
                           yFract="0.63613237"
                           z3="5.68823"
                           zFract="0.24921561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21484"
                           xFract="0.28224274"
                           y3="1.31413"
                           yFract="0.29299773"
                           z3="7.63283"
                           zFract="0.35129912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5042"
                           xFract="0.28465994"
                           y3="3.53679"
                           yFract="0.78856084"
                           z3="7.85067"
                           zFract="0.35413763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81299"
                           xFract="0.7837199"
                           y3="1.32152"
                           yFract="0.29464541"
                           z3="7.7642"
                           zFract="0.34998383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10628"
                           xFract="0.78742887"
                           y3="3.53939"
                           yFract="0.78914054"
                           z3="7.8036"
                           zFract="0.34440563"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36126"
                           xFract="0.43286586"
                           y3="1.95353"
                           yFract="0.43555802"
                           z3="9.71759"
                           zFract="0.44521882"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68191"
                           xFract="-0.24181141"
                           y3="3.36428"
                           yFract="0.7500981"
                           z3="12.20111"
                           zFract="0.56769096"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12138"
                           xFract="-0.06374146"
                           y3="4.26667"
                           yFract="0.9512945"
                           z3="8.47029"
                           zFract="0.38612363"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2309"
                           xFract="0.45848918"
                           y3="-0.24483"
                           yFract="-0.05458717"
                           z3="8.32523"
                           zFract="0.38650279"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.7092"
                           xFract="0.01015123"
                           y3="2.88385"
                           yFract="0.64298168"
                           z3="11.60816"
                           zFract="0.53757172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.304">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06356"
                           xFract="0.13592773"
                           y3="0.62748"
                           yFract="0.13990261"
                           z3="5.41161"
                           zFract="0.25103832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36411"
                           xFract="0.1407715"
                           y3="2.84777"
                           yFract="0.6349373"
                           z3="5.53714"
                           zFract="0.24949613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6529"
                           xFract="0.63518634"
                           y3="0.63951"
                           yFract="0.14258481"
                           z3="5.47629"
                           zFract="0.24659629"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92694"
                           xFract="0.63566905"
                           y3="2.85292"
                           yFract="0.63608555"
                           z3="5.68824"
                           zFract="0.24921675"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21488"
                           xFract="0.28224825"
                           y3="1.31415"
                           yFract="0.29300219"
                           z3="7.63283"
                           zFract="0.35129897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50427"
                           xFract="0.2846768"
                           y3="3.53676"
                           yFract="0.78855415"
                           z3="7.85056"
                           zFract="0.3541323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81292"
                           xFract="0.78371081"
                           y3="1.32148"
                           yFract="0.29463649"
                           z3="7.76433"
                           zFract="0.34999022"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10608"
                           xFract="0.78740797"
                           y3="3.53923"
                           yFract="0.78910486"
                           z3="7.80358"
                           zFract="0.34440553"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36135"
                           xFract="0.43287549"
                           y3="1.9536"
                           yFract="0.43557363"
                           z3="9.71771"
                           zFract="0.4452241"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68223"
                           xFract="-0.24175843"
                           y3="3.36436"
                           yFract="0.75011594"
                           z3="12.20103"
                           zFract="0.56768613"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12145"
                           xFract="-0.06367351"
                           y3="4.26618"
                           yFract="0.95118525"
                           z3="8.47031"
                           zFract="0.38612519"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23087"
                           xFract="0.45846894"
                           y3="-0.2447"
                           yFract="-0.05455818"
                           z3="8.32519"
                           zFract="0.38650077"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70896"
                           xFract="0.01011483"
                           y3="2.88376"
                           yFract="0.64296162"
                           z3="11.60826"
                           zFract="0.53757728"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.305">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06337"
                           xFract="0.13589767"
                           y3="0.62742"
                           yFract="0.13988923"
                           z3="5.41152"
                           zFract="0.25103472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36403"
                           xFract="0.14075048"
                           y3="2.84782"
                           yFract="0.63494845"
                           z3="5.53694"
                           zFract="0.24948684"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65277"
                           xFract="0.63517453"
                           y3="0.63939"
                           yFract="0.14255806"
                           z3="5.47627"
                           zFract="0.24659592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92688"
                           xFract="0.63567633"
                           y3="2.85275"
                           yFract="0.63604764"
                           z3="5.68826"
                           zFract="0.24921815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21491"
                           xFract="0.28225627"
                           y3="1.31413"
                           yFract="0.29299773"
                           z3="7.63277"
                           zFract="0.35129609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50432"
                           xFract="0.28468758"
                           y3="3.53675"
                           yFract="0.78855192"
                           z3="7.85047"
                           zFract="0.35412793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81286"
                           xFract="0.78370143"
                           y3="1.32146"
                           yFract="0.29463203"
                           z3="7.76448"
                           zFract="0.3499975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10591"
                           xFract="0.78739287"
                           y3="3.53907"
                           yFract="0.78906919"
                           z3="7.80352"
                           zFract="0.34440346"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36148"
                           xFract="0.4328984"
                           y3="1.95362"
                           yFract="0.43557809"
                           z3="9.71788"
                           zFract="0.44523171"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68232"
                           xFract="-0.24176102"
                           y3="3.36454"
                           yFract="0.75015607"
                           z3="12.20108"
                           zFract="0.56768793"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1215"
