<?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">2025-08-29T13:01:05.000</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"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.12237222"
                        xFract="0.95578918"
                        y3="2.05149241"
                        yFract="0.45739967"
                        z3="8.97818101"
                        zFract="0.40222516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 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 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H4Cl2Cu16">
                  <atomArray count="4 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"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.12237224"
                        xFract="0.95578918"
                        y3="2.05149243"
                        yFract="0.45739968"
                        z3="8.97818094"
                        zFract="0.40222516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 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 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H4Cl2Cu16">
                  <atomArray count="4 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">194.0000</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 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
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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"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.12237"
                           xFract="0.95578902"
                           y3="2.05149"
                           yFract="0.45739913"
                           z3="8.97818"
                           zFract="0.40222512"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05961"
                           xFract="0.13614698"
                           y3="0.61863"
                           yFract="0.13792942"
                           z3="5.36513"
                           zFract="0.24887298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35547"
                           xFract="0.13599806"
                           y3="2.87571"
                           yFract="0.64116679"
                           z3="5.52492"
                           zFract="0.24889823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66144"
                           xFract="0.63908527"
                           y3="0.61927"
                           yFract="0.13807211"
                           z3="5.52479"
                           zFract="0.24889221"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94375"
                           xFract="0.63740181"
                           y3="2.86658"
                           yFract="0.63913117"
                           z3="5.6643"
                           zFract="0.24801667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24108"
                           xFract="0.28780437"
                           y3="1.30973"
                           yFract="0.29201671"
                           z3="7.46085"
                           zFract="0.34312196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50236"
                           xFract="0.28231842"
                           y3="3.55467"
                           yFract="0.79254736"
                           z3="7.69791"
                           zFract="0.34691051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82216"
                           xFract="0.79005739"
                           y3="1.28042"
                           yFract="0.28548177"
                           z3="7.7153"
                           zFract="0.34772039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13261"
                           xFract="0.79058229"
                           y3="3.55683"
                           yFract="0.79302895"
                           z3="7.84613"
                           zFract="0.3463058"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.62844"
                           xFract="0.5963489"
                           y3="2.68735"
                           yFract="0.59917014"
                           z3="9.7155"
                           zFract="0.44023826"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.78729"
                           xFract="0.04422884"
                           y3="2.71295"
                           yFract="0.60487791"
                           z3="9.66205"
                           zFract="0.44587353"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42827"
                           xFract="0.96149383"
                           y3="4.27334"
                           yFract="0.95278164"
                           z3="8.96521"
                           zFract="0.39413467"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82366"
                           xFract="0.45696967"
                           y3="4.28214"
                           yFract="0.95474369"
                           z3="9.07451"
                           zFract="0.40678905"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42402"
                           xFract="0.42276231"
                           y3="2.15375"
                           yFract="0.48019897"
                           z3="9.07734"
                           zFract="0.41451581"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13047"
                           xFract="0.9590187"
                           y3="2.03651"
                           yFract="0.4540592"
                           z3="8.96391"
                           zFract="0.40155394"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06135"
                           xFract="0.13610466"
                           y3="0.62204"
                           yFract="0.13868971"
                           z3="5.35997"
                           zFract="0.24861898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35599"
                           xFract="0.13601529"
                           y3="2.87646"
                           yFract="0.64133401"
                           z3="5.52115"
                           zFract="0.24871772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65987"
                           xFract="0.63839524"
                           y3="0.62275"
                           yFract="0.13884801"
                           z3="5.52041"
                           zFract="0.24868441"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94326"
                           xFract="0.63694945"
                           y3="2.8698"
                           yFract="0.6398491"
                           z3="5.66949"
                           zFract="0.24825741"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24495"
                           xFract="0.28699768"
                           y3="1.32373"
                           yFract="0.29513815"
                           z3="7.43316"
                           zFract="0.34178184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49281"
                           xFract="0.27977021"
                           y3="3.56099"
                           yFract="0.79395646"
                           z3="7.65654"
                           zFract="0.34497693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82473"
                           xFract="0.79174483"
                           y3="1.2697"
                           yFract="0.28309165"
                           z3="7.70619"
                           zFract="0.34730135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15365"
                           xFract="0.79343159"
                           y3="3.5678"
                           yFract="0.79547481"
                           z3="7.7802"
                           zFract="0.34311819"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.49195"
                           xFract="0.5821305"
                           y3="2.57778"
                           yFract="0.57474048"
                           z3="9.81113"
                           zFract="0.44532401"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86945"
                           xFract="0.06314364"
                           y3="2.68566"
                           yFract="0.59879334"
                           z3="9.77684"
                           zFract="0.45109433"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44041"
                           xFract="0.95884971"
                           y3="4.31828"
                           yFract="0.96280144"
                           z3="8.93854"
                           zFract="0.3927671"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82631"
                           xFract="0.45047952"
                           y3="4.34519"
                           yFract="0.96880128"
                           z3="9.06695"
                           zFract="0.40631966"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42742"
                           xFract="0.42290319"
                           y3="2.1584"
                           yFract="0.48123573"
                           z3="9.07561"
                           zFract="0.41441667"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.14713"
                           xFract="0.96566027"
                           y3="2.00571"
                           yFract="0.44719205"
                           z3="8.93457"
                           zFract="0.40017394"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06219"
                           xFract="0.1360838"
                           y3="0.62369"
                           yFract="0.13905759"
                           z3="5.35747"
                           zFract="0.24849592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35624"
                           xFract="0.13602364"
                           y3="2.87682"
                           yFract="0.64141428"
                           z3="5.51933"
                           zFract="0.24863058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65911"
                           xFract="0.63806284"
                           y3="0.62442"
                           yFract="0.13922036"
                           z3="5.5183"
                           zFract="0.24858433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94302"
                           xFract="0.63673091"
                           y3="2.87135"
                           yFract="0.64019469"
                           z3="5.6720"
                           zFract="0.24837386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24681"
                           xFract="0.28660649"
                           y3="1.33049"
                           yFract="0.29664535"
                           z3="7.41979"
                           zFract="0.3411348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48819"
                           xFract="0.27853829"
                           y3="3.56404"
                           yFract="0.79463649"
                           z3="7.63656"
                           zFract="0.34404312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82597"
                           xFract="0.79255986"
                           y3="1.26452"
                           yFract="0.28193672"
                           z3="7.70179"
                           zFract="0.34709896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16382"
                           xFract="0.79480911"
                           y3="3.5731"
                           yFract="0.7966565"
                           z3="7.74837"
                           zFract="0.34157922"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.42604"
                           xFract="0.57526338"
                           y3="2.52488"
                           yFract="0.56294592"
                           z3="9.85731"
                           zFract="0.44777991"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.90913"
                           xFract="0.07227874"
                           y3="2.67248"
                           yFract="0.59585474"
                           z3="9.83228"
                           zFract="0.45361582"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44627"
                           xFract="0.95757257"
                           y3="4.33998"
                           yFract="0.96763966"
                           z3="8.92566"
                           zFract="0.39210667"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82759"
                           xFract="0.44734514"
                           y3="4.37564"
                           yFract="0.9755904"
                           z3="9.0633"
                           zFract="0.40609301"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42906"
                           xFract="0.42297147"
                           y3="2.16064"
                           yFract="0.48173516"
                           z3="9.07478"
                           zFract="0.41436906"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.15517"
                           xFract="0.96886725"
                           y3="1.99083"
                           yFract="0.44387441"
                           z3="8.9204"
                           zFract="0.39950748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06251"
                           xFract="0.1360757"
                           y3="0.62432"
                           yFract="0.13919806"
                           z3="5.35652"
                           zFract="0.24844916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35633"
                           xFract="0.13602549"
                           y3="2.87696"
                           yFract="0.64144549"
                           z3="5.51864"
                           zFract="0.24859756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65882"
                           xFract="0.63793569"
                           y3="0.62506"
                           yFract="0.13936305"
                           z3="5.5175"
                           zFract="0.24854638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94293"
                           xFract="0.63664798"
                           y3="2.87194"
                           yFract="0.64032623"
                           z3="5.67295"
                           zFract="0.24841793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24752"
                           xFract="0.28645833"
                           y3="1.33306"
                           yFract="0.29721836"
                           z3="7.4147"
                           zFract="0.34088846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48644"
                           xFract="0.27807002"
                           y3="3.56521"
                           yFract="0.79489735"
                           z3="7.62895"
                           zFract="0.34368741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82645"
                           xFract="0.79287145"
                           y3="1.26255"
                           yFract="0.28149749"
                           z3="7.70011"
                           zFract="0.34702166"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16768"
                           xFract="0.79533102"
                           y3="3.57512"
                           yFract="0.79710688"
                           z3="7.73626"
                           zFract="0.34099373"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.40097"
                           xFract="0.5726523"
                           y3="2.50475"
                           yFract="0.55845774"
                           z3="9.87488"
                           zFract="0.44871429"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.92423"
                           xFract="0.07575443"
                           y3="2.66747"
                           yFract="0.59473771"
                           z3="9.85337"
                           zFract="0.454575"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4485"
                           xFract="0.95708632"
                           y3="4.34824"
                           yFract="0.96948131"
                           z3="8.92076"
                           zFract="0.3918554"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82808"
                           xFract="0.44615377"
                           y3="4.38722"
                           yFract="0.97817227"
                           z3="9.06191"
                           zFract="0.40600672"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42968"
                           xFract="0.42299582"
                           y3="2.1615"
                           yFract="0.4819269"
                           z3="9.07446"
                           zFract="0.41435075"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.15823"
                           xFract="0.97008744"
                           y3="1.98517"
                           yFract="0.44261246"
                           z3="8.91501"
                           zFract="0.39925397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06238"
                           xFract="0.13584732"
                           y3="0.62615"
                           yFract="0.13960608"
                           z3="5.34589"
                           zFract="0.24794527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35908"
                           xFract="0.13679593"
                           y3="2.87481"
                           yFract="0.64096613"
                           z3="5.50838"
                           zFract="0.24810946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65924"
                           xFract="0.6375682"
                           y3="0.6291"
                           yFract="0.14026381"
                           z3="5.50691"
                           zFract="0.2480391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94179"
                           xFract="0.63667081"
                           y3="2.86975"
                           yFract="0.63983795"
                           z3="5.67244"
                           zFract="0.24840083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24357"
                           xFract="0.28715848"
                           y3="1.31988"
                           yFract="0.29427975"
                           z3="7.42501"
                           zFract="0.34140799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49674"
                           xFract="0.27864971"
                           y3="3.57792"
                           yFract="0.79773116"
                           z3="7.62016"
                           zFract="0.34322202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83374"
                           xFract="0.79388766"
                           y3="1.26609"
                           yFract="0.28228676"
                           z3="7.69518"
                           zFract="0.34676226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1590"
                           xFract="0.79278552"
                           y3="3.58293"
                           yFract="0.79884819"
                           z3="7.73854"
                           zFract="0.34111323"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.41795"
                           xFract="0.58018871"
                           y3="2.46645"
                           yFract="0.5499184"
                           z3="9.92508"
                           zFract="0.45109617"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.88277"
                           xFract="0.06873412"
                           y3="2.65851"
                           yFract="0.59273999"
                           z3="9.90084"
                           zFract="0.45694779"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4518"
                           xFract="0.95620164"
                           y3="4.36195"
                           yFract="0.97253808"
                           z3="8.90308"
                           zFract="0.39098938"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.83477"
                           xFract="0.44446845"
                           y3="4.41404"
                           yFract="0.98415204"
                           z3="9.02954"
                           zFract="0.40441639"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42712"
                           xFract="0.42318838"
                           y3="2.15531"
                           yFract="0.48054679"
                           z3="9.07399"
                           zFract="0.41434631"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.16754"
                           xFract="0.9723849"
                           y3="1.98069"
                           yFract="0.4416136"
                           z3="8.90379"
                           zFract="0.39870557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06202"
                           xFract="0.13517576"
                           y3="0.63157"
                           yFract="0.14081452"
                           z3="5.3145"
                           zFract="0.24645724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36719"
                           xFract="0.13906907"
                           y3="2.86846"
                           yFract="0.63955034"
                           z3="5.47807"
                           zFract="0.24666756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66049"
                           xFract="0.63648711"
                           y3="0.64101"
                           yFract="0.14291925"
                           z3="5.47564"
                           zFract="0.24654124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93841"
                           xFract="0.63673593"
                           y3="2.86328"
                           yFract="0.63839541"
                           z3="5.67095"
                           zFract="0.24835114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23191"
                           xFract="0.28922569"
                           y3="1.28097"
                           yFract="0.2856044"
                           z3="7.45544"
                           zFract="0.34294138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52716"
                           xFract="0.28036151"
                           y3="3.61546"
                           yFract="0.80610106"
                           z3="7.5942"
                           zFract="0.34184754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85529"
                           xFract="0.7968933"
                           y3="1.27654"
                           yFract="0.28461669"
                           z3="7.68062"
                           zFract="0.34599613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13336"
                           xFract="0.78526525"
                           y3="3.60601"
                           yFract="0.8039941"
                           z3="7.74528"
                           zFract="0.34146646"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46809"
                           xFract="0.60244337"
                           y3="2.35335"
                           yFract="0.52470168"
                           z3="10.07335"
                           zFract="0.45813125"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.76033"
                           xFract="0.0479994"
                           y3="2.63207"
                           yFract="0.58684495"
                           z3="10.04105"
                           zFract="0.46395609"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46154"
                           xFract="0.95358665"
                           y3="4.40245"
                           yFract="0.98156794"
                           z3="8.85089"
                           zFract="0.3884329"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.27794"
                           xFract="0.43949129"
                           y3="0.00811"
                           yFract="0.0018082"
                           z3="8.6174"
                           zFract="0.39972031"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41955"
                           xFract="0.42375398"
                           y3="2.13704"
                           yFract="0.47647332"
                           z3="9.07259"
                           zFract="0.41433266"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.19504"
                           xFract="0.97916969"
                           y3="1.96747"
                           yFract="0.43866608"
                           z3="8.87064"
                           zFract="0.39708529"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06188"
                           xFract="0.13491324"
                           y3="0.63369"
                           yFract="0.14128719"
                           z3="5.30226"
                           zFract="0.24587699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37035"
                           xFract="0.13995543"
                           y3="2.86598"
                           yFract="0.6389974"
                           z3="5.46625"
                           zFract="0.24610527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66098"
                           xFract="0.6360654"
                           y3="0.64566"
                           yFract="0.14395601"
                           z3="5.46344"
                           zFract="0.24595683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93709"
                           xFract="0.63676173"
                           y3="2.86075"
                           yFract="0.63783132"
                           z3="5.67036"