                           xFract="-0.06361942"
                           y3="4.26578"
                           yFract="0.95109607"
                           z3="8.47029"
                           zFract="0.38612477"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2308"
                           xFract="0.4584443"
                           y3="-0.2446"
                           yFract="-0.05453589"
                           z3="8.32515"
                           zFract="0.38649892"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70896"
                           xFract="0.01013482"
                           y3="2.88358"
                           yFract="0.64292148"
                           z3="11.60823"
                           zFract="0.53757617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.306">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06279"
                           xFract="0.13580441"
                           y3="0.62725"
                           yFract="0.13985133"
                           z3="5.41123"
                           zFract="0.25102301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3638"
                           xFract="0.14068713"
                           y3="2.84799"
                           yFract="0.63498635"
                           z3="5.53632"
                           zFract="0.24945799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65238"
                           xFract="0.63514134"
                           y3="0.63901"
                           yFract="0.14247333"
                           z3="5.4762"
                           zFract="0.24659438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9267"
                           xFract="0.63569818"
                           y3="2.85224"
                           yFract="0.63593393"
                           z3="5.68831"
                           zFract="0.24922188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21497"
                           xFract="0.28227232"
                           y3="1.31409"
                           yFract="0.29298882"
                           z3="7.63259"
                           zFract="0.35128749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50445"
                           xFract="0.28471715"
                           y3="3.53671"
                           yFract="0.788543"
                           z3="7.8502"
                           zFract="0.35411489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81267"
                           xFract="0.78367136"
                           y3="1.3214"
                           yFract="0.29461865"
                           z3="7.76492"
                           zFract="0.3500189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1054"
                           xFract="0.7873487"
                           y3="3.53858"
                           yFract="0.78895994"
                           z3="7.80335"
                           zFract="0.34439773"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36188"
                           xFract="0.43297018"
                           y3="1.95367"
                           yFract="0.43558924"
                           z3="9.71841"
                           zFract="0.44525546"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68258"
                           xFract="-0.24176961"
                           y3="3.36507"
                           yFract="0.75027424"
                           z3="12.20125"
                           zFract="0.56769431"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12167"
                           xFract="-0.06345216"
                           y3="4.26457"
                           yFract="0.95082629"
                           z3="8.47026"
                           zFract="0.38612488"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23059"
                           xFract="0.45837038"
                           y3="-0.2443"
                           yFract="-0.054469"
                           z3="8.32505"
                           zFract="0.38649431"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70895"
                           xFract="0.01019397"
                           y3="2.88303"
                           yFract="0.64279885"
                           z3="11.60814"
                           zFract="0.53757287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.307">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06163"
                           xFract="0.13561902"
                           y3="0.6269"
                           yFract="0.13977329"
                           z3="5.41067"
                           zFract="0.25100054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36333"
                           xFract="0.14055962"
                           y3="2.84832"
                           yFract="0.63505993"
                           z3="5.53509"
                           zFract="0.2494008"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6516"
                           xFract="0.63507606"
                           y3="0.63824"
                           yFract="0.14230166"
                           z3="5.47606"
                           zFract="0.24659132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92634"
                           xFract="0.63574297"
                           y3="2.85121"
                           yFract="0.63570428"
                           z3="5.68842"
                           zFract="0.24922982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21511"
                           xFract="0.28230938"
                           y3="1.3140"
                           yFract="0.29296875"
                           z3="7.63222"
                           zFract="0.3512698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50473"
                           xFract="0.28478017"
                           y3="3.53663"
                           yFract="0.78852517"
                           z3="7.84966"
                           zFract="0.35408875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81228"
                           xFract="0.78360818"
                           y3="1.32129"
                           yFract="0.29459412"
                           z3="7.76581"
                           zFract="0.35006217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10439"
                           xFract="0.78726116"
                           y3="3.53761"
                           yFract="0.78874367"
                           z3="7.80302"
                           zFract="0.34438671"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36268"
                           xFract="0.43311151"
                           y3="1.95379"
                           yFract="0.43561599"
                           z3="9.71945"
                           zFract="0.44530199"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68311"
                           xFract="-0.24178599"
                           y3="3.36614"
                           yFract="0.75051281"
                           z3="12.20159"
                           zFract="0.56770702"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12201"
                           xFract="-0.06311766"
                           y3="4.26215"
                           yFract="0.95028673"
                           z3="8.47019"
                           zFract="0.38612464"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23017"
                           xFract="0.45822254"
                           y3="-0.2437"
                           yFract="-0.05433522"
                           z3="8.32483"
                           zFract="0.38648415"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70894"
                           xFract="0.01031421"
                           y3="2.88193"
                           yFract="0.6425536"
                           z3="11.60796"
                           zFract="0.53756625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.308">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06204"
                           xFract="0.13568496"
                           y3="0.62702"
                           yFract="0.13980005"
                           z3="5.41086"
                           zFract="0.25100811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36349"
                           xFract="0.14060388"
                           y3="2.8482"
                           yFract="0.63503318"
                           z3="5.53552"
                           zFract="0.24942081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65187"
                           xFract="0.63509827"
                           y3="0.63851"
                           yFract="0.14236185"
                           z3="5.47611"
                           zFract="0.24659245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92646"
                           xFract="0.63572619"
                           y3="2.85157"
                           yFract="0.63578455"
                           z3="5.68838"
                           zFract="0.24922699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21506"
                           xFract="0.28229638"
                           y3="1.31403"
                           yFract="0.29297544"
                           z3="7.63235"
                           zFract="0.35127602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50463"
                           xFract="0.2847575"
                           y3="3.53666"
                           yFract="0.78853186"
                           z3="7.84984"
                           zFract="0.35409748"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81242"
                           xFract="0.78363081"
                           y3="1.32133"
                           yFract="0.29460304"
                           z3="7.7655"
                           zFract="0.35004708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10474"
                           xFract="0.78729107"
                           y3="3.53795"
                           yFract="0.78881947"
                           z3="7.80313"
                           zFract="0.34439032"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3624"
                           xFract="0.43306182"
                           y3="1.95375"
                           yFract="0.43560707"
                           z3="9.71909"
                           zFract="0.44528589"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68293"
                           xFract="-0.24177969"
                           y3="3.36577"
                           yFract="0.75043031"
                           z3="12.20147"
                           zFract="0.5677025"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12189"
                           xFract="-0.06323415"
                           y3="4.26299"
                           yFract="0.95047401"
                           z3="8.47022"
                           zFract="0.386125"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23032"
                           xFract="0.45827487"
                           y3="-0.24391"
                           yFract="-0.05438205"
                           z3="8.32491"
                           zFract="0.38648784"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70895"
                           xFract="0.01027394"
                           y3="2.88231"
                           yFract="0.64263832"
                           z3="11.60802"
                           zFract="0.53756842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.309">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06186"
                           xFract="0.13565127"
                           y3="0.62701"
                           yFract="0.13979782"
                           z3="5.41084"
                           zFract="0.2510077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36334"
                           xFract="0.14058598"
                           y3="2.8481"
                           yFract="0.63501088"
                           z3="5.53546"
                           zFract="0.24941858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65163"
                           xFract="0.63506631"
                           y3="0.63838"
                           yFract="0.14233287"
                           z3="5.47612"
                           zFract="0.24659383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92641"
                           xFract="0.63573096"
                           y3="2.85144"
                           yFract="0.63575557"
                           z3="5.68837"
                           zFract="0.24922688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21504"
                           xFract="0.28229362"
                           y3="1.31402"
                           yFract="0.29297321"
                           z3="7.63213"
                           zFract="0.35126572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50455"
                           xFract="0.28475092"
                           y3="3.53658"
                           yFract="0.78851402"
                           z3="7.84973"
                           zFract="0.35409265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81231"
                           xFract="0.78364064"
                           y3="1.32105"
                           yFract="0.29454061"
                           z3="7.76581"
                           zFract="0.35006248"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10482"
                           xFract="0.78731875"
                           y3="3.53784"
                           yFract="0.78879495"
                           z3="7.80311"
                           zFract="0.34438933"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3627"
                           xFract="0.43313426"
                           y3="1.95362"
                           yFract="0.43557809"
                           z3="9.71923"
                           zFract="0.44529184"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68308"
                           xFract="-0.24177624"
                           y3="3.3660"
                           yFract="0.75048159"
                           z3="12.20156"
                           zFract="0.56770593"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12183"
                           xFract="-0.0632191"
                           y3="4.26275"
                           yFract="0.9504205"
                           z3="8.47006"
                           zFract="0.38611803"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23018"
                           xFract="0.45824114"
                           y3="-0.24385"
                           yFract="-0.05436867"
                           z3="8.32489"
                           zFract="0.3864872"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70895"
                           xFract="0.0103017"
                           y3="2.88206"
                           yFract="0.64258258"
                           z3="11.6080"
                           zFract="0.53756789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.310">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06134"
                           xFract="0.13555185"
                           y3="0.6270"
                           yFract="0.13979559"
                           z3="5.41077"
                           zFract="0.25100592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36287"
                           xFract="0.14052955"
                           y3="2.84779"
                           yFract="0.63494176"
                           z3="5.53528"
                           zFract="0.24941197"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65091"
                           xFract="0.63496931"
                           y3="0.6380"
                           yFract="0.14224814"
                           z3="5.47614"
                           zFract="0.24659748"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92625"
                           xFract="0.63574001"
                           y3="2.85108"
                           yFract="0.6356753"
                           z3="5.68835"
                           zFract="0.249227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2150"
                           xFract="0.28229033"
                           y3="1.31398"
                           yFract="0.29296429"
                           z3="7.63146"
                           zFract="0.35123431"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5043"
                           xFract="0.28472925"
                           y3="3.53634"
                           yFract="0.78846051"
                           z3="7.84938"
                           zFract="0.35407727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8120"
                           xFract="0.783674"
                           y3="1.32021"
                           yFract="0.29435333"
                           z3="7.76674"
                           zFract="0.35010863"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10504"
                           xFract="0.78739793"
                           y3="3.53751"
                           yFract="0.78872137"
                           z3="7.80303"
                           zFract="0.34438547"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36358"
                           xFract="0.43334992"
                           y3="1.95321"
                           yFract="0.43548668"
                           z3="9.71963"
                           zFract="0.44530885"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68353"
                           xFract="-0.24176809"
                           y3="3.36671"
                           yFract="0.75063989"
                           z3="12.20184"