                           zFract="0.24833135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22737"
                           xFract="0.2900339"
                           y3="1.26579"
                           yFract="0.28221987"
                           z3="7.46731"
                           zFract="0.3435395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53902"
                           xFract="0.28102844"
                           y3="3.6301"
                           yFract="0.80936519"
                           z3="7.58408"
                           zFract="0.34131171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8637"
                           xFract="0.79806606"
                           y3="1.28062"
                           yFract="0.28552636"
                           z3="7.67494"
                           zFract="0.34569724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12335"
                           xFract="0.78233047"
                           y3="3.61501"
                           yFract="0.80600073"
                           z3="7.74791"
                           zFract="0.34160432"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.48765"
                           xFract="0.61112384"
                           y3="2.30924"
                           yFract="0.51486694"
                           z3="10.13118"
                           zFract="0.46087513"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.71258"
                           xFract="0.0399141"
                           y3="2.62175"
                           yFract="0.584544"
                           z3="10.09574"
                           zFract="0.46668972"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46534"
                           xFract="0.95256763"
                           y3="4.41824"
                           yFract="0.98508847"
                           z3="8.83053"
                           zFract="0.3874356"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.28564"
                           xFract="0.43754922"
                           y3="0.0390"
                           yFract="0.00869542"
                           z3="8.58011"
                           zFract="0.3978883"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4166"
                           xFract="0.42397553"
                           y3="2.12991"
                           yFract="0.47488362"
                           z3="9.07204"
                           zFract="0.41432715"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.20577"
                           xFract="0.98181719"
                           y3="1.96231"
                           yFract="0.43751561"
                           z3="8.85771"
                           zFract="0.3964533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06308"
                           xFract="0.13464879"
                           y3="0.63816"
                           yFract="0.14228382"
                           z3="5.28233"
                           zFract="0.24492637"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37042"
                           xFract="0.14045875"
                           y3="2.86157"
                           yFract="0.63801414"
                           z3="5.46274"
                           zFract="0.24594694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66045"
                           xFract="0.63555867"
                           y3="0.6493"
                           yFract="0.14476759"
                           z3="5.45085"
                           zFract="0.24535867"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93841"
                           xFract="0.63724016"
                           y3="2.85874"
                           yFract="0.63738317"
                           z3="5.6653"
                           zFract="0.24809232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22899"
                           xFract="0.28995727"
                           y3="1.2693"
                           yFract="0.28300246"
                           z3="7.48336"
                           zFract="0.34428571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54866"
                           xFract="0.28299986"
                           y3="3.62913"
                           yFract="0.80914892"
                           z3="7.59269"
                           zFract="0.34169148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86776"
                           xFract="0.79553244"
                           y3="1.3105"
                           yFract="0.29218839"
                           z3="7.66828"
                           zFract="0.3453216"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1166"
                           xFract="0.78091443"
                           y3="3.61601"
                           yFract="0.80622369"
                           z3="7.77248"
                           zFract="0.34278059"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.43784"
                           xFract="0.60650414"
                           y3="2.26413"
                           yFract="0.50480924"
                           z3="10.15228"
                           zFract="0.46208906"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.69799"
                           xFract="0.0374355"
                           y3="2.61867"
                           yFract="0.58385729"
                           z3="10.17197"
                           zFract="0.47033118"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46769"
                           xFract="0.95353617"
                           y3="4.41361"
                           yFract="0.98405617"
                           z3="8.80881"
                           zFract="0.38641246"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.29625"
                           xFract="0.43786342"
                           y3="0.05464"
                           yFract="0.01218251"
                           z3="8.53035"
                           zFract="0.3954854"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.43703"
                           xFract="0.42828065"
                           y3="2.12671"
                           yFract="0.47417014"
                           z3="9.1042"
                           zFract="0.41578987"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.22295"
                           xFract="0.98537626"
                           y3="1.96017"
                           yFract="0.43703847"
                           z3="8.82712"
                           zFract="0.394965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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="H4Cl2Cu16">
                     <atomArray count="4 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="1.06629"
                           xFract="0.13394663"
                           y3="0.65007"
                           yFract="0.14493927"
                           z3="5.22917"
                           zFract="0.24239074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3706"
                           xFract="0.14179853"
                           y3="2.84982"
                           yFract="0.63539437"
                           z3="5.45337"
                           zFract="0.24552425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65904"
                           xFract="0.63420766"
                           y3="0.65901"
                           yFract="0.14693252"
                           z3="5.41728"
                           zFract="0.24376371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94192"
                           xFract="0.63851403"
                           y3="2.85338"
                           yFract="0.63618811"
                           z3="5.65181"
                           zFract="0.2474551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23331"
                           xFract="0.28975513"
                           y3="1.27864"
                           yFract="0.2850849"
                           z3="7.52618"
                           zFract="0.34627659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57437"
                           xFract="0.288258"
                           y3="3.62654"
                           yFract="0.80857145"
                           z3="7.61568"
                           zFract="0.34270558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8786"
                           xFract="0.78877536"
                           y3="1.39021"
                           yFract="0.30996049"
                           z3="7.65051"
                           zFract="0.34431935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09859"
                           xFract="0.77713493"
                           y3="3.61869"
                           yFract="0.80682122"
                           z3="7.83803"
                           zFract="0.34591874"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.30495"
                           xFract="0.59417564"
                           y3="2.14381"
                           yFract="0.47798275"
                           z3="10.20859"
                           zFract="0.46532845"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.65905"
                           xFract="0.03082019"
                           y3="2.61045"
                           yFract="0.58202456"
                           z3="10.37534"
                           zFract="0.48004608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47396"
                           xFract="0.95611996"
                           y3="4.40126"
                           yFract="0.98130262"
                           z3="8.75087"
                           zFract="0.38368315"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.32455"
                           xFract="0.43870112"
                           y3="0.09636"
                           yFract="0.02148438"
                           z3="8.39757"
                           zFract="0.38907354"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.49154"
                           xFract="0.43976749"
                           y3="2.11817"
                           yFract="0.47226607"
                           z3="9.1900"
                           zFract="0.41969228"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.2688"
                           xFract="0.99487345"
                           y3="1.95447"
                           yFract="0.4357676"
                           z3="8.7455"
                           zFract="0.39099386"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06815"
                           xFract="0.13441617"
                           y3="0.64908"
                           yFract="0.14471854"
                           z3="5.21767"
                           zFract="0.24184481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36752"
                           xFract="0.14120196"
                           y3="2.84983"
                           yFract="0.6353966"
                           z3="5.46585"
                           zFract="0.24612155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6567"
                           xFract="0.63418286"
                           y3="0.65516"
                           yFract="0.14607413"
                           z3="5.42158"
                           zFract="0.24397964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94612"
                           xFract="0.63843641"
                           y3="2.86139"
                           yFract="0.63797401"
                           z3="5.6427"
                           zFract="0.24700007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24811"
                           xFract="0.28492756"
                           y3="1.34787"
                           yFract="0.30052039"
                           z3="7.48646"
                           zFract="0.34424548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57276"
                           xFract="0.28825327"
                           y3="3.62378"
                           yFract="0.80795609"
                           z3="7.62344"
                           zFract="0.34308072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88603"
                           xFract="0.78725309"
                           y3="1.41685"
                           yFract="0.31590013"
                           z3="7.64084"
                           zFract="0.34379748"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11877"
                           xFract="0.78149056"
                           y3="3.6146"
                           yFract="0.80590932"
                           z3="7.88177"
                           zFract="0.34792966"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.26044"
                           xFract="0.59184447"
                           y3="2.08732"
                           yFract="0.46538777"
                           z3="10.26259"
                           zFract="0.46809731"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.63151"
                           xFract="0.02477179"
                           y3="2.61697"
                           yFract="0.58347826"
                           z3="10.49551"
                           zFract="0.48578063"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47093"
                           xFract="0.95731672"
                           y3="4.38521"
                           yFract="0.97772412"
                           z3="8.71677"
                           zFract="0.38211089"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.34006"
                           xFract="0.44655196"
                           y3="0.05267"
                           yFract="0.01174328"
                           z3="8.37142"
                           zFract="0.38786879"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4952"
                           xFract="0.44150017"
                           y3="2.10894"
                           yFract="0.47020815"
                           z3="9.22552"
                           zFract="0.42137189"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.27455"
                           xFract="0.99464235"
                           y3="1.96656"
                           yFract="0.43846318"
                           z3="8.69518"
                           zFract="0.38858451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07046"
                           xFract="0.13500159"
                           y3="0.64783"
                           yFract="0.14443984"
                           z3="5.20336"
                           zFract="0.24116552"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36369"
                           xFract="0.14046151"
                           y3="2.84983"
                           yFract="0.6353966"
                           z3="5.48138"
                           zFract="0.24686484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65377"
                           xFract="0.63414951"
                           y3="0.65036"
                           yFract="0.14500392"
                           z3="5.42695"
                           zFract="0.2442493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95134"
                           xFract="0.63833718"
                           y3="2.87137"
                           yFract="0.64019915"
                           z3="5.63136"
                           zFract="0.24643366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26653"
                           xFract="0.27892067"
                           y3="1.43402"
                           yFract="0.31972835"
                           z3="7.43702"
                           zFract="0.34171738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57076"
                           xFract="0.28824756"
                           y3="3.62035"
                           yFract="0.80719133"
                           z3="7.63311"
                           zFract="0.34354816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89528"
                           xFract="0.78536079"
                           y3="1.44999"
                           yFract="0.32328901"
                           z3="7.62881"
                           zFract="0.34314823"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1439"
                           xFract="0.78691311"
                           y3="3.60952"
                           yFract="0.80477668"
                           z3="7.93622"
                           zFract="0.35043293"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.20506"
                           xFract="0.58894558"
                           y3="2.01702"
                           yFract="0.44971372"
                           z3="10.32978"
                           zFract="0.4715425"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.59724"
                           xFract="0.01724568"
                           y3="2.62508"
                           yFract="0.58528646"
                           z3="10.64507"
                           zFract="0.49291766"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46715"
                           xFract="0.95880496"
                           y3="4.36523"
                           yFract="0.97326939"
                           z3="8.67432"
                           zFract="0.38015367"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.35936"
                           xFract="0.45632278"
                           y3="-0.00171"
                           yFract="-0.00038126"
                           z3="8.33888"
                           zFract="0.38636967"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.49975"
                           xFract="0.44365482"
                           y3="2.09746"
                           yFract="0.46764858"
                           z3="9.26973"
                           zFract="0.42346241"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.28171"
                           xFract="0.9943551"
                           y3="1.98161"
                           yFract="0.44181873"
                           z3="8.63255"
                           zFract="0.38558574"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.0686"
                           xFract="0.13557936"
                           y3="0.63939"
                           yFract="0.14255806"
                           z3="5.22089"
                           zFract="0.24201152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36321"
                           xFract="0.13819078"
                           y3="2.86944"
                           yFract="0.63976884"
                           z3="5.48018"
                           zFract="0.24677689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65591"
                           xFract="0.63553391"
                           y3="0.64162"
                           yFract="0.14305526"
                           z3="5.4504"
                           zFract="0.24536338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95312"
                           xFract="0.63707868"
                           y3="2.8858"
                           yFract="0.64341645"
                           z3="5.62777"
                           zFract="0.24623516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30858"
                           xFract="0.28801862"
                           y3="1.4253"
                           yFract="0.31778414"
                           z3="7.40479"
                           zFract="0.34009097"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58842"
                           xFract="0.28988364"
                           y3="3.63636"
                           yFract="0.81076092"
                           z3="7.6306"
                           zFract="0.34335211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89738"
                           xFract="0.78750601"
                           y3="1.43433"
                           yFract="0.31979746"
                           z3="7.62419"
                           zFract="0.3429505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16317"
                           xFract="0.78987334"
                           y3="3.61641"
                           yFract="0.80631287"
                           z3="7.95913"
                           zFract="0.35144602"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.21699"
                           xFract="0.59493482"
                           y3="1.98386"
                           yFract="0.44232038"
                           z3="10.41807"
                           zFract="0.47572629"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.56867"
                           xFract="0.01083489"
                           y3="2.63307"
                           yFract="0.5870679"
                           z3="10.7188"
                           zFract="0.4964631"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46123"
                           xFract="0.95767489"
                           y3="4.3651"
                           yFract="0.9732404"
                           z3="8.66484"
                           zFract="0.37972399"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.35112"
                           xFract="0.4577251"
                           y3="-0.02868"
                           yFract="-0.00639448"
                           z3="8.32137"
                           zFract="0.3856129"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46793"
                           xFract="0.43796621"
                           y3="2.09329"
                           yFract="0.46671884"
                           z3="9.26124"
                           zFract="0.42316089"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.25054"
                           xFract="0.98543808"
                           y3="2.00764"
                           yFract="0.44762236"
                           z3="8.61702"
                           zFract="0.38489998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06871"
                           xFract="0.13554621"
                           y3="0.63988"
                           yFract="0.14266731"
                           z3="5.21986"
                           zFract="0.24196182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36324"
                           xFract="0.1383243"
                           y3="2.86829"
                           yFract="0.63951243"
                           z3="5.48025"
                           zFract="0.24678202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65578"
                           xFract="0.63545214"
                           y3="0.64213"
                           yFract="0.14316897"
                           z3="5.44902"
                           zFract="0.24529784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95301"
                           xFract="0.63715182"
                           y3="2.88495"
                           yFract="0.64322694"
                           z3="5.62798"
                           zFract="0.2462468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3061"
                           xFract="0.28748252"
                           y3="1.42581"
                           yFract="0.31789785"
                           z3="7.40668"
                           zFract="0.34018639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58738"
                           xFract="0.28978698"
                           y3="3.63542"
                           yFract="0.81055133"
                           z3="7.63075"
                           zFract="0.34336376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89725"
                           xFract="0.7873787"
                           y3="1.43525"
                           yFract="0.32000259"
                           z3="7.62446"
                           zFract="0.34296207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16204"
                           xFract="0.78969931"
                           y3="3.61601"
                           yFract="0.80622369"
                           z3="7.95778"
                           zFract="0.35138629"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.21629"
                           xFract="0.59458292"
                           y3="1.98581"
                           yFract="0.44275515"
                           z3="10.41288"
                           zFract="0.47548035"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.57035"
                           xFract="0.01121188"
                           y3="2.6326"
                           yFract="0.58696311"
                           z3="10.71446"
                           zFract="0.4962544"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46158"
                           xFract="0.95774145"
                           y3="4.36511"
                           yFract="0.97324263"
                           z3="8.6654"
                           zFract="0.37974937"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.35161"
                           xFract="0.45764324"
                           y3="-0.02709"
                           yFract="-0.00603997"
                           z3="8.3224"
                           zFract="0.3856574"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4698"
                           xFract="0.43830108"
                           y3="2.09353"
                           yFract="0.46677235"
                           z3="9.26174"
                           zFract="0.42317867"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.25238"
                           xFract="0.98596484"