                           zFract="0.56771665"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12162"
                           xFract="-0.06317862"
                           y3="4.26202"
                           yFract="0.95025774"
                           z3="8.4696"
                           zFract="0.38609817"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22977"
                           xFract="0.45814077"
                           y3="-0.24366"
                           yFract="-0.05432631"
                           z3="8.32482"
                           zFract="0.38648476"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70897"
                           xFract="0.01038776"
                           y3="2.88132"
                           yFract="0.64241759"
                           z3="11.60792"
                           zFract="0.5375653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.311">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06028"
                           xFract="0.13534915"
                           y3="0.62698"
                           yFract="0.13979113"
                           z3="5.41063"
                           zFract="0.25100241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36193"
                           xFract="0.14041779"
                           y3="2.84716"
                           yFract="0.6348013"
                           z3="5.53492"
                           zFract="0.24939876"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64947"
                           xFract="0.63477533"
                           y3="0.63724"
                           yFract="0.1420787"
                           z3="5.47619"
                           zFract="0.24660526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92592"
                           xFract="0.63575729"
                           y3="2.85035"
                           yFract="0.63551254"
                           z3="5.68831"
                           zFract="0.24922729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21491"
                           xFract="0.28228071"
                           y3="1.31391"
                           yFract="0.29294868"
                           z3="7.63011"
                           zFract="0.35117104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5038"
                           xFract="0.28468589"
                           y3="3.53586"
                           yFract="0.78835349"
                           z3="7.84869"
                           zFract="0.35404699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81138"
                           xFract="0.78374072"
                           y3="1.31853"
                           yFract="0.29397876"
                           z3="7.76859"
                           zFract="0.35020045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1055"
                           xFract="0.78755906"
                           y3="3.53686"
                           yFract="0.78857645"
                           z3="7.80287"
                           zFract="0.34437768"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36535"
                           xFract="0.43378097"
                           y3="1.95241"
                           yFract="0.43530831"
                           z3="9.72044"
                           zFract="0.44534327"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68444"
                           xFract="-0.24174987"
                           y3="3.36813"
                           yFract="0.7509565"
                           z3="12.20239"
                           zFract="0.56773758"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12122"
                           xFract="-0.06309269"
                           y3="4.26055"
                           yFract="0.94992999"
                           z3="8.46868"
                           zFract="0.3860584"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22895"
                           xFract="0.45794115"
                           y3="-0.24329"
                           yFract="-0.05424381"
                           z3="8.32469"
                           zFract="0.38648038"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.7090"
                           xFract="0.01055793"
                           y3="2.87984"
                           yFract="0.64208761"
                           z3="11.60777"
                           zFract="0.53756061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.312">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0608"
                           xFract="0.13544857"
                           y3="0.62699"
                           yFract="0.13979336"
                           z3="5.4107"
                           zFract="0.2510042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36239"
                           xFract="0.14047229"
                           y3="2.84747"
                           yFract="0.63487042"
                           z3="5.5351"
                           zFract="0.2494054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65018"
                           xFract="0.6348715"
                           y3="0.63761"
                           yFract="0.14216119"
                           z3="5.47617"
                           zFract="0.24660166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92608"
                           xFract="0.63574824"
                           y3="2.85071"
                           yFract="0.6355928"
                           z3="5.68833"
                           zFract="0.24922717"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21495"
                           xFract="0.28228511"
                           y3="1.31394"
                           yFract="0.29295537"
                           z3="7.63077"
                           zFract="0.35120199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50405"
                           xFract="0.28470868"
                           y3="3.53609"
                           yFract="0.78840477"
                           z3="7.84903"
                           zFract="0.35406191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81169"
                           xFract="0.78370847"
                           y3="1.31936"
                           yFract="0.29416381"
                           z3="7.76768"
                           zFract="0.35015526"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10528"
                           xFract="0.78748098"
                           y3="3.53718"
                           yFract="0.7886478"
                           z3="7.80295"
                           zFract="0.34438156"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36448"
                           xFract="0.43356945"
                           y3="1.9528"
                           yFract="0.43539526"
                           z3="9.72004"
                           zFract="0.44532627"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68399"
                           xFract="-0.24175913"
                           y3="3.36743"
                           yFract="0.75080042"
                           z3="12.20212"
                           zFract="0.56772732"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12142"
                           xFract="-0.06313399"
                           y3="4.26127"
                           yFract="0.95009052"
                           z3="8.46913"
                           zFract="0.38607784"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22935"
                           xFract="0.45803958"
                           y3="-0.24348"
                           yFract="-0.05428617"
                           z3="8.32475"
                           zFract="0.38648237"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70898"
                           xFract="0.01047299"
                           y3="2.88057"
                           yFract="0.64225037"
                           z3="11.60785"
                           zFract="0.53756322"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.313">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06063"
                           xFract="0.13541903"
                           y3="0.62696"
                           yFract="0.13978667"
                           z3="5.41069"
                           zFract="0.25100426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36227"
                           xFract="0.14046242"
                           y3="2.84735"
                           yFract="0.63484366"
                           z3="5.53507"
                           zFract="0.24940454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64999"
                           xFract="0.63484254"
                           y3="0.63754"
                           yFract="0.14214558"
                           z3="5.47618"
                           zFract="0.24660279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92599"
                           xFract="0.63574306"