                           y3="2.0061"
                           yFract="0.447279"
                           z3="8.61793"
                           zFract="0.38494014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06658"
                           xFract="0.13567751"
                           y3="0.63499"
                           yFract="0.14157704"
                           z3="5.24195"
                           zFract="0.24301766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36462"
                           xFract="0.13608442"
                           y3="2.89086"
                           yFract="0.64454463"
                           z3="5.4712"
                           zFract="0.24631364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66163"
                           xFract="0.63728614"
                           y3="0.6358"
                           yFract="0.14175763"
                           z3="5.46934"
                           zFract="0.24624961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95382"
                           xFract="0.63609339"
                           y3="2.89589"
                           yFract="0.64566611"
                           z3="5.6286"
                           zFract="0.24625542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33655"
                           xFract="0.29682343"
                           y3="1.39471"
                           yFract="0.31096381"
                           z3="7.4037"
                           zFract="0.34000996"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61265"
                           xFract="0.29303424"
                           y3="3.65017"
                           yFract="0.81383999"
                           z3="7.62957"
                           zFract="0.34321057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89975"
                           xFract="0.79031428"
                           y3="1.41317"
                           yFract="0.31507964"
                           z3="7.62564"
                           zFract="0.34304737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17494"
                           xFract="0.79223101"
                           y3="3.61567"
                           yFract="0.80614788"
                           z3="7.96533"
                           zFract="0.35170562"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.1929"
                           xFract="0.59106496"
                           y3="1.97677"
                           yFract="0.4407396"
                           z3="10.43381"
                           zFract="0.47654978"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.54975"
                           xFract="0.00687723"
                           y3="2.63577"
                           yFract="0.5876699"
                           z3="10.75996"
                           zFract="0.49845386"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46151"
                           xFract="0.95687495"
                           y3="4.37279"
                           yFract="0.97495496"
                           z3="8.67364"
                           zFract="0.38012526"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33007"
                           xFract="0.45509488"
                           y3="-0.04164"
                           yFract="-0.00928403"
                           z3="8.31142"
                           zFract="0.38522615"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.47808"
                           xFract="0.44076369"
                           y3="2.08577"
                           yFract="0.46504218"
                           z3="9.30719"
                           zFract="0.42531069"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.22125"
                           xFract="0.97747204"
                           y3="2.02838"
                           yFract="0.45224654"
                           z3="8.6066"
                           zFract="0.38445856"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06504"
                           xFract="0.13577072"
                           y3="0.63147"
                           yFract="0.14079222"
                           z3="5.25786"
                           zFract="0.24377814"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36562"
                           xFract="0.13447077"
                           y3="2.90713"
                           yFract="0.64817218"
                           z3="5.46467"
                           zFract="0.2459757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66585"
                           xFract="0.63860843"
                           y3="0.63124"
                           yFract="0.14074094"
                           z3="5.48399"
                           zFract="0.24693579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9544"
                           xFract="0.63533036"
                           y3="2.90377"
                           yFract="0.64742303"
                           z3="5.62905"
                           zFract="0.24626181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3585"
                           xFract="0.30355591"
                           y3="1.3723"
                           yFract="0.30596729"
                           z3="7.40155"
                           zFract="0.33988268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63086"
                           xFract="0.29537417"
                           y3="3.6608"
                           yFract="0.81621005"
                           z3="7.62872"
                           zFract="0.34310019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90155"
                           xFract="0.79242927"
                           y3="1.39726"
                           yFract="0.31153236"
                           z3="7.62648"
                           zFract="0.34310835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18424"
                           xFract="0.79405674"
                           y3="3.61542"
                           yFract="0.80609214"
                           z3="7.97077"
                           zFract="0.35193569"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.17604"
                           xFract="0.58852955"
                           y3="1.97025"
                           yFract="0.43928591"
                           z3="10.44889"
                           zFract="0.47732034"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.5349"
                           xFract="0.00375196"
                           y3="2.63806"
                           yFract="0.58818047"
                           z3="10.79275"
                           zFract="0.50003892"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46146"
                           xFract="0.95625111"
                           y3="4.37832"
                           yFract="0.97618793"
                           z3="8.67958"
                           zFract="0.38039623"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.31455"
                           xFract="0.45325835"
                           y3="-0.05212"
                           yFract="-0.01162065"
                           z3="8.3035"
                           zFract="0.38491501"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.48405"
                           xFract="0.44253982"
                           y3="2.08017"
                           yFract="0.46379361"
                           z3="9.33995"
                           zFract="0.42684744"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.19881"
                           xFract="0.97135119"
                           y3="2.04443"
                           yFract="0.45582504"
                           z3="8.59844"
                           zFract="0.38411176"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06873"
                           xFract="0.13542568"
                           y3="0.6410"
                           yFract="0.14291702"
                           z3="5.26123"
                           zFract="0.24391047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36917"
                           xFract="0.13490165"
                           y3="2.90943"
                           yFract="0.64868499"
                           z3="5.46674"
                           zFract="0.24605921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67362"
                           xFract="0.63971411"
                           y3="0.63481"
                           yFract="0.1415369"
                           z3="5.48261"
                           zFract="0.24684234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9560"
                           xFract="0.63586292"
                           y3="2.90176"
                           yFract="0.64697489"
                           z3="5.63333"
                           zFract="0.24646235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35319"
                           xFract="0.30228721"
                           y3="1.37448"
                           yFract="0.30645334"
                           z3="7.42049"
                           zFract="0.34078737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64045"
                           xFract="0.29777018"
                           y3="3.65592"
                           yFract="0.815122"
                           z3="7.63114"
                           zFract="0.34319477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91131"
                           xFract="0.79452385"
                           y3="1.39539"
                           yFract="0.31111542"
                           z3="7.62736"
                           zFract="0.3431248"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19379"
                           xFract="0.79772001"
                           y3="3.59906"
                           yFract="0.80244453"
                           z3="7.96889"
                           zFract="0.35184682"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16025"
                           xFract="0.58578342"
                           y3="1.96749"
                           yFract="0.43867054"
                           z3="10.48051"
                           zFract="0.47886138"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.5213"
                           xFract="0.00085836"
                           y3="2.64044"
                           yFract="0.58871112"
                           z3="10.82012"
                           zFract="0.50136467"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47232"
                           xFract="0.95823627"
                           y3="4.37935"
                           yFract="0.97641758"
                           z3="8.70177"
                           zFract="0.38140943"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2928"
                           xFract="0.45040063"
                           y3="-0.06425"
                           yFract="-0.01432515"
                           z3="8.30574"
                           zFract="0.38510364"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.48334"
                           xFract="0.44295231"
                           y3="2.07522"
                           yFract="0.46268996"
                           z3="9.37329"
                           zFract="0.42842972"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.18774"
                           xFract="0.96837696"
                           y3="2.05194"
                           yFract="0.45749946"
                           z3="8.58186"
                           zFract="0.38334942"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07395"
                           xFract="0.13493552"
                           y3="0.6545"
                           yFract="0.14592698"
                           z3="5.26601"
                           zFract="0.24409823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3742"
                           xFract="0.13551092"
                           y3="2.9127"
                           yFract="0.64941406"
                           z3="5.46967"
                           zFract="0.24617739"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68463"
                           xFract="0.64128068"
                           y3="0.63987"
                           yFract="0.14266508"
                           z3="5.48067"
                           zFract="0.24671065"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95828"
                           xFract="0.63661912"
                           y3="2.89892"
                           yFract="0.64634168"
                           z3="5.63938"
                           zFract="0.24674576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34568"
                           xFract="0.30049213"
                           y3="1.37757"
                           yFract="0.30714228"
                           z3="7.44729"
                           zFract="0.34206749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65402"
                           xFract="0.30116109"
                           y3="3.64901"
                           yFract="0.81358135"
                           z3="7.63456"
                           zFract="0.34332841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92512"
                           xFract="0.79748804"
                           y3="1.39274"
                           yFract="0.31052458"
                           z3="7.62861"
                           zFract="0.34314831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20732"
                           xFract="0.80290795"
                           y3="3.5759"
                           yFract="0.79728079"
                           z3="7.96624"
                           zFract="0.35172151"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.13791"
                           xFract="0.5818987"
                           y3="1.96358"
                           yFract="0.43779877"
                           z3="10.52527"
                           zFract="0.48104279"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.50204"
                           xFract="-0.00323944"
                           y3="2.64381"
                           yFract="0.58946249"
                           z3="10.85885"
                           zFract="0.50324072"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4877"
                           xFract="0.96104974"
                           y3="4.38079"
                           yFract="0.97673864"
                           z3="8.73317"
                           zFract="0.38284314"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.26202"
                           xFract="0.44635579"
                           y3="-0.08141"
                           yFract="-0.01815113"
                           z3="8.3089"
                           zFract="0.38537011"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.48232"
                           xFract="0.44353366"
                           y3="2.06821"
                           yFract="0.46112702"
                           z3="9.42049"
                           zFract="0.43066983"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.17207"
                           xFract="0.9641669"
                           y3="2.06257"
                           yFract="0.45986952"
                           z3="8.5584"
                           zFract="0.38227075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.08143"
                           xFract="0.13550201"
                           y3="0.66242"
                           yFract="0.14769282"
                           z3="5.26314"
                           zFract="0.2439281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37948"
                           xFract="0.13693374"
                           y3="2.90908"
                           yFract="0.64860695"
                           z3="5.47588"
                           zFract="0.246461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68743"
                           xFract="0.6412145"
                           y3="0.64534"
                           yFract="0.14388467"
                           z3="5.48007"
                           zFract="0.24666514"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96058"
                           xFract="0.63722482"
                           y3="2.89747"
                           yFract="0.64601839"
                           z3="5.64106"
                           zFract="0.24682076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34484"
                           xFract="0.30003764"
                           y3="1.3802"
                           yFract="0.30772867"
                           z3="7.46332"
                           zFract="0.34282133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65183"
                           xFract="0.30167396"
                           y3="3.64058"
                           yFract="0.81170181"
                           z3="7.63824"
                           zFract="0.34352232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92395"
                           xFract="0.79801484"
                           y3="1.38596"
                           yFract="0.30901291"
                           z3="7.62776"
                           zFract="0.34312294"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21393"
                           xFract="0.80327515"
                           y3="3.5841"
                           yFract="0.79910905"
                           z3="7.96489"
                           zFract="0.35162509"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.13249"
                           xFract="0.58105632"
                           y3="1.96173"
                           yFract="0.43738629"
                           z3="10.57363"
                           zFract="0.48334167"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.49074"
                           xFract="-0.00551624"
                           y3="2.64464"
                           yFract="0.58964755"
                           z3="10.8790"
                           zFract="0.50422201"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4967"
                           xFract="0.96316288"
                           y3="4.37743"
                           yFract="0.97598949"
                           z3="8.75166"
                           zFract="0.38369458"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25117"
                           xFract="0.44560979"
                           y3="-0.09358"
                           yFract="-0.02086455"
                           z3="8.31314"
                           zFract="0.38562166"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.47234"
                           xFract="0.44188967"
                           y3="2.06564"
                           yFract="0.46055401"
                           z3="9.43667"
                           zFract="0.4314658"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.16751"
                           xFract="0.96360185"
                           y3="2.05972"
                           yFract="0.45923409"
                           z3="8.55392"
                           zFract="0.38207744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.08855"
                           xFract="0.13603888"
                           y3="0.66998"
                           yFract="0.14937839"
                           z3="5.2604"
                           zFract="0.24376574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3845"
                           xFract="0.13828742"
                           y3="2.90563"
                           yFract="0.64783774"
                           z3="5.4818"
                           zFract="0.2467314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6901"
                           xFract="0.64115094"
                           y3="0.65056"
                           yFract="0.14504852"
                           z3="5.47949"
                           zFract="0.24662137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96278"
                           xFract="0.63780341"
                           y3="2.89609"
                           yFract="0.64571071"
                           z3="5.64265"
                           zFract="0.24689169"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34404"
                           xFract="0.29960421"
                           y3="1.38271"
                           yFract="0.3082883"
                           z3="7.47859"
                           zFract="0.34353942"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64975"
                           xFract="0.30216366"
                           y3="3.63255"
                           yFract="0.80991144"
                           z3="7.64175"
                           zFract="0.34370723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92283"
                           xFract="0.79851578"
                           y3="1.3795"
                           yFract="0.3075726"
                           z3="7.62695"
                           zFract="0.34309877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22024"
                           xFract="0.80362766"
                           y3="3.59191"
                           yFract="0.80085037"
                           z3="7.96362"
                           zFract="0.35153396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.12734"
                           xFract="0.58025615"
                           y3="1.95997"
                           yFract="0.43699388"
                           z3="10.61972"
                           zFract="0.48553259"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.47997"
                           xFract="-0.00768613"
                           y3="2.64543"
                           yFract="0.58982368"
                           z3="10.8982"
                           zFract="0.50515703"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50527"
                           xFract="0.9651751"
                           y3="4.37423"
                           yFract="0.97527602"
                           z3="8.76927"
                           zFract="0.3845055"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24084"
                           xFract="0.44490103"
                           y3="-0.10518"
                           yFract="-0.02345088"
                           z3="8.31717"
                           zFract="0.38586085"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46283"
                           xFract="0.4403221"
                           y3="2.0632"
                           yFract="0.46000999"
                           z3="9.45208"
                           zFract="0.43222389"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.16317"
                           xFract="0.96306378"
                           y3="2.05701"
                           yFract="0.45862987"
                           z3="8.54966"
                           zFract="0.38189363"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.09662"
                           xFract="0.13714258"
                           y3="0.67409"
                           yFract="0.15029475"
                           z3="5.2572"
                           zFract="0.24358471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38991"
                           xFract="0.13976092"
                           y3="2.90178"
                           yFract="0.64697935"
                           z3="5.48858"
                           zFract="0.24704189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69034"
                           xFract="0.64070533"
                           y3="0.65499"
                           yFract="0.14603623"
                           z3="5.48046"
                           zFract="0.24665902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96586"
                           xFract="0.63835111"
                           y3="2.89652"
                           yFract="0.64580658"
                           z3="5.64331"
                           zFract="0.2469132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34641"
                           xFract="0.30010682"
                           y3="1.38231"
                           yFract="0.30819911"
                           z3="7.49222"
                           zFract="0.3441759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6435"
                           xFract="0.30190605"
                           y3="3.62399"
                           yFract="0.80800291"
                           z3="7.64581"
                           zFract="0.34393098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91705"
                           xFract="0.79829572"
                           y3="1.37142"
                           yFract="0.30577108"
                           z3="7.62635"
                           zFract="0.34310065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22274"
                           xFract="0.80233065"
                           y3="3.60794"
                           yFract="0.80442441"
                           z3="7.96429"
                           zFract="0.35153156"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.11116"
                           xFract="0.57682377"
                           y3="1.96271"
                           yFract="0.43760479"
                           z3="10.65021"
                           zFract="0.4870123"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.4704"
                           xFract="-0.00934971"