                           y3="2.8506"
                           yFract="0.63556828"
                           z3="5.68835"
                           zFract="0.24922855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21492"
                           xFract="0.28228486"
                           y3="1.31389"
                           yFract="0.29294422"
                           z3="7.63056"
                           zFract="0.35119226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50404"
                           xFract="0.28472007"
                           y3="3.53597"
                           yFract="0.78837801"
                           z3="7.84893"
                           zFract="0.35405743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81158"
                           xFract="0.78371275"
                           y3="1.31913"
                           yFract="0.29411253"
                           z3="7.76797"
                           zFract="0.35016964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10526"
                           xFract="0.78748711"
                           y3="3.53709"
                           yFract="0.78862773"
                           z3="7.80294"
                           zFract="0.34438129"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3648"
                           xFract="0.43364798"
                           y3="1.95265"
                           yFract="0.43536182"
                           z3="9.72008"
                           zFract="0.44532748"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68435"
                           xFract="-0.24170508"
                           y3="3.36757"
                           yFract="0.75083164"
                           z3="12.20212"
                           zFract="0.56772605"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12132"
                           xFract="-0.06313222"
                           y3="4.26108"
                           yFract="0.95004816"
                           z3="8.46903"
                           zFract="0.38607373"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22922"
                           xFract="0.45801112"
                           y3="-0.24345"
                           yFract="-0.05427948"
                           z3="8.3247"
                           zFract="0.38648034"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70881"
                           xFract="0.01045789"
                           y3="2.88041"
                           yFract="0.6422147"
                           z3="11.60793"
                           zFract="0.53756775"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.314">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06018"
                           xFract="0.13534314"
                           y3="0.62686"
                           yFract="0.13976438"
                           z3="5.41066"
                           zFract="0.25100432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36192"
                           xFract="0.1404314"
                           y3="2.84702"
                           yFract="0.63477008"
                           z3="5.53499"
                           zFract="0.24940233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64948"
                           xFract="0.63476616"
                           y3="0.63734"
                           yFract="0.14210099"
                           z3="5.47621"
                           zFract="0.24660601"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92574"
                           xFract="0.63572582"
                           y3="2.85032"
                           yFract="0.63550585"
                           z3="5.68839"
                           zFract="0.24923163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21485"
                           xFract="0.28228577"
                           y3="1.31376"
                           yFract="0.29291524"
                           z3="7.6300"
                           zFract="0.35116627"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5040"
                           xFract="0.28474899"
                           y3="3.53564"
                           yFract="0.78830444"
                           z3="7.84866"
                           zFract="0.35404536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81129"
                           xFract="0.78372443"
                           y3="1.31852"
                           yFract="0.29397653"
                           z3="7.76877"
                           zFract="0.35020921"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10519"
                           xFract="0.78750024"
                           y3="3.53685"
                           yFract="0.78857422"
                           z3="7.80292"
                           zFract="0.34438095"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36567"
                           xFract="0.43386282"
                           y3="1.95223"
                           yFract="0.43526818"
                           z3="9.72019"
                           zFract="0.44533086"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68535"
                           xFract="-0.24155395"
                           y3="3.36795"
                           yFract="0.75091636"
                           z3="12.20212"
                           zFract="0.56772253"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12103"
                           xFract="-0.06313054"
                           y3="4.26056"
                           yFract="0.94993222"
                           z3="8.46875"
                           zFract="0.38606223"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22887"
                           xFract="0.45793568"
                           y3="-0.24338"
                           yFract="-0.05426388"
                           z3="8.32453"
                           zFract="0.38647322"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70835"
                           xFract="0.01041894"
                           y3="2.87996"
                           yFract="0.64211437"
                           z3="11.60816"
                           zFract="0.53758067"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.315">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05998"
                           xFract="0.13531447"
                           y3="0.62677"
                           yFract="0.13974431"
                           z3="5.41067"
                           zFract="0.25100551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36182"
                           xFract="0.14042873"
                           y3="2.84687"
                           yFract="0.63473664"
                           z3="5.53498"
                           zFract="0.24940239"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64935"
                           xFract="0.63474324"
                           y3="0.63732"
                           yFract="0.14209653"
                           z3="5.47622"
                           zFract="0.24660689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92557"
                           xFract="0.63570628"
                           y3="2.8502"
                           yFract="0.6354791"
                           z3="5.68845"
                           zFract="0.24923515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21481"
                           xFract="0.28229358"
                           y3="1.31362"
                           yFract="0.29288403"
                           z3="7.6298"
                           zFract="0.35115719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50408"
                           xFract="0.28478667"
                           y3="3.53544"
                           yFract="0.78825985"
                           z3="7.84858"
                           zFract="0.35404169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81118"
                           xFract="0.78371538"
                           y3="1.31841"
                           yFract="0.293952"
                           z3="7.76902"
                           zFract="0.3502215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1050"
                           xFract="0.78747572"
                           y3="3.53674"
                           yFract="0.78854969"
                           z3="7.80293"
                           zFract="0.34438216"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36608"
                           xFract="0.43396541"
                           y3="1.95202"
                           yFract="0.43522135"
                           z3="9.7201"
                           zFract="0.44532578"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68562"
                           xFract="-0.2415273"
                           y3="3.36818"
                           yFract="0.75096764"
                           z3="12.20225"