                           y3="2.64375"
                           yFract="0.58944911"
                           z3="10.91345"
                           zFract="0.50590649"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.51199"
                           xFract="0.96699627"
                           y3="4.36953"
                           yFract="0.97422811"
                           z3="8.78438"
                           zFract="0.38520638"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23717"
                           xFract="0.44541208"
                           y3="-0.11617"
                           yFract="-0.0259012"
                           z3="8.32174"
                           zFract="0.38610527"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46467"
                           xFract="0.44108098"
                           y3="2.05957"
                           yFract="0.45920065"
                           z3="9.48344"
                           zFract="0.43370326"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.16056"
                           xFract="0.9630934"
                           y3="2.0522"
                           yFract="0.45755743"
                           z3="8.55129"
                           zFract="0.38198605"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.11667"
                           xFract="0.13988266"
                           y3="0.68432"
                           yFract="0.15257563"
                           z3="5.24922"
                           zFract="0.24313352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40337"
                           xFract="0.14342821"
                           y3="2.89219"
                           yFract="0.64484116"
                           z3="5.50544"
                           zFract="0.24781401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69093"
                           xFract="0.63959327"
                           y3="0.66603"
                           yFract="0.1484977"
                           z3="5.48288"
                           zFract="0.24675298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97352"
                           xFract="0.63971206"
                           y3="2.8976"
                           yFract="0.64604737"
                           z3="5.64494"
                           zFract="0.24696615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3523"
                           xFract="0.30135659"
                           y3="1.38131"
                           yFract="0.30797615"
                           z3="7.52611"
                           zFract="0.34575847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62797"
                           xFract="0.30126705"
                           y3="3.60271"
                           yFract="0.80325833"
                           z3="7.6559"
                           zFract="0.34448708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90267"
                           xFract="0.79774911"
                           y3="1.35131"
                           yFract="0.30128737"
                           z3="7.62485"
                           zFract="0.343105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22896"
                           xFract="0.79910733"
                           y3="3.64779"
                           yFract="0.81330934"
                           z3="7.96598"
                           zFract="0.35152674"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.07095"
                           xFract="0.56829146"
                           y3="1.96954"
                           yFract="0.4391276"
                           z3="10.72604"
                           zFract="0.49069227"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.44662"
                           xFract="-0.01348394"
                           y3="2.63958"
                           yFract="0.58851937"
                           z3="10.95137"
                           zFract="0.50776998"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5287"
                           xFract="0.97152511"
                           y3="4.35784"
                           yFract="0.97162172"
                           z3="8.82194"
                           zFract="0.38694863"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22806"
                           xFract="0.44668619"
                           y3="-0.1435"
                           yFract="-0.03199468"
                           z3="8.33308"
                           zFract="0.38671188"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46924"
                           xFract="0.44296627"
                           y3="2.05055"
                           yFract="0.45718955"
                           z3="9.56141"
                           zFract="0.43738139"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.15407"
                           xFract="0.963167"
                           y3="2.04024"
                           yFract="0.45489084"
                           z3="8.55534"
                           zFract="0.38221571"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.12334"
                           xFract="0.14079456"
                           y3="0.68772"
                           yFract="0.15333369"
                           z3="5.24657"
                           zFract="0.24298365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40785"
                           xFract="0.14464973"
                           y3="2.88899"
                           yFract="0.64412769"
                           z3="5.51106"
                           zFract="0.24807141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69113"
                           xFract="0.63922434"
                           y3="0.6697"
                           yFract="0.14931596"
                           z3="5.48369"
                           zFract="0.24678446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97607"
                           xFract="0.64016618"
                           y3="2.89795"
                           yFract="0.64612541"
                           z3="5.64548"
                           zFract="0.24698366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35426"
                           xFract="0.30177217"
                           y3="1.38098"
                           yFract="0.30790258"
                           z3="7.53739"
                           zFract="0.34628522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6228"
                           xFract="0.30105386"
                           y3="3.59563"
                           yFract="0.80167978"
                           z3="7.65925"
                           zFract="0.34467177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89789"
                           xFract="0.79756911"
                           y3="1.34461"
                           yFract="0.29979354"
                           z3="7.62435"
                           zFract="0.34310641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23103"
                           xFract="0.79803373"
                           y3="3.66106"
                           yFract="0.81626802"
                           z3="7.96654"
                           zFract="0.35152501"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.05757"
                           xFract="0.5654526"
                           y3="1.97181"
                           yFract="0.43963372"
                           z3="10.75128"
                           zFract="0.49191714"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.43871"
                           xFract="-0.0148588"
                           y3="2.63819"
                           yFract="0.58820946"
                           z3="10.96399"
                           zFract="0.50839015"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.53426"
                           xFract="0.97303206"
                           y3="4.35395"
                           yFract="0.97075441"
                           z3="8.83444"
                           zFract="0.38752845"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22502"
                           xFract="0.44710913"
                           y3="-0.1526"
                           yFract="-0.03402362"
                           z3="8.33686"
                           zFract="0.38691407"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.47076"
                           xFract="0.44359443"
                           y3="2.04754"
                           yFract="0.45651844"
                           z3="9.58738"
                           zFract="0.4386065"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.15191"
                           xFract="0.96319255"
                           y3="2.03625"
                           yFract="0.45400123"
                           z3="8.55669"
                           zFract="0.38229226"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.12898"
                           xFract="0.14239582"
                           y3="0.68312"
                           yFract="0.15230808"
                           z3="5.25086"
                           zFract="0.24317733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41173"
                           xFract="0.14517772"
                           y3="2.89099"
                           yFract="0.64457361"
                           z3="5.51759"
                           zFract="0.24836476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69214"
                           xFract="0.63945181"
                           y3="0.66941"
                           yFract="0.1492513"
                           z3="5.4863"
                           zFract="0.2469051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9825"
                           xFract="0.64094393"
                           y3="2.90214"
                           yFract="0.64705961"
                           z3="5.64868"
                           zFract="0.24710899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34983"
                           xFract="0.30168427"
                           y3="1.37406"
                           yFract="0.3063597"
                           z3="7.55012"
                           zFract="0.34690977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61974"
                           xFract="0.30107089"
                           y3="3.59015"
                           yFract="0.80045796"
                           z3="7.66337"
                           zFract="0.34488401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90018"
                           xFract="0.79815622"
                           y3="1.34331"
                           yFract="0.29950369"
                           z3="7.62772"
                           zFract="0.34326087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22318"
                           xFract="0.7965383"
                           y3="3.66086"
                           yFract="0.81622342"
                           z3="7.97482"
                           zFract="0.3519384"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.03599"
                           xFract="0.56013884"
                           y3="1.98209"
                           yFract="0.44192575"
                           z3="10.80046"
                           zFract="0.49428106"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.42438"
                           xFract="-0.01661076"
                           y3="2.62902"
                           yFract="0.58616492"
                           z3="10.97751"
                           zFract="0.50908428"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.53759"
                           xFract="0.97427225"
                           y3="4.34858"
                           yFract="0.96955711"
                           z3="8.85042"
                           zFract="0.38828126"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22804"
                           xFract="0.44890578"
                           y3="-0.16352"
                           yFract="-0.03645833"
                           z3="8.34307"
                           zFract="0.38721639"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.47727"
                           xFract="0.44529392"
                           y3="2.04357"
                           yFract="0.45563329"
                           z3="9.62712"
                           zFract="0.44046807"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.14726"
                           xFract="0.96209921"
                           y3="2.0380"
                           yFract="0.45439141"
                           z3="8.55976"
                           zFract="0.3824475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.14591"
                           xFract="0.14720376"
                           y3="0.6693"
                           yFract="0.14922678"
                           z3="5.26375"
                           zFract="0.24375931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42336"
                           xFract="0.14676087"
                           y3="2.89698"
                           yFract="0.64590914"
                           z3="5.53719"
                           zFract="0.24924533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69518"
                           xFract="0.64013726"
                           y3="0.66853"
                           yFract="0.1490551"
                           z3="5.49415"
                           zFract="0.24726792"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00177"
                           xFract="0.64327333"
                           y3="2.91471"
                           yFract="0.64986221"
                           z3="5.6583"
                           zFract="0.24748597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33653"
                           xFract="0.30141754"
                           y3="1.35331"
                           yFract="0.30173329"
                           z3="7.58829"
                           zFract="0.3487825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61056"
                           xFract="0.30111978"
                           y3="3.57373"
                           yFract="0.79679696"
                           z3="7.67571"
                           zFract="0.34551975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90705"
                           xFract="0.79991975"
                           y3="1.33939"
                           yFract="0.29862969"
                           z3="7.63785"
                           zFract="0.34372522"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19963"
                           xFract="0.79205093"
                           y3="3.66027"
                           yFract="0.81609188"
                           z3="7.99966"
                           zFract="0.35317853"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.97126"
                           xFract="0.54420171"
                           y3="2.01291"
                           yFract="0.44879736"
                           z3="10.94798"
                           zFract="0.50137187"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.38141"
                           xFract="-0.02186279"
                           y3="2.60151"
                           yFract="0.5800313"
                           z3="11.01808"
                           zFract="0.51116708"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.54757"
                           xFract="0.97798977"
                           y3="4.33248"
                           yFract="0.96596747"
                           z3="8.89836"
                           zFract="0.39053971"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23711"
                           xFract="0.45429879"
                           y3="-0.19629"
                           yFract="-0.04376472"
                           z3="8.36169"
                           zFract="0.38812288"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.49678"
                           xFract="0.4503863"
                           y3="2.03168"
                           yFract="0.45298231"
                           z3="9.74634"
                           zFract="0.44605281"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.1333"
                           xFract="0.95881726"
                           y3="2.04325"
                           yFract="0.45556195"
                           z3="8.56896"
                           zFract="0.38291279"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.17975"
                           xFract="0.15681466"
                           y3="0.64167"
                           yFract="0.14306641"
                           z3="5.28952"
                           zFract="0.24492286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44661"
                           xFract="0.14992414"
                           y3="2.90897"
                           yFract="0.64858242"
                           z3="5.57638"
                           zFract="0.25100601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70124"
                           xFract="0.64150431"
                           y3="0.66677"
                           yFract="0.14866269"
                           z3="5.50985"
                           zFract="0.24799362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.04031"
                           xFract="0.64793435"
                           y3="2.93983"
                           yFract="0.65546295"
                           z3="5.67753"
                           zFract="0.2482395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30993"
                           xFract="0.30088629"
                           y3="1.31179"
                           yFract="0.29247601"
                           z3="7.66465"
                           zFract="0.35252894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59221"
                           xFract="0.30121947"
                           y3="3.54089"
                           yFract="0.78947498"
                           z3="7.7004"
                           zFract="0.34679166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92079"
                           xFract="0.80344682"
                           y3="1.33155"
                           yFract="0.29688169"
                           z3="7.6581"
                           zFract="0.34465344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15254"
                           xFract="0.78307812"
                           y3="3.65909"
                           yFract="0.81582878"
                           z3="8.04933"
                           zFract="0.3556583"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.8418"
                           xFract="0.51232635"
                           y3="2.07456"
                           yFract="0.46254281"
                           z3="11.24303"
                           zFract="0.51555396"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.29546"
                           xFract="-0.03236989"
                           y3="2.5465"
                           yFract="0.5677663"
                           z3="11.09921"
                           zFract="0.5153322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.56754"
                           xFract="0.98542676"
                           y3="4.30028"
                           yFract="0.95878817"
                           z3="8.99422"
                           zFract="0.39505562"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25526"
                           xFract="0.46508562"
                           y3="-0.26182"
                           yFract="-0.05837525"
                           z3="8.39893"
                           zFract="0.3899358"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.53582"
                           xFract="0.46057715"
                           y3="2.00788"
                           yFract="0.44767587"
                           z3="9.9848"
                           zFract="0.4572232"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.10538"
                           xFract="0.95225558"
                           y3="2.05373"
                           yFract="0.45789856"
                           z3="8.58738"
                           zFract="0.38384435"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.17131"
                           xFract="0.15441775"
                           y3="0.64856"
                           yFract="0.1446026"
                           z3="5.28309"
                           zFract="0.24463253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44081"
                           xFract="0.1491349"
                           y3="2.90598"
                           yFract="0.64791577"
                           z3="5.56661"
                           zFract="0.25056709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69973"
                           xFract="0.64116351"
                           y3="0.66721"
                           yFract="0.14876079"
                           z3="5.50593"
                           zFract="0.24781241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0307"
                           xFract="0.64677171"
                           y3="2.93357"
                           yFract="0.65406723"
                           z3="5.67274"
                           zFract="0.24805184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31656"
                           xFract="0.30101857"
                           y3="1.32214"
                           yFract="0.29478364"
                           z3="7.64561"
                           zFract="0.3515948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59679"
                           xFract="0.30119532"
                           y3="3.54908"
                           yFract="0.79130101"
                           z3="7.69425"
                           zFract="0.3464748"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91736"
                           xFract="0.80256602"
                           y3="1.33351"
                           yFract="0.29731869"
                           z3="7.65305"
                           zFract="0.34442196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16428"
                           xFract="0.78531559"
                           y3="3.65938"
                           yFract="0.81589344"
                           z3="8.03694"
                           zFract="0.35503976"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.87408"
                           xFract="0.52027404"
                           y3="2.05919"
                           yFract="0.45911592"
                           z3="11.16946"
                           zFract="0.51201769"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.3169"
                           xFract="-0.02974869"
                           y3="2.56022"
                           yFract="0.57082531"
                           z3="11.07898"
                           zFract="0.51429359"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.56256"
                           xFract="0.98357215"
                           y3="4.30831"
                           yFract="0.96057854"
                           z3="8.97032"
                           zFract="0.3939297"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.25073"
                           xFract="0.46239508"
                           y3="-0.24548"
                           yFract="-0.05473209"
                           z3="8.38965"
                           zFract="0.38948403"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.52609"
                           xFract="0.45803635"
                           y3="2.01382"
                           yFract="0.44900025"
                           z3="9.92534"
                           zFract="0.45443784"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.11234"
                           xFract="0.95389102"
                           y3="2.05112"
                           yFract="0.45731664"
                           z3="8.58279"
                           zFract="0.38361221"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.17129"
                           xFract="0.15470042"
                           y3="0.64598"
                           yFract="0.14402736"
                           z3="5.29052"
                           zFract="0.24498722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44188"
                           xFract="0.1492507"
                           y3="2.9068"
                           yFract="0.6480986"
                           z3="5.57139"
                           zFract="0.25078801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70515"
                           xFract="0.6420803"
                           y3="0.66839"
                           yFract="0.14902388"
                           z3="5.51216"
                           zFract="0.24808855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0367"
                           xFract="0.64812826"
                           y3="2.9318"
                           yFract="0.65367259"
                           z3="5.6772"
                           zFract="0.24824777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31299"
                           xFract="0.30084038"
                           y3="1.31753"
                           yFract="0.2937558"
                           z3="7.65321"
                           zFract="0.35197114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59175"
                           xFract="0.30055191"
                           y3="3.5461"
                           yFract="0.79063659"
                           z3="7.70256"
                           zFract="0.34688613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91723"
                           xFract="0.8031595"
                           y3="1.32794"
                           yFract="0.29607681"
                           z3="7.65929"
                           zFract="0.34472585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17254"
                           xFract="0.78814973"
                           y3="3.64824"
                           yFract="0.81340967"
                           z3="8.0467"
                           zFract="0.35549471"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.85238"
                           xFract="0.51413076"
                           y3="2.07673"
                           yFract="0.46302663"
                           z3="11.23231"
                           zFract="0.51501436"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.29265"
                           xFract="-0.03258995"
                           y3="2.54359"
                           yFract="0.56711749"
                           z3="11.09223"
                           zFract="0.51501607"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.56044"
                           xFract="0.98368873"
                           y3="4.30357"
                           yFract="0.95952171"
                           z3="8.97909"
                           zFract="0.39435724"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24658"
                           xFract="0.46231911"
                           y3="-0.25202"
                           yFract="-0.05619025"
                           z3="8.40354"
                           zFract="0.39016184"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.53812"
                           xFract="0.46087743"
                           y3="2.00918"
                           yFract="0.44796572"
                           z3="9.97109"
                           zFract="0.45656797"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.10693"
                           xFract="0.95244084"
                           y3="2.05476"
                           yFract="0.45812821"
                           z3="8.59105"
                           zFract="0.38401119"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.17122"
                           xFract="0.15550875"
                           y3="0.63858"
                           yFract="0.14237746"
                           z3="5.31175"
                           zFract="0.24600077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44492"
                           xFract="0.14957853"
                           y3="2.90914"
                           yFract="0.64862033"
                           z3="5.58509"
                           zFract="0.25142128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72066"
                           xFract="0.64470122"
                           y3="0.67179"
                           yFract="0.14978195"
                           z3="5.52996"
                           zFract="0.24887738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.05386"
                           xFract="0.65200554"
                           y3="2.92676"
                           yFract="0.65254887"
                           z3="5.68997"
                           zFract="0.24880877"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30278"
                           xFract="0.30033473"
                           y3="1.30431"
                           yFract="0.29080827"
                           z3="7.67497"
                           zFract="0.35304865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57734"
                           xFract="0.29871006"
                           y3="3.5376"
                           yFract="0.78874144"
                           z3="7.72633"
                           zFract="0.34806266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91686"
                           xFract="0.80485941"
                           y3="1.31199"
                           yFract="0.2925206"
                           z3="7.67714"
                           zFract="0.34559518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19616"
                           xFract="0.79625571"
                           y3="3.61637"
                           yFract="0.80630396"
                           z3="8.0746"
                           zFract="0.35679525"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.79028"
                           xFract="0.49655304"
                           y3="2.1269"
                           yFract="0.47421251"
                           z3="11.41211"
                           zFract="0.52358726"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.2233"
                           xFract="-0.04071409"
                           y3="2.49602"
                           yFract="0.55651131"
                           z3="11.13013"
                           zFract="0.51708259"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.55439"
                           xFract="0.98402287"
                           y3="4.29003"
                           yFract="0.95650284"
                           z3="9.00418"
                           zFract="0.39558029"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23471"
                           xFract="0.46210227"
                           y3="-0.27073"
                           yFract="-0.06036182"
                           z3="8.44329"
                           zFract="0.39210153"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57254"
                           xFract="0.46900672"
                           y3="1.9959"
                           yFract="0.44500482"
                           z3="10.10199"
                           zFract="0.46266271"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.09143"
                           xFract="0.94828586"
                           y3="2.06519"
                           yFract="0.46045368"
                           z3="8.61468"
                           zFract="0.38515264"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.16776"
                           xFract="0.15483872"
                           y3="0.63859"
                           yFract="0.14237969"
                           z3="5.32006"
                           zFract="0.24640255"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4443"
                           xFract="0.1496919"
                           y3="2.90704"
                           yFract="0.64815211"
                           z3="5.58708"
                           zFract="0.2515204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72798"
                           xFract="0.64587761"
                           y3="0.67394"
                           yFract="0.15026131"
                           z3="5.53888"
                           zFract="0.24927324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.05732"
                           xFract="0.65343524"
                           y3="2.91991"
                           yFract="0.6510216"
                           z3="5.6962"
                           zFract="0.24910397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3023"
                           xFract="0.30088498"
                           y3="1.29852"
                           yFract="0.28951734"
                           z3="7.67836"
                           zFract="0.35321954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57684"
                           xFract="0.29880443"
                           y3="3.53588"
                           yFract="0.78835795"
                           z3="7.73949"
                           zFract="0.34868746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91215"
                           xFract="0.80486177"
                           y3="1.30377"
                           yFract="0.29068787"
                           z3="7.68695"
                           zFract="0.34608504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21011"
                           xFract="0.80037869"
                           y3="3.60353"
                           yFract="0.80344116"
                           z3="8.0860"
                           zFract="0.35731395"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.76236"
                           xFract="0.48864639"
                           y3="2.14949"
                           yFract="0.47924916"
                           z3="11.46108"
                           zFract="0.52593901"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.19086"
                           xFract="-0.04432242"
                           y3="2.47204"
                           yFract="0.55116474"
                           z3="11.14564"
                           zFract="0.51794754"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.54657"
                           xFract="0.98291086"
                           y3="4.28643"
                           yFract="0.95570018"
                           z3="9.00694"
                           zFract="0.395739"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22745"
                           xFract="0.46101523"
                           y3="-0.27358"
                           yFract="-0.06099725"
                           z3="8.46066"
                           zFract="0.39294623"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.59407"
                           xFract="0.47352227"
                           y3="1.99272"
                           yFract="0.4442958"
                           z3="10.17975"
                           zFract="0.46627225"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.08588"
                           xFract="0.94722622"
                           y3="2.06507"
                           yFract="0.46042692"
                           z3="8.62992"
                           zFract="0.38588742"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.16256"
                           xFract="0.1538323"
                           y3="0.6386"
                           yFract="0.14238192"
                           z3="5.33255"
                           zFract="0.24700643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44337"
                           xFract="0.14986195"
                           y3="2.90389"
                           yFract="0.64744979"
                           z3="5.59006"
                           zFract="0.25166885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73896"
                           xFract="0.64764163"
                           y3="0.67717"
                           yFract="0.15098147"
                           z3="5.55227"
                           zFract="0.24986749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.06251"
                           xFract="0.65557923"
                           y3="2.90964"
                           yFract="0.64873181"
                           z3="5.70556"
                           zFract="0.24954746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30157"
                           xFract="0.30170898"
                           y3="1.28983"
                           yFract="0.28757982"
                           z3="7.68344"
                           zFract="0.35347568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57609"
                           xFract="0.29894708"
                           y3="3.53329"
                           yFract="0.78778048"
                           z3="7.75925"
                           zFract="0.34962562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90507"
                           xFract="0.80486572"
                           y3="1.29141"
                           yFract="0.2879321"
                           z3="7.70167"
                           zFract="0.34682015"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23105"
                           xFract="0.80656939"
                           y3="3.58424"
                           yFract="0.79914027"
                           z3="8.10311"
                           zFract="0.35809247"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.72042"
                           xFract="0.47676983"
                           y3="2.18342"
                           yFract="0.48681418"
                           z3="11.53462"
                           zFract="0.52947074"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.14213"
                           xFract="-0.04974288"
                           y3="2.43602"
                           yFract="0.54313374"
                           z3="11.16894"
                           zFract="0.51924689"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.53482"
                           xFract="0.9812412"
                           y3="4.28101"
                           yFract="0.95449174"
                           z3="9.01107"
                           zFract="0.39597669"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21654"
                           xFract="0.45938247"
                           y3="-0.27787"
                           yFract="-0.06195375"
                           z3="8.48674"
                           zFract="0.39421454"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.6264"
                           xFract="0.48030459"
                           y3="1.98793"
                           yFract="0.44322783"
                           z3="10.29652"
                           zFract="0.47169262"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.07754"
                           xFract="0.94563384"
                           y3="2.06489"
                           yFract="0.46038679"
                           z3="8.65282"
                           zFract="0.38699151"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.15768"
                           xFract="0.15269561"
                           y3="0.64034"
                           yFract="0.14276987"
                           z3="5.34037"
                           zFract="0.24738632"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44217"
                           xFract="0.15033853"
                           y3="2.89751"
                           yFract="0.64602731"
                           z3="5.58905"
                           zFract="0.25163535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74537"
                           xFract="0.64874649"
                           y3="0.67838"
                           yFract="0.15125125"
                           z3="5.56304"
                           zFract="0.25035478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.06122"
                           xFract="0.65649598"
                           y3="2.89914"
                           yFract="0.64639073"
                           z3="5.7149"
                           zFract="0.2500091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30429"
                           xFract="0.30329659"
                           y3="1.28027"
                           yFract="0.28544833"
                           z3="7.68245"
                           zFract="0.35343712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5871"
                           xFract="0.30131219"
                           y3="3.53116"
                           yFract="0.78730558"
                           z3="7.77746"
                           zFract="0.35045601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89623"
                           xFract="0.80403298"
                           y3="1.28352"
                           yFract="0.28617295"
                           z3="7.71758"
                           zFract="0.34760899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23958"
                           xFract="0.80933466"
                           y3="3.57419"
                           yFract="0.79689953"
                           z3="8.11702"
                           zFract="0.35874049"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.68516"
                           xFract="0.46587373"
                           y3="2.22015"
                           yFract="0.49500348"
                           z3="11.61999"
                           zFract="0.5335363"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.10023"
                           xFract="-0.05400173"
                           y3="2.40143"
                           yFract="0.53542157"
                           z3="11.19018"
                           zFract="0.52042702"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.51989"
                           xFract="0.97856026"
                           y3="4.27916"
                           yFract="0.95407927"
                           z3="9.00934"
                           zFract="0.39594129"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.20972"
                           xFract="0.45796178"
                           y3="-0.27695"
                           yFract="-0.06174863"
                           z3="8.50573"
                           zFract="0.39512805"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65486"
                           xFract="0.4867341"
                           y3="1.97958"
                           yFract="0.44136612"
                           z3="10.37268"
                           zFract="0.47521535"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.07226"
                           xFract="0.94579477"
                           y3="2.05425"
                           yFract="0.4580145"
                           z3="8.67832"
                           zFract="0.38822683"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.15417"
                           xFract="0.1518793"
                           y3="0.64158"
                           yFract="0.14304634"
                           z3="5.34601"
                           zFract="0.2476603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4413"
                           xFract="0.15068122"
                           y3="2.89291"
                           yFract="0.64500169"
                           z3="5.58833"
                           zFract="0.25161159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74998"
                           xFract="0.64954111"
                           y3="0.67925"
                           yFract="0.15144522"
                           z3="5.57079"
                           zFract="0.25070543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.06028"
                           xFract="0.65715277"
                           y3="2.89159"
                           yFract="0.64470739"
                           z3="5.72162"
                           zFract="0.25034127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30626"
                           xFract="0.30444267"
                           y3="1.27338"
                           yFract="0.28391214"
                           z3="7.68173"
                           zFract="0.353409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59503"
                           xFract="0.30301633"
                           y3="3.52962"
                           yFract="0.78696222"
                           z3="7.79058"
                           zFract="0.3510543"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88987"
                           xFract="0.80343424"
                           y3="1.27784"
                           yFract="0.28490654"
                           z3="7.72905"
                           zFract="0.34817763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24573"
                           xFract="0.81132773"
                           y3="3.56695"
                           yFract="0.7952853"
                           z3="8.12704"
                           zFract="0.35920728"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65977"
                           xFract="0.45802862"
                           y3="2.24659"
                           yFract="0.50089853"
                           z3="11.68147"
                           zFract="0.53646416"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.07006"
                           xFract="-0.05706901"
                           y3="2.37653"
                           yFract="0.52986988"
                           z3="11.20547"
                           zFract="0.52127658"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50914"
                           xFract="0.97662969"
                           y3="4.27783"
                           yFract="0.95378273"
                           z3="9.00809"
                           zFract="0.39591559"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2048"
                           xFract="0.4569373"
                           y3="-0.27629"
                           yFract="-0.06160147"
                           z3="8.51941"
                           zFract="0.39578615"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.67535"
                           xFract="0.49136401"
                           y3="1.97356"
                           yFract="0.4400239"
                           z3="10.42753"
                           zFract="0.47775244"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.06845"
                           xFract="0.94591003"
                           y3="2.04658"
                           yFract="0.4563044"
                           z3="8.69669"
                           zFract="0.38911677"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.15497"
                           xFract="0.15210616"
                           y3="0.64093"
                           yFract="0.14290142"
                           z3="5.3442"
                           zFract="0.24757374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44175"
                           xFract="0.15120358"
                           y3="2.88899"
                           yFract="0.64412769"
                           z3="5.58685"
                           zFract="0.25154706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74548"
                           xFract="0.64916313"
                           y3="0.67482"
                           yFract="0.15045751"
                           z3="5.57056"
                           zFract="0.25071497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.05385"
                           xFract="0.65597631"
                           y3="2.89099"
                           yFract="0.64457361"
                           z3="5.7252"
                           zFract="0.25052962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30748"
                           xFract="0.30489732"
                           y3="1.27141"
                           yFract="0.28347291"
                           z3="7.6780"
                           zFract="0.3532329"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60717"
                           xFract="0.30564433"
                           y3="3.52709"
                           yFract="0.78639813"
                           z3="7.79444"
                           zFract="0.35120549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88915"
                           xFract="0.80282303"
                           y3="1.28209"
                           yFract="0.28585411"
                           z3="7.73751"
                           zFract="0.34857149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23084"
                           xFract="0.80841463"
                           y3="3.56726"
                           yFract="0.79535442"
                           z3="8.12919"
                           zFract="0.3593511"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.64462"
                           xFract="0.45367032"
                           y3="2.25946"
                           yFract="0.50376802"
                           z3="11.6980"
                           zFract="0.53726577"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.06335"
                           xFract="-0.05702573"
                           y3="2.36446"
                           yFract="0.52717876"
                           z3="11.21622"
                           zFract="0.52182296"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5031"
                           xFract="0.97523319"
                           y3="4.27989"
                           yFract="0.95424203"
                           z3="9.00567"
                           zFract="0.39581548"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2086"
                           xFract="0.45716995"
                           y3="-0.27177"
                           yFract="-0.0605937"
                           z3="8.52022"
                           zFract="0.39580583"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.68405"
                           xFract="0.49335917"
                           y3="1.97074"
                           yFract="0.43939516"
                           z3="10.45324"
                           zFract="0.47894426"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.07058"
                           xFract="0.94789779"
                           y3="2.03239"
                           yFract="0.45314061"
                           z3="8.70741"
                           zFract="0.38963977"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.15685"
                           xFract="0.15264398"
                           y3="0.63936"
                           yFract="0.14255137"
                           z3="5.33992"
                           zFract="0.24736913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44283"