                           zFract="0.56772749"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12088"
                           xFract="-0.06313732"
                           y3="4.26036"
                           yFract="0.94988763"
                           z3="8.46874"
                           zFract="0.38606253"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22873"
                           xFract="0.45790972"
                           y3="-0.24339"
                           yFract="-0.05426611"
                           z3="8.32441"
                           zFract="0.38646798"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70834"
                           xFract="0.01045032"
                           y3="2.87966"
                           yFract="0.64204748"
                           z3="11.60817"
                           zFract="0.53758168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.316">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0594"
                           xFract="0.13523344"
                           y3="0.62649"
                           yFract="0.13968188"
                           z3="5.41069"
                           zFract="0.2510086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36151"
                           xFract="0.14041767"
                           y3="2.84643"
                           yFract="0.63463854"
                           z3="5.53493"
                           zFract="0.24940167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64895"
                           xFract="0.63467369"
                           y3="0.63725"
                           yFract="0.14208093"
                           z3="5.47624"
                           zFract="0.24660911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92506"
                           xFract="0.63564767"
                           y3="2.84984"
                           yFract="0.63539883"
                           z3="5.68863"
                           zFract="0.24924571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21466"
                           xFract="0.2823079"
                           y3="1.31323"
                           yFract="0.29279707"
                           z3="7.62919"
                           zFract="0.35112952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50432"
                           xFract="0.28489971"
                           y3="3.53484"
                           yFract="0.78812607"
                           z3="7.84832"
                           zFract="0.35402974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81086"
                           xFract="0.78368794"
                           y3="1.3181"
                           yFract="0.29388288"
                           z3="7.7698"
                           zFract="0.35025972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10442"
                           xFract="0.78739913"
                           y3="3.53642"
                           yFract="0.78847835"
                           z3="7.80295"
                           zFract="0.34438531"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36729"
                           xFract="0.43426931"
                           y3="1.95139"
                           yFract="0.43508089"
                           z3="9.71985"
                           zFract="0.44531155"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68642"
                           xFract="-0.24144816"
                           y3="3.36886"
                           yFract="0.75111926"
                           z3="12.20263"
                           zFract="0.56774197"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12043"
                           xFract="-0.06315657"
                           y3="4.25975"
                           yFract="0.94975162"
                           z3="8.46869"
                           zFract="0.38606249"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22832"
                           xFract="0.4578349"
                           y3="-0.24343"
                           yFract="-0.05427502"
                           z3="8.32403"
                           zFract="0.38645132"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.7083"
                           xFract="0.01053921"
                           y3="2.87879"
                           yFract="0.64185351"
                           z3="11.60819"
                           zFract="0.53758419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.317">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05824"
                           xFract="0.13507026"
                           y3="0.62594"
                           yFract="0.13955925"
                           z3="5.41072"
                           zFract="0.25101428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36089"
                           xFract="0.14039554"
                           y3="2.84555"
                           yFract="0.63444233"
                           z3="5.53485"
                           zFract="0.24940115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64815"
                           xFract="0.63453235"
                           y3="0.63713"
                           yFract="0.14205417"
                           z3="5.47629"
                           zFract="0.24661397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92403"
                           xFract="0.63552739"
                           y3="2.84913"
                           yFract="0.63524053"
                           z3="5.68899"
                           zFract="0.24926684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21436"
                           xFract="0.28233875"
                           y3="1.31243"
                           yFract="0.2926187"
                           z3="7.62797"
                           zFract="0.3510742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50479"
                           xFract="0.28512496"
                           y3="3.53363"
                           yFract="0.78785629"
                           z3="7.84782"
                           zFract="0.35400683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8102"
                           xFract="0.78363031"
                           y3="1.31747"
                           yFract="0.29374242"
                           z3="7.77136"
                           zFract="0.35033623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10325"
                           xFract="0.78724401"
                           y3="3.53578"
                           yFract="0.78833565"
                           z3="7.8030"
                           zFract="0.34439211"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36972"
                           xFract="0.43487792"
                           y3="1.95014"
                           yFract="0.43480219"
                           z3="9.71933"
                           zFract="0.44528211"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68802"
                           xFract="-0.24129099"
                           y3="3.37023"
                           yFract="0.75142471"
                           z3="12.20341"
                           zFract="0.56777184"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11953"
                           xFract="-0.06319507"
                           y3="4.25853"
                           yFract="0.94947961"
                           z3="8.46859"
                           zFract="0.38606241"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22751"
                           xFract="0.4576883"
                           y3="-0.24352"
                           yFract="-0.05429509"
                           z3="8.32327"
                           zFract="0.38641797"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70822"
                           xFract="0.01071811"
                           y3="2.87704"
                           yFract="0.64146333"
                           z3="11.60823"
                           zFract="0.53758923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.318">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05778"
                           xFract="0.13502131"
                           y3="0.62558"
                           yFract="0.13947899"
                           z3="5.41075"
                           zFract="0.25101762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36059"
                           xFract="0.1403542"
                           y3="2.8454"
                           yFract="0.63440889"
                           z3="5.53484"
                           zFract="0.2494018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64817"
                           xFract="0.63455177"
                           y3="0.63699"
                           yFract="0.14202296"
                           z3="5.47623"
                           zFract="0.24661132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92367"