                           xFract="0.15244192"
                           y3="2.87972"
                           yFract="0.64206086"
                           z3="5.58334"
                           zFract="0.25139393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73482"
                           xFract="0.6482684"
                           y3="0.66432"
                           yFract="0.14811644"
                           z3="5.57002"
                           zFract="0.25073781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.03862"
                           xFract="0.65318961"
                           y3="2.88957"
                           yFract="0.64425701"
                           z3="5.73368"
                           zFract="0.25097576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31038"
                           xFract="0.30597886"
                           y3="1.26672"
                           yFract="0.28242723"
                           z3="7.66917"
                           zFract="0.35281603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63593"
                           xFract="0.31187085"
                           y3="3.52109"
                           yFract="0.78506038"
                           z3="7.80359"
                           zFract="0.35156394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88746"
                           xFract="0.80137679"
                           y3="1.29217"
                           yFract="0.28810154"
                           z3="7.75756"
                           zFract="0.34950489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19559"
                           xFract="0.80151759"
                           y3="3.5680"
                           yFract="0.79551941"
                           z3="8.13428"
                           zFract="0.35969157"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60873"
                           xFract="0.44334656"
                           y3="2.28994"
                           yFract="0.51056382"
                           z3="11.73717"
                           zFract="0.53916527"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.04745"
                           xFract="-0.05692439"
                           y3="2.33587"
                           yFract="0.52080435"
                           z3="11.24169"
                           zFract="0.52311749"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48881"
                           xFract="0.97192853"
                           y3="4.28477"
                           yFract="0.95533007"
                           z3="8.99995"
                           zFract="0.39557887"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21762"
                           xFract="0.45772431"
                           y3="-0.26106"
                           yFract="-0.0582058"
                           z3="8.52214"
                           zFract="0.39585244"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.70465"
                           xFract="0.49808586"
                           y3="1.96404"
                           yFract="0.43790133"
                           z3="10.51416"
                           zFract="0.48176836"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.07561"
                           xFract="0.95260415"
                           y3="1.99877"
                           yFract="0.44564471"
                           z3="8.73281"
                           zFract="0.390879"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.15468"
                           xFract="0.15239438"
                           y3="0.63783"
                           yFract="0.14221024"
                           z3="5.33587"
                           zFract="0.247187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44125"
                           xFract="0.15238857"
                           y3="2.87745"
                           yFract="0.64155474"
                           z3="5.58438"
                           zFract="0.25145131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7285"
                           xFract="0.64811498"
                           y3="0.6547"
                           yFract="0.14597157"
                           z3="5.56726"
                           zFract="0.25064198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02997"
                           xFract="0.65162171"
                           y3="2.88863"
                           yFract="0.64404743"
                           z3="5.73395"
                           zFract="0.25101502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30933"
                           xFract="0.30465969"
                           y3="1.27677"
                           yFract="0.28466797"
                           z3="7.66142"
                           zFract="0.35243687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63109"
                           xFract="0.31107174"
                           y3="3.51986"
                           yFract="0.78478614"
                           z3="7.80344"
                           zFract="0.35157289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88994"
                           xFract="0.80183515"
                           y3="1.29236"
                           yFract="0.28814391"
                           z3="7.76484"
                           zFract="0.34984066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18716"
                           xFract="0.80073635"
                           y3="3.56036"
                           yFract="0.793816"
                           z3="8.1361"
                           zFract="0.35981446"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59693"
                           xFract="0.4391228"
                           y3="2.30743"
                           yFract="0.51446338"
                           z3="11.75929"
                           zFract="0.54021306"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.04057"
                           xFract="-0.0570106"
                           y3="2.32467"
                           yFract="0.5183072"
                           z3="11.2576"
                           zFract="0.5239062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4824"
                           xFract="0.97061377"
                           y3="4.28545"
                           yFract="0.95548168"
                           z3="8.99011"
                           zFract="0.39513228"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22393"
                           xFract="0.45778694"
                           y3="-0.25064"
                           yFract="-0.05588256"
                           z3="8.52433"
                           zFract="0.39592009"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.7124"
                           xFract="0.50050376"
                           y3="1.95576"
                           yFract="0.43605522"
                           z3="10.52439"
                           zFract="0.48224217"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.08533"
                           xFract="0.95616146"
                           y3="1.98366"
                           yFract="0.44227579"
                           z3="8.74315"
                           zFract="0.39136372"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.15426"
                           xFract="0.1523465"
                           y3="0.63753"
                           yFract="0.14214335"
                           z3="5.33508"
                           zFract="0.24715146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44094"
                           xFract="0.15237862"
                           y3="2.8770"
                           yFract="0.64145441"
                           z3="5.58459"
                           zFract="0.25146286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72727"
                           xFract="0.64808487"
                           y3="0.65283"
                           yFract="0.14555463"
                           z3="5.56672"
                           zFract="0.25062319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02828"
                           xFract="0.65131498"
                           y3="2.88845"
                           yFract="0.6440073"
                           z3="5.73401"
                           zFract="0.25102303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30912"
                           xFract="0.30440252"
                           y3="1.27872"
                           yFract="0.28510274"
                           z3="7.65991"
                           zFract="0.35236302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63015"
                           xFract="0.31091556"
                           y3="3.51963"
                           yFract="0.78473486"
                           z3="7.80341"
                           zFract="0.35157457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89042"
                           xFract="0.80192461"
                           y3="1.29239"
                           yFract="0.2881506"
                           z3="7.76626"
                           zFract="0.34990618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18552"
                           xFract="0.80058477"
                           y3="3.55887"
                           yFract="0.79348379"
                           z3="8.13646"
                           zFract="0.35983866"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59464"
                           xFract="0.43830246"
                           y3="2.31083"
                           yFract="0.51522144"
                           z3="11.7636"
                           zFract="0.5404172"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03923"
                           xFract="-0.05702755"
                           y3="2.32249"
                           yFract="0.51782115"
                           z3="11.26069"
                           zFract="0.5240594"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48115"
                           xFract="0.97035656"
                           y3="4.28559"
                           yFract="0.9555129"
                           z3="8.9882"
                           zFract="0.39504559"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22515"
                           xFract="0.45779735"
                           y3="-0.24861"
                           yFract="-0.05542996"
                           z3="8.52476"
                           zFract="0.39593345"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.7139"
                           xFract="0.50097256"
                           y3="1.95415"
                           yFract="0.43569626"
                           z3="10.52638"
                           zFract="0.48233436"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.08723"
                           xFract="0.95685531"
                           y3="1.98072"
                           yFract="0.44162029"
                           z3="8.74516"
                           zFract="0.39145792"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.15138"
                           xFract="0.15189189"
                           y3="0.63661"
                           yFract="0.14193823"
                           z3="5.33237"
                           zFract="0.24703353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43887"
                           xFract="0.15207283"
                           y3="2.87615"
                           yFract="0.64126489"
                           z3="5.58561"
                           zFract="0.25151835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72339"
                           xFract="0.64809664"
                           y3="0.64597"
                           yFract="0.14402513"
                           z3="5.56476"
                           zFract="0.25055343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02267"
                           xFract="0.65039144"
                           y3="2.8870"
                           yFract="0.643684"
                           z3="5.73316"
                           zFract="0.25100156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30853"
                           xFract="0.30340995"
                           y3="1.28663"
                           yFract="0.28686635"
                           z3="7.65411"
                           zFract="0.35207805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62287"
                           xFract="0.30945148"
                           y3="3.52014"
                           yFract="0.78484857"
                           z3="7.80264"
                           zFract="0.35155842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89202"
                           xFract="0.8023761"
                           y3="1.29111"
                           yFract="0.28786521"
                           z3="7.76942"
                           zFract="0.35005269"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18265"
                           xFract="0.80077736"
                           y3="3.55214"
                           yFract="0.79198327"
                           z3="8.13752"
                           zFract="0.35990816"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59037"
                           xFract="0.43654069"
                           y3="2.31926"
                           yFract="0.51710099"
                           z3="11.76593"
                           zFract="0.5405253"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03433"
                           xFract="-0.0572785"
                           y3="2.31622"
                           yFract="0.51642319"
                           z3="11.27233"
                           zFract="0.52463283"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47709"
                           xFract="0.96960941"
                           y3="4.28525"
                           yFract="0.95543709"
                           z3="8.98037"
                           zFract="0.39468869"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2290"
                           xFract="0.45765317"
                           y3="-0.24061"
                           yFract="-0.05364628"
                           z3="8.52577"
                           zFract="0.3959566"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71706"
                           xFract="0.50195776"
                           y3="1.95078"
                           yFract="0.43494488"
                           z3="10.54054"
                           zFract="0.4829985"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.09512"
                           xFract="0.9593247"
                           y3="1.97222"
                           yFract="0.43972514"
                           z3="8.75147"
                           zFract="0.39174686"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.14687"
                           xFract="0.15118102"
                           y3="0.63516"
                           yFract="0.14161494"
                           z3="5.32813"
                           zFract="0.24684905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43564"
                           xFract="0.1515972"
                           y3="2.87481"
                           yFract="0.64096613"
                           z3="5.58722"
                           zFract="0.25160582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71732"
                           xFract="0.64811261"
                           y3="0.63526"
                           yFract="0.14163724"
                           z3="5.5617"
                           zFract="0.25044455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0139"
                           xFract="0.64894695"
                           y3="2.88474"
                           yFract="0.64318012"
                           z3="5.73185"
                           zFract="0.25096888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30761"
                           xFract="0.30186158"
                           y3="1.29897"
                           yFract="0.28961767"
                           z3="7.64505"
                           zFract="0.35163292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61149"
                           xFract="0.30716255"
                           y3="3.52094"
                           yFract="0.78502693"
                           z3="7.80144"
                           zFract="0.35153334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89451"
                           xFract="0.8030785"
                           y3="1.28912"
                           yFract="0.28742152"
                           z3="7.77435"
                           zFract="0.35028128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17817"
                           xFract="0.80107962"
                           y3="3.54162"
                           yFract="0.78963774"
                           z3="8.13917"
                           zFract="0.36001645"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58372"
                           xFract="0.43379459"
                           y3="2.33241"
                           yFract="0.52003291"
                           z3="11.76956"
                           zFract="0.54069368"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02668"
                           xFract="-0.05767017"
                           y3="2.30643"
                           yFract="0.51424042"
                           z3="11.29049"
                           zFract="0.52552749"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47075"
                           xFract="0.96844145"
                           y3="4.28473"
                           yFract="0.95532115"
                           z3="8.96814"
                           zFract="0.39413122"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23501"
                           xFract="0.45742902"
                           y3="-0.22813"
                           yFract="-0.05086375"
                           z3="8.52735"
                           zFract="0.39599291"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72199"
                           xFract="0.50349617"
                           y3="1.94551"
                           yFract="0.43376989"
                           z3="10.56264"
                           zFract="0.48403509"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.10744"
                           xFract="0.96318142"
                           y3="1.95894"
                           yFract="0.43676423"
                           z3="8.76132"
                           zFract="0.39219791"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.14596"
                           xFract="0.1510373"
                           y3="0.63487"
                           yFract="0.14155028"
                           z3="5.32728"
                           zFract="0.24681209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43498"
                           xFract="0.15149959"
                           y3="2.87454"
                           yFract="0.64090593"
                           z3="5.58754"
                           zFract="0.25162326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71609"
                           xFract="0.64811582"
                           y3="0.63309"
                           yFract="0.14115341"
                           z3="5.56108"
                           zFract="0.25042249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01213"
                           xFract="0.64865585"
                           y3="2.88428"
                           yFract="0.64307755"
                           z3="5.73158"
                           zFract="0.25096202"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30743"
                           xFract="0.30154913"
                           y3="1.30147"
                           yFract="0.29017507"
                           z3="7.64322"
                           zFract="0.35154298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6092"
                           xFract="0.30670094"
                           y3="3.52111"
                           yFract="0.78506484"
                           z3="7.8012"
                           zFract="0.35152835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89502"
                           xFract="0.80322153"
                           y3="1.28872"
                           yFract="0.28733233"
                           z3="7.77534"
                           zFract="0.35032715"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17727"
                           xFract="0.80114219"
                           y3="3.53949"
                           yFract="0.78916283"
                           z3="8.1395"
                           zFract="0.36003817"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58238"
                           xFract="0.4332401"
                           y3="2.33507"
                           yFract="0.52062598"
                           z3="11.7703"
                           zFract="0.540728"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02513"
                           xFract="-0.05774992"
                           y3="2.30445"
                           yFract="0.51379896"
                           z3="11.29416"
                           zFract="0.52570831"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46947"
                           xFract="0.96820621"
                           y3="4.28462"
                           yFract="0.95529663"
                           z3="8.96567"
                           zFract="0.39401864"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23622"
                           xFract="0.45738196"
                           y3="-0.2256"
                           yFract="-0.05029966"
                           z3="8.52766"
                           zFract="0.39599981"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72299"
                           xFract="0.50380834"
                           y3="1.94444"
                           yFract="0.43353132"
                           z3="10.5671"
                           zFract="0.48424428"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.10992"
                           xFract="0.96395742"
                           y3="1.95627"
                           yFract="0.43616893"
                           z3="8.7633"
                           zFract="0.39228857"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.14236"
                           xFract="0.15034242"
                           y3="0.63486"
                           yFract="0.14154805"
                           z3="5.32662"
                           zFract="0.24679137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43216"
                           xFract="0.1509744"
                           y3="2.87436"
                           yFract="0.6408658"
                           z3="5.5868"
                           zFract="0.25159681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71497"
                           xFract="0.64815918"
                           y3="0.63075"
                           yFract="0.14063169"
                           z3="5.56086"
                           zFract="0.25041926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00949"
                           xFract="0.64845865"
                           y3="2.88146"
                           yFract="0.64244881"
                           z3="5.73059"
                           zFract="0.25092767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30908"
                           xFract="0.30193032"
                           y3="1.30091"
                           yFract="0.29005021"
                           z3="7.63978"
                           zFract="0.35137696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60674"
                           xFract="0.3059066"
                           y3="3.52398"
                           yFract="0.78570473"
                           z3="7.80098"
                           zFract="0.35152029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8940"
                           xFract="0.80307653"
                           y3="1.28825"
                           yFract="0.28722754"
                           z3="7.77338"
                           zFract="0.35023847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1757"
                           xFract="0.80115963"
                           y3="3.5366"
                           yFract="0.78851848"
                           z3="8.13983"
                           zFract="0.36006308"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58239"
                           xFract="0.4326845"
                           y3="2.34009"
                           yFract="0.52174524"
                           z3="11.77257"
                           zFract="0.54082662"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02211"
                           xFract="-0.0581583"
                           y3="2.30287"
                           yFract="0.51344669"
                           z3="11.30164"
                           zFract="0.52607234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46735"
                           xFract="0.96795184"
                           y3="4.28322"
                           yFract="0.95498448"
                           z3="8.9623"
                           zFract="0.3938682"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23692"
                           xFract="0.45702417"
                           y3="-0.22116"
                           yFract="-0.04930972"
                           z3="8.52501"
                           zFract="0.39586543"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72358"
                           xFract="0.50436998"
                           y3="1.94041"
                           yFract="0.43263279"
                           z3="10.56933"
                           zFract="0.48435445"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.11389"
                           xFract="0.9648993"
                           y3="1.9547"
                           yFract="0.43581889"
                           z3="8.76634"
                           zFract="0.39242307"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.13323"
                           xFract="0.14858066"
                           y3="0.63483"
                           yFract="0.14154136"
                           z3="5.32497"
                           zFract="0.24673997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4250"
                           xFract="0.14964236"
                           y3="2.87389"
                           yFract="0.64076101"
                           z3="5.58492"
                           zFract="0.25152961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71212"
                           xFract="0.64826679"
                           y3="0.62482"
                           yFract="0.13930954"
                           z3="5.56031"
                           zFract="0.25041145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0028"
                           xFract="0.64796049"
                           y3="2.8743"
                           yFract="0.64085242"
                           z3="5.72806"
                           zFract="0.25083965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31328"
                           xFract="0.30290001"
                           y3="1.29949"
                           yFract="0.28973361"
                           z3="7.63104"
                           zFract="0.35095512"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6005"
                           xFract="0.30389059"
                           y3="3.53127"
                           yFract="0.7873301"
                           z3="7.80043"
                           zFract="0.35150018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89144"
                           xFract="0.80271488"
                           y3="1.28705"
                           yFract="0.28695999"
                           z3="7.7684"
                           zFract="0.35001305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1717"
                           xFract="0.80120262"
                           y3="3.52925"
                           yFract="0.78687973"
                           z3="8.14066"
                           zFract="0.36012603"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58242"
                           xFract="0.43127648"
                           y3="2.35282"
                           yFract="0.52458351"
                           z3="11.77832"
                           zFract="0.54107638"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01446"
                           xFract="-0.05918969"
                           y3="2.29884"
                           yFract="0.51254816"
                           z3="11.32062"
                           zFract="0.52699604"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46198"
                           xFract="0.96730682"
                           y3="4.27968"
                           yFract="0.95419521"
                           z3="8.95374"
                           zFract="0.393486"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23869"
                           xFract="0.45611581"
                           y3="-0.2099"
                           yFract="-0.04679919"
                           z3="8.51827"
                           zFract="0.39552373"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72508"
                           xFract="0.50579614"
                           y3="1.93018"
                           yFract="0.43035192"
                           z3="10.57496"
                           zFract="0.48463266"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.12394"
                           xFract="0.96728428"
                           y3="1.95072"
                           yFract="0.43493151"
                           z3="8.77405"
                           zFract="0.39276424"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.11497"
                           xFract="0.14505603"
                           y3="0.63478"
                           yFract="0.14153022"
                           z3="5.32166"
                           zFract="0.24663668"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41067"
                           xFract="0.14697524"
                           y3="2.87296"
                           yFract="0.64055365"
                           z3="5.58116"
                           zFract="0.25139523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70642"
                           xFract="0.64848201"
                           y3="0.61296"
                           yFract="0.13666524"
                           z3="5.55921"
                           zFract="0.25039584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98943"
                           xFract="0.64696609"
                           y3="2.85998"
                           yFract="0.63765964"
                           z3="5.7230"
                           zFract="0.25066356"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32167"
                           xFract="0.30483634"
                           y3="1.29666"
                           yFract="0.28910263"
                           z3="7.61355"
                           zFract="0.35011099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58802"
                           xFract="0.29985855"
                           y3="3.54585"
                           yFract="0.79058085"
                           z3="7.79932"
                           zFract="0.35145951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8863"
                           xFract="0.80198772"
                           y3="1.28465"
                           yFract="0.28642489"
                           z3="7.75845"
                           zFract="0.34956276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16372"
                           xFract="0.80129136"
                           y3="3.51456"
                           yFract="0.78360445"
                           z3="8.14231"
                           zFract="0.36025139"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58247"
                           xFract="0.42845739"
                           y3="2.37829"
                           yFract="0.53026229"
                           z3="11.78983"
                           zFract="0.54157639"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99914"
                           xFract="-0.06125744"
                           y3="2.29079"
                           yFract="0.51075334"
                           z3="11.35859"
                           zFract="0.52884396"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45122"
                           xFract="0.96601292"
                           y3="4.2726"
                           yFract="0.95261665"
                           z3="8.93662"
                           zFract="0.39272167"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.24223"
                           xFract="0.45429907"
                           y3="-0.18738"
                           yFract="-0.04177815"
                           z3="8.50478"
                           zFract="0.39483986"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72807"
                           xFract="0.50864653"
                           y3="1.90972"
                           yFract="0.42579017"
                           z3="10.58624"
                           zFract="0.48519005"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.14405"
                           xFract="0.97205508"
                           y3="1.94277"
                           yFract="0.43315898"
                           z3="8.78947"
                           zFract="0.39344654"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.1291"
                           xFract="0.14778332"
                           y3="0.63482"
                           yFract="0.14153913"
                           z3="5.32422"
                           zFract="0.24671654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42176"
                           xFract="0.1490393"
                           y3="2.87368"
                           yFract="0.64071418"
                           z3="5.58407"
                           zFract="0.25149923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71083"
                           xFract="0.64831504"
                           y3="0.62214"
                           yFract="0.13871201"
                           z3="5.56006"
                           zFract="0.25040786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99978"
                           xFract="0.64773647"
                           y3="2.87106"
                           yFract="0.64013003"
                           z3="5.72691"
                           zFract="0.25079955"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31518"
                           xFract="0.30333841"
                           y3="1.29885"
                           yFract="0.28959091"
                           z3="7.62708"
                           zFract="0.350764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59767"
                           xFract="0.30297807"
                           y3="3.53456"
                           yFract="0.78806364"
                           z3="7.80017"
                           zFract="0.3514906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89028"
                           xFract="0.80255059"
                           y3="1.28651"
                           yFract="0.28683959"
                           z3="7.76616"
                           zFract="0.34991169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1699"
                           xFract="0.80122336"
                           y3="3.52593"
                           yFract="0.7861395"
                           z3="8.14103"
                           zFract="0.36015422"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58243"
                           xFract="0.43063869"
                           y3="2.35858"
                           yFract="0.52586776"
                           z3="11.78092"
                           zFract="0.54118932"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01099"
                           xFract="-0.05965841"
                           y3="2.29702"
                           yFract="0.51214237"
                           z3="11.32921"
                           zFract="0.52741411"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45954"
                           xFract="0.9670128"
                           y3="4.27808"
                           yFract="0.95383847"
                           z3="8.94987"
                           zFract="0.39331325"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23949"
                           xFract="0.45570516"
                           y3="-0.20481"
                           yFract="-0.04566433"
                           z3="8.51522"
                           zFract="0.39536912"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72575"
                           xFract="0.50643989"
                           y3="1.92555"
                           yFract="0.42931962"
                           z3="10.57751"
                           zFract="0.48475869"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.12849"
                           xFract="0.96836384"
                           y3="1.94892"
                           yFract="0.43453018"
                           z3="8.77754"
                           zFract="0.39291867"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.12598"
                           xFract="0.14720901"
                           y3="0.63456"
                           yFract="0.14148116"
                           z3="5.32373"
                           zFract="0.24670287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41888"
                           xFract="0.14853471"
                           y3="2.87321"
                           yFract="0.64060939"
                           z3="5.58286"
                           zFract="0.25145128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70948"
                           xFract="0.64822952"
                           y3="0.62056"
                           yFract="0.13835973"
                           z3="5.55978"
                           zFract="0.2504012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99722"
                           xFract="0.64751143"
                           y3="2.86863"
                           yFract="0.63958824"
                           z3="5.7260"
                           zFract="0.25076809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31657"
                           xFract="0.3037604"
                           y3="1.29747"
                           yFract="0.28928323"
                           z3="7.62402"
                           zFract="0.35061801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59693"
                           xFract="0.30257512"
                           y3="3.5369"
                           yFract="0.78858537"
                           z3="7.79958"
                           zFract="0.351461"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88946"
                           xFract="0.80233653"
                           y3="1.28701"
                           yFract="0.28695107"
                           z3="7.76405"
                           zFract="0.34981373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16812"
                           xFract="0.80115245"
                           y3="3.52347"
                           yFract="0.78559102"
                           z3="8.14098"
                           zFract="0.3601611"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58258"
                           xFract="0.43033784"
                           y3="2.36155"
                           yFract="0.52652995"
                           z3="11.77866"
                           zFract="0.54107737"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00927"
                           xFract="-0.05992207"
                           y3="2.2964"
                           yFract="0.51200414"
                           z3="11.33668"
                           zFract="0.52777232"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45756"
                           xFract="0.96677439"
                           y3="4.27678"
                           yFract="0.95354862"
                           z3="8.9477"
                           zFract="0.39321882"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23957"
                           xFract="0.45533413"
                           y3="-0.20133"
                           yFract="-0.04488843"
                           z3="8.51196"
                           zFract="0.39520936"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72531"
                           xFract="0.50668135"
                           y3="1.92261"
                           yFract="0.42866412"
                           z3="10.58259"
                           zFract="0.48500439"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13134"
                           xFract="0.96899813"
                           y3="1.94817"
                           yFract="0.43436296"
                           z3="8.77942"
                           zFract="0.39300034"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.12181"
                           xFract="0.1464417"
                           y3="0.63421"
                           yFract="0.14140313"
                           z3="5.32308"
                           zFract="0.24668484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41504"
                           xFract="0.14786118"
                           y3="2.87259"
                           yFract="0.64047116"
                           z3="5.58124"
                           zFract="0.25138701"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70767"
                           xFract="0.64811283"
                           y3="0.61846"
                           yFract="0.13789152"
                           z3="5.55941"
                           zFract="0.25039248"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9938"
                           xFract="0.6472112"
                           y3="2.86538"
                           yFract="0.63886362"
                           z3="5.72477"
                           zFract="0.25072539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31843"
                           xFract="0.30432324"
                           y3="1.29564"
                           yFract="0.28887521"
                           z3="7.61992"
                           zFract="0.35042239"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59594"
                           xFract="0.30203832"
                           y3="3.54001"
                           yFract="0.78927877"
                           z3="7.79878"
                           zFract="0.35142095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88837"
                           xFract="0.80205139"
                           y3="1.28768"
                           yFract="0.28710046"
                           z3="7.76124"
                           zFract="0.34968327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16576"
                           xFract="0.80106158"
                           y3="3.52018"
                           yFract="0.78485748"
                           z3="8.14092"
                           zFract="0.36017058"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58277"
                           xFract="0.42993476"
                           y3="2.36551"
                           yFract="0.52741287"
                           z3="11.77564"
                           zFract="0.54092781"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00696"
                           xFract="-0.06027537"
                           y3="2.29556"
                           yFract="0.51181685"
                           z3="11.34666"
                           zFract="0.52825094"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4549"
                           xFract="0.96645338"
                           y3="4.27504"
                           yFract="0.95316067"
                           z3="8.94481"
                           zFract="0.39309314"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23968"
                           xFract="0.45484007"
                           y3="-0.19669"
                           yFract="-0.0438539"
                           z3="8.50762"
                           zFract="0.39499667"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72471"
                           xFract="0.50699961"
                           y3="1.9187"
                           yFract="0.42779234"
                           z3="10.58936"
                           zFract="0.48533185"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13513"
                           xFract="0.96984302"
                           y3="1.94716"
                           yFract="0.43413777"
                           z3="8.78194"
                           zFract="0.39310991"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.12016"
                           xFract="0.14613826"
                           y3="0.63407"
                           yFract="0.14137191"
                           z3="5.32283"
                           zFract="0.24667805"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41352"
                           xFract="0.14759398"
                           y3="2.87235"
                           yFract="0.64041765"
                           z3="5.58059"
                           zFract="0.25136115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70695"
                           xFract="0.64806692"
                           y3="0.61762"
                           yFract="0.13770423"
                           z3="5.55926"
                           zFract="0.25038889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99244"
                           xFract="0.64709043"
                           y3="2.8641"
                           yFract="0.63857823"
                           z3="5.72429"
                           zFract="0.25070882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31917"
                           xFract="0.30454738"
                           y3="1.29491"
                           yFract="0.28871245"
                           z3="7.6183"
                           zFract="0.35034509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59555"
                           xFract="0.30182521"
                           y3="3.54125"
                           yFract="0.78955524"
                           z3="7.79847"
                           zFract="0.35140539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88794"
                           xFract="0.80193938"
                           y3="1.28794"
                           yFract="0.28715843"
                           z3="7.76012"
                           zFract="0.34963127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16482"
                           xFract="0.80102424"
                           y3="3.51888"
                           yFract="0.78456764"
                           z3="8.1409"
                           zFract="0.36017452"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58285"
                           xFract="0.42977586"
                           y3="2.36708"
                           yFract="0.52776291"
                           z3="11.77444"
                           zFract="0.54086838"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00604"
                           xFract="-0.06041658"
                           y3="2.29523"
                           yFract="0.51174328"
                           z3="11.35062"
                           zFract="0.52844086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45385"
                           xFract="0.96632702"
                           y3="4.27435"
                           yFract="0.95300683"
                           z3="8.94366"
                           zFract="0.3930431"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23972"
                           xFract="0.45464234"
                           y3="-0.19484"
                           yFract="-0.04344142"
                           z3="8.5059"
                           zFract="0.39491237"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72447"
                           xFract="0.50712646"
                           y3="1.91714"
                           yFract="0.42744453"
                           z3="10.59205"
                           zFract="0.48546198"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13664"
                           xFract="0.97017937"
                           y3="1.94676"
                           yFract="0.43404859"
                           z3="8.78294"
                           zFract="0.39315337"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.11871"
                           xFract="0.14594345"
                           y3="0.6333"
                           yFract="0.14120024"
                           z3="5.32245"
                           zFract="0.24666561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41149"
                           xFract="0.14729814"
                           y3="2.87148"
                           yFract="0.64022367"
                           z3="5.5792"
                           zFract="0.25130292"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70526"
                           xFract="0.6477924"
                           y3="0.61715"
                           yFract="0.13759944"
                           z3="5.55869"
                           zFract="0.25036768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99043"
                           xFract="0.64680735"
                           y3="2.86315"
                           yFract="0.63836642"
                           z3="5.72367"
                           zFract="0.25068697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31935"
                           xFract="0.30468991"
                           y3="1.29394"
                           yFract="0.28849618"
                           z3="7.61636"
                           zFract="0.35025472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59663"
                           xFract="0.3019818"
                           y3="3.54172"
                           yFract="0.78966003"
                           z3="7.79728"
                           zFract="0.35134538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88794"
                           xFract="0.80178834"
                           y3="1.2893"
                           yFract="0.28746165"
                           z3="7.75898"