                           xFract="0.63548223"
                           y3="2.84891"
                           yFract="0.63519148"
                           z3="5.68912"
                           zFract="0.24927438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21408"
                           xFract="0.28230794"
                           y3="1.31222"
                           yFract="0.29257188"
                           z3="7.62763"
                           zFract="0.35105932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50423"
                           xFract="0.28505334"
                           y3="3.5333"
                           yFract="0.78778271"
                           z3="7.84782"
                           zFract="0.354009"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81019"
                           xFract="0.78364948"
                           y3="1.31728"
                           yFract="0.29370006"
                           z3="7.77154"
                           zFract="0.35034506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10308"
                           xFract="0.78725335"
                           y3="3.5354"
                           yFract="0.78825093"
                           z3="7.80291"
                           zFract="0.34438899"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37046"
                           xFract="0.43507097"
                           y3="1.94969"
                           yFract="0.43470186"
                           z3="9.71902"
                           zFract="0.44526611"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68854"
                           xFract="-0.24125598"
                           y3="3.37082"
                           yFract="0.75155626"
                           z3="12.20383"
                           zFract="0.56778915"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1194"
                           xFract="-0.06314135"
                           y3="4.25782"
                           yFract="0.94932131"
                           z3="8.46866"
                           zFract="0.38606727"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22727"
                           xFract="0.45764634"
                           y3="-0.24356"
                           yFract="-0.05430401"
                           z3="8.3231"
                           zFract="0.38641071"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70836"
                           xFract="0.01082958"
                           y3="2.87628"
                           yFract="0.64129388"
                           z3="11.60822"
                           zFract="0.53758962"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.319">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="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="0.13494184"
                           y3="0.62499"
                           yFract="0.13934744"
                           z3="5.41079"
                           zFract="0.25102266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3601"
                           xFract="0.14028723"
                           y3="2.84515"
                           yFract="0.63435315"
                           z3="5.53482"
                           zFract="0.24940268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64821"
                           xFract="0.63458615"
                           y3="0.63675"
                           yFract="0.14196945"
                           z3="5.47614"
                           zFract="0.24660736"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92308"
                           xFract="0.63540926"
                           y3="2.84854"
                           yFract="0.63510898"
                           z3="5.68932"
                           zFract="0.24928613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21363"
                           xFract="0.28226092"
                           y3="1.31186"
                           yFract="0.29249162"
                           z3="7.62707"
                           zFract="0.35103482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50332"
                           xFract="0.2849385"
                           y3="3.53275"
                           yFract="0.78766008"
                           z3="7.84781"
                           zFract="0.35401207"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81017"
                           xFract="0.78368005"
                           y3="1.31697"
                           yFract="0.29363094"
                           z3="7.77185"
                           zFract="0.35036026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10279"
                           xFract="0.78726614"
                           y3="3.53478"
                           yFract="0.78811269"
                           z3="7.80275"
                           zFract="0.34438332"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37168"
                           xFract="0.4353879"
                           y3="1.94896"
                           yFract="0.4345391"
                           z3="9.71852"
                           zFract="0.44524024"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68941"
                           xFract="-0.24119552"
                           y3="3.37179"
                           yFract="0.75177253"
                           z3="12.20454"
                           zFract="0.5678185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11919"
                           xFract="-0.0630509"
                           y3="4.25664"
                           yFract="0.94905822"
                           z3="8.46877"
                           zFract="0.38607503"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22689"
                           xFract="0.45758176"
                           y3="-0.24364"
                           yFract="-0.05432185"
                           z3="8.32281"
                           zFract="0.38639827"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70857"
                           xFract="0.01101012"
                           y3="2.87502"
                           yFract="0.64101295"
                           z3="11.60821"
                           zFract="0.53759065"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.320">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0568"
                           xFract="0.13492403"
                           y3="0.62475"
                           yFract="0.13929393"
                           z3="5.41081"
                           zFract="0.25102466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35991"
                           xFract="0.14025938"
                           y3="2.84507"
                           yFract="0.63433531"
                           z3="5.5348"
                           zFract="0.24940242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64826"
                           xFract="0.63460804"
                           y3="0.63664"
                           yFract="0.14194492"
                           z3="5.4761"
                           zFract="0.24660551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92289"
                           xFract="0.63538585"
                           y3="2.84842"
                           yFract="0.63508223"
                           z3="5.68937"
                           zFract="0.24928923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21346"
                           xFract="0.28224361"
                           y3="1.31172"
                           yFract="0.2924604"
                           z3="7.62689"
                           zFract="0.35102706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50292"
                           xFract="0.28487894"
                           y3="3.53259"
                           yFract="0.78762441"
                           z3="7.84785"
                           zFract="0.35401538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81019"
                           xFract="0.78370057"
                           y3="1.31682"
                           yFract="0.2935975"
                           z3="7.77187"
                           zFract="0.35036139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10271"
                           xFract="0.787274"
                           y3="3.53457"
                           yFract="0.78806587"
                           z3="7.80269"
                           zFract="0.34438107"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37205"
                           xFract="0.43548609"
                           y3="1.94872"
                           yFract="0.43448559"
                           z3="9.71836"
                           zFract="0.44523203"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.68997"
                           xFract="-0.24111502"
                           y3="3.37204"
                           yFract="0.75182827"
                           z3="12.20465"
                           zFract="0.56782165"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11912"
                           xFract="-0.06301556"
                           y3="4.2562"
                           yFract="0.94896012"
                           z3="8.46884"
                           zFract="0.38607927"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22675"
                           xFract="0.45755914"
                           y3="-0.24368"
                           yFract="-0.05433076"
                           z3="8.32271"
                           zFract="0.38639403"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70843"
                           xFract="0.01102192"
                           y3="2.87467"
                           yFract="0.64093491"
                           z3="11.60835"
                           zFract="0.53759824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.321">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0564"
                           xFract="0.13489112"
                           y3="0.62435"
                           yFract="0.13920475"
                           z3="5.41084"
                           zFract="0.2510279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35959"
                           xFract="0.14021196"
                           y3="2.84494"
                           yFract="0.63430633"
                           z3="5.53476"
                           zFract="0.24940168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64834"
                           xFract="0.63464349"
                           y3="0.63646"
                           yFract="0.14190479"
                           z3="5.47603"
                           zFract="0.24660228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92257"
                           xFract="0.63534398"
                           y3="2.84824"
                           yFract="0.63504209"
                           z3="5.68945"
                           zFract="0.24929423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21319"
                           xFract="0.28221917"
                           y3="1.31147"
                           yFract="0.29240466"
                           z3="7.62658"
                           zFract="0.35101364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50224"
                           xFract="0.28477746"
                           y3="3.53232"
                           yFract="0.78756421"
                           z3="7.84791"
                           zFract="0.35402062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81022"
                           xFract="0.78373525"
                           y3="1.31656"
                           yFract="0.29353953"
                           z3="7.77192"
                           zFract="0.3503641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10256"
                           xFract="0.78728498"
                           y3="3.53421"
                           yFract="0.78798561"
                           z3="7.80258"
                           zFract="0.34437692"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37269"
                           xFract="0.43565758"
                           y3="1.94829"
                           yFract="0.43438972"
                           z3="9.7181"
                           zFract="0.44521864"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.69093"
                           xFract="-0.24097607"
                           y3="3.37246"
                           yFract="0.75192191"
                           z3="12.20484"
                           zFract="0.56782714"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1190"
                           xFract="-0.06295324"
                           y3="4.25543"
                           yFract="0.94878844"
                           z3="8.46895"
                           zFract="0.38608609"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22651"
                           xFract="0.45752051"
                           y3="-0.24375"
                           yFract="-0.05434637"
                           z3="8.32253"
                           zFract="0.38638635"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.70818"
                           xFract="0.01104023"
                           y3="2.87407"
                           yFract="0.64080114"
                           z3="11.6086"
                           zFract="0.53761175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl2Cu16">
                     <atomArray count="3 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="21">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 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="21">-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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="21">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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="21">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 -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">-35.19677099</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-35.18531210</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-35.19295136</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1179449E-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="1.0564"
                        xFract="0.13489112"
                        y3="0.62435"
                        yFract="0.13920475"
                        z3="5.41084"
                        zFract="0.2510279"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35959"
                        xFract="0.14021196"
                        y3="2.84494"
                        yFract="0.63430633"
                        z3="5.53476"
                        zFract="0.24940168"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64834"
                        xFract="0.63464349"
                        y3="0.63646"
                        yFract="0.14190479"
                        z3="5.47603"
                        zFract="0.24660228"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92257"
                        xFract="0.63534398"
                        y3="2.84824"
                        yFract="0.63504209"
                        z3="5.68945"
                        zFract="0.24929423"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21319"
                        xFract="0.28221917"
                        y3="1.31147"
                        yFract="0.29240466"
                        z3="7.62658"
                        zFract="0.35101364"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50224"
                        xFract="0.28477746"
                        y3="3.53232"
                        yFract="0.78756421"
                        z3="7.84791"
                        zFract="0.35402062"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81022"
                        xFract="0.78373525"
                        y3="1.31656"
                        yFract="0.29353953"
                        z3="7.77192"
                        zFract="0.3503641"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10256"
                        xFract="0.78728498"
                        y3="3.53421"
                        yFract="0.78798561"
                        z3="7.80258"
                        zFract="0.34437692"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37269"
                        xFract="0.43565758"
                        y3="1.94829"
                        yFract="0.43438972"
                        z3="9.7181"
                        zFract="0.44521864"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="0.69093"
                        xFract="-0.24097607"
                        y3="3.37246"
                        yFract="0.75192191"
                        z3="12.20484"
                        zFract="0.56782714"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1190"
                        xFract="-0.06295324"
                        y3="4.25543"
                        yFract="0.94878844"
                        z3="8.46895"
                        zFract="0.38608609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.22651"
                        xFract="0.45752051"
                        y3="-0.24375"
                        yFract="-0.05434637"
                        z3="8.32253"
                        zFract="0.38638635"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.70818"
                        xFract="0.01104023"
                        y3="2.87407"
                        yFract="0.64080114"
                        z3="11.6086"
                        zFract="0.53761175"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" 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="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
               </bondArray>
               <formula concise="H3Cl2Cu16">
                  <atomArray count="3 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