                           zFract="0.34957525"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16362"
                           xFract="0.80093773"
                           y3="3.51757"
                           yFract="0.78427556"
                           z3="8.14028"
                           zFract="0.36015094"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58187"
                           xFract="0.42929653"
                           y3="2.36969"
                           yFract="0.52834484"
                           z3="11.77431"
                           zFract="0.54086072"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00667"
                           xFract="-0.06037475"
                           y3="2.29595"
                           yFract="0.51190381"
                           z3="11.35633"
                           zFract="0.52870706"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45242"
                           xFract="0.96612386"
                           y3="4.27369"
                           yFract="0.95285968"
                           z3="8.94335"
                           zFract="0.39303371"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23906"
                           xFract="0.45438035"
                           y3="-0.19363"
                           yFract="-0.04317164"
                           z3="8.50313"
                           zFract="0.39478165"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72367"
                           xFract="0.50737162"
                           y3="1.91354"
                           yFract="0.42664187"
                           z3="10.59295"
                           zFract="0.48551274"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13734"
                           xFract="0.97030915"
                           y3="1.94681"
                           yFract="0.43405974"
                           z3="8.78269"
                           zFract="0.39313948"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.11437"
                           xFract="0.14536318"
                           y3="0.63097"
                           yFract="0.14068074"
                           z3="5.32131"
                           zFract="0.24662827"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40541"
                           xFract="0.14640924"
                           y3="2.8689"
                           yFract="0.63964844"
                           z3="5.57501"
                           zFract="0.25112722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70021"
                           xFract="0.64697601"
                           y3="0.61571"
                           yFract="0.13727838"
                           z3="5.55695"
                           zFract="0.25030261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98439"
                           xFract="0.64595617"
                           y3="2.8603"
                           yFract="0.63773099"
                           z3="5.7218"
                           zFract="0.25062099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31991"
                           xFract="0.30512025"
                           y3="1.29104"
                           yFract="0.2878496"
                           z3="7.61056"
                           zFract="0.34998448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59989"
                           xFract="0.30245435"
                           y3="3.54314"
                           yFract="0.78997663"
                           z3="7.79371"
                           zFract="0.35116527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88795"
                           xFract="0.80133603"
                           y3="1.29339"
                           yFract="0.28837356"
                           z3="7.75558"
                           zFract="0.34940808"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16003"
                           xFract="0.80067904"
                           y3="3.51365"
                           yFract="0.78340156"
                           z3="8.13844"
                           zFract="0.36008109"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57892"
                           xFract="0.42785437"
                           y3="2.37754"
                           yFract="0.53009507"
                           z3="11.77389"
                           zFract="0.54083632"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00855"
                           xFract="-0.06025008"
                           y3="2.2981"
                           yFract="0.51238317"
                           z3="11.37345"
                           zFract="0.52950525"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44813"
                           xFract="0.96551105"
                           y3="4.27174"
                           yFract="0.95242491"
                           z3="8.94241"
                           zFract="0.39300502"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23709"
                           xFract="0.45359634"
                           y3="-0.1900"
                           yFract="-0.0423623"
                           z3="8.4948"
                           zFract="0.39438851"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.72124"
                           xFract="0.50810353"
                           y3="1.90272"
                           yFract="0.42422945"
                           z3="10.59562"
                           zFract="0.48566371"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13944"
                           xFract="0.97070181"
                           y3="1.94693"
                           yFract="0.43408649"
                           z3="8.78193"
                           zFract="0.39309739"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.1057"
                           xFract="0.14420345"
                           y3="0.62632"
                           yFract="0.13964398"
                           z3="5.31903"
                           zFract="0.24655355"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39324"
                           xFract="0.14463062"
                           y3="2.86373"
                           yFract="0.63849574"
                           z3="5.56663"
                           zFract="0.25077586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6901"
                           xFract="0.6453391"
                           y3="0.61285"
                           yFract="0.13664071"
                           z3="5.55349"
                           zFract="0.25017342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97231"
                           xFract="0.64425381"
                           y3="2.8546"
                           yFract="0.63646012"
                           z3="5.71807"
                           zFract="0.2504895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32103"
                           xFract="0.30598205"
                           y3="1.28523"
                           yFract="0.28655421"
                           z3="7.59895"
                           zFract="0.34944354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60639"
                           xFract="0.30339557"
                           y3="3.54598"
                           yFract="0.79060984"
                           z3="7.78658"
                           zFract="0.3508056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88796"
                           xFract="0.80043058"
                           y3="1.30156"
                           yFract="0.29019513"
                           z3="7.74877"
                           zFract="0.34907332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15286"
                           xFract="0.8001636"
                           y3="3.50581"
                           yFract="0.78165356"
                           z3="8.13476"
                           zFract="0.35994136"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57304"
                           xFract="0.42497503"
                           y3="2.39323"
                           yFract="0.5335933"
                           z3="11.77305"
                           zFract="0.54078748"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.0123"
                           xFract="-0.06000488"
                           y3="2.30242"
                           yFract="0.51334635"
                           z3="11.4077"
                           zFract="0.53110208"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43956"
                           xFract="0.96428847"
                           y3="4.26783"
                           yFract="0.95155314"
                           z3="8.94054"
                           zFract="0.39294811"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23316"
                           xFract="0.45203025"
                           y3="-0.18274"
                           yFract="-0.04074361"
                           z3="8.47816"
                           zFract="0.39360316"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.7164"
                           xFract="0.50956898"
                           y3="1.8811"
                           yFract="0.41940907"
                           z3="10.60098"
                           zFract="0.4859665"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.14364"
                           xFract="0.97148492"
                           y3="1.94719"
                           yFract="0.43414446"
                           z3="8.78042"
                           zFract="0.39301364"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.11064"
                           xFract="0.14486418"
                           y3="0.62897"
                           yFract="0.14023482"
                           z3="5.32033"
                           zFract="0.24659617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40018"
                           xFract="0.14564469"
                           y3="2.86668"
                           yFract="0.63915347"
                           z3="5.57141"
                           zFract="0.25097628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69587"
                           xFract="0.64627357"
                           y3="0.61448"
                           yFract="0.13700414"
                           z3="5.55546"
                           zFract="0.25024694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97919"
                           xFract="0.64522296"
                           y3="2.85785"
                           yFract="0.63718474"
                           z3="5.7202"
                           zFract="0.25056465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32039"
                           xFract="0.30549071"
                           y3="1.28854"
                           yFract="0.2872922"
                           z3="7.60557"
                           zFract="0.34975199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60268"
                           xFract="0.30285824"
                           y3="3.54436"
                           yFract="0.79024864"
                           z3="7.79065"
                           zFract="0.35101091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88795"
                           xFract="0.8009462"
                           y3="1.2969"
                           yFract="0.28915614"
                           z3="7.75265"
                           zFract="0.34926407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15695"
                           xFract="0.80045787"
                           y3="3.51028"
                           yFract="0.78265019"
                           z3="8.13686"
                           zFract="0.36002111"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57639"
                           xFract="0.42661669"
                           y3="2.38428"
                           yFract="0.53159782"
                           z3="11.77353"
                           zFract="0.54081539"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01016"
                           xFract="-0.06014539"
                           y3="2.29996"
                           yFract="0.51279787"
                           z3="11.38818"
                           zFract="0.53019201"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44444"
                           xFract="0.96498425"
                           y3="4.27006"
                           yFract="0.95205034"
                           z3="8.94161"
                           zFract="0.39298076"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2354"
                           xFract="0.4529231"
                           y3="-0.18688"
                           yFract="-0.04166667"
                           z3="8.48765"
                           zFract="0.39405106"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71916"
                           xFract="0.50873317"
                           y3="1.89343"
                           yFract="0.42215816"
                           z3="10.59793"
                           zFract="0.48579414"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.14125"
                           xFract="0.97103952"
                           y3="1.94704"
                           yFract="0.43411102"
                           z3="8.78128"
                           zFract="0.39306133"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.10871"
                           xFract="0.14472651"
                           y3="0.62685"
                           yFract="0.13976215"
                           z3="5.31923"
                           zFract="0.24655341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39691"
                           xFract="0.14521686"
                           y3="2.86484"
                           yFract="0.63874322"
                           z3="5.56894"
                           zFract="0.25087233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69255"
                           xFract="0.64569614"
                           y3="0.6139"
                           yFract="0.13687482"
                           z3="5.5539"
                           zFract="0.25018393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97579"
                           xFract="0.64461895"
                           y3="2.85737"
                           yFract="0.63707771"
                           z3="5.71862"
                           zFract="0.25050077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31958"
                           xFract="0.30526414"
                           y3="1.28917"
                           yFract="0.28743267"
                           z3="7.60244"
                           zFract="0.3496057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60252"
                           xFract="0.30291172"
                           y3="3.5436"
                           yFract="0.7900792"
                           z3="7.78763"
                           zFract="0.35087025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88826"
                           xFract="0.80093616"
                           y3="1.29753"
                           yFract="0.28929661"
                           z3="7.75203"
                           zFract="0.34923289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15752"
                           xFract="0.80059139"
                           y3="3.51007"
                           yFract="0.78260336"
                           z3="8.1350"
                           zFract="0.35993212"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57646"
                           xFract="0.42626372"
                           y3="2.38758"
                           yFract="0.53233358"
                           z3="11.76963"
                           zFract="0.54062579"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01074"
                           xFract="-0.0603298"
                           y3="2.30263"
                           yFract="0.51339318"
                           z3="11.39838"
                           zFract="0.5306668"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44238"
                           xFract="0.96464374"
                           y3="4.26954"
                           yFract="0.9519344"
                           z3="8.94097"
                           zFract="0.39295739"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.23362"
                           xFract="0.45256676"
                           y3="-0.18677"
                           yFract="-0.04164214"
                           z3="8.48353"
                           zFract="0.39386175"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71655"
                           xFract="0.50892939"
                           y3="1.88712"
                           yFract="0.42075128"
                           z3="10.60241"
                           zFract="0.48602344"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.14099"
                           xFract="0.97097482"
                           y3="1.94717"
                           yFract="0.43414"
                           z3="8.7791"
                           zFract="0.39295908"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.10445"
                           xFract="0.14442048"
                           y3="0.62219"
                           yFract="0.13872316"
                           z3="5.31683"
                           zFract="0.24646033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38974"
                           xFract="0.14427938"
                           y3="2.8608"
                           yFract="0.63784247"
                           z3="5.56353"
                           zFract="0.25064469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68527"
                           xFract="0.64442975"
                           y3="0.61263"
                           yFract="0.13659166"
                           z3="5.55046"
                           zFract="0.25004487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96833"
                           xFract="0.64329444"
                           y3="2.85631"
                           yFract="0.63684138"
                           z3="5.71516"
                           zFract="0.25036092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3178"
                           xFract="0.30476786"
                           y3="1.29054"
                           yFract="0.28773812"
                           z3="7.59556"
                           zFract="0.34928416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60217"
                           xFract="0.30302841"
                           y3="3.54194"
                           yFract="0.78970908"
                           z3="7.78101"
                           zFract="0.3505619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88892"
                           xFract="0.8009116"
                           y3="1.2989"
                           yFract="0.28960206"
                           z3="7.75066"
                           zFract="0.3491641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15876"
                           xFract="0.8008811"
                           y3="3.50962"
                           yFract="0.78250303"
                           z3="8.13093"
                           zFract="0.35973739"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57661"
                           xFract="0.42548751"
                           y3="2.39483"
                           yFract="0.53395004"
                           z3="11.76108"
                           zFract="0.54021012"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01199"
                           xFract="-0.06074007"
                           y3="2.3085"
                           yFract="0.51470195"
                           z3="11.42079"
                           zFract="0.53171001"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43785"
                           xFract="0.96389346"
                           y3="4.26841"
                           yFract="0.95168245"
                           z3="8.93956"
                           zFract="0.39290587"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2297"
                           xFract="0.45178003"
                           y3="-0.18651"
                           yFract="-0.04158417"
                           z3="8.47449"
                           zFract="0.3934464"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71081"
                           xFract="0.509359"
                           y3="1.87326"
                           yFract="0.41766107"
                           z3="10.61226"
                           zFract="0.48652757"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.14042"
                           xFract="0.97083574"
                           y3="1.94743"
                           yFract="0.43419797"
                           z3="8.7743"
                           zFract="0.39273397"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.10317"
                           xFract="0.14432962"
                           y3="0.62078"
                           yFract="0.13840878"
                           z3="5.31602"
                           zFract="0.24642818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38777"
                           xFract="0.14401958"
                           y3="2.85971"
                           yFract="0.63759944"
                           z3="5.56202"
                           zFract="0.25058099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68333"
                           xFract="0.64409023"
                           y3="0.61231"
                           yFract="0.13652032"
                           z3="5.54942"
                           zFract="0.25000196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96639"
                           xFract="0.64293604"
                           y3="2.85616"
                           yFract="0.63680793"
                           z3="5.71403"
                           zFract="0.25031349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31708"
                           xFract="0.3045387"
                           y3="1.29135"
                           yFract="0.28791872"
                           z3="7.59376"
                           zFract="0.34920001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60131"
                           xFract="0.30294656"
                           y3="3.54118"
                           yFract="0.78953963"
                           z3="7.77898"
                           zFract="0.35046994"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88898"
                           xFract="0.80095541"
                           y3="1.29861"
                           yFract="0.2895374"
                           z3="7.7505"
                           zFract="0.34915687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15955"
                           xFract="0.8009683"
                           y3="3.51021"
                           yFract="0.78263458"
                           z3="8.12953"
                           zFract="0.35966812"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57708"
                           xFract="0.42524963"
                           y3="2.39779"
                           yFract="0.53461"
                           z3="11.7605"
                           zFract="0.54017648"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01198"
                           xFract="-0.06097301"
                           y3="2.31058"
                           yFract="0.5151657"
                           z3="11.42713"
                           zFract="0.53200549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43684"
                           xFract="0.96371042"
                           y3="4.2683"
                           yFract="0.95165793"
                           z3="8.93905"
                           zFract="0.39288492"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22854"
                           xFract="0.45160797"
                           y3="-0.18698"
                           yFract="-0.04168896"
                           z3="8.47208"
                           zFract="0.3933369"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.70918"
                           xFract="0.50962473"
                           y3="1.86803"
                           yFract="0.41649499"
                           z3="10.61327"
                           zFract="0.48658863"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13992"
                           xFract="0.97072797"
                           y3="1.94753"
                           yFract="0.43422027"
                           z3="8.77261"
                           zFract="0.39265557"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.09932"
                           xFract="0.14405398"
                           y3="0.61656"
                           yFract="0.13746789"
                           z3="5.31359"
                           zFract="0.24633177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38185"
                           xFract="0.14323936"
                           y3="2.85643"
                           yFract="0.63686813"
                           z3="5.55749"
                           zFract="0.25038997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67751"
                           xFract="0.6430739"
                           y3="0.61133"
                           yFract="0.13630182"
                           z3="5.54628"
                           zFract="0.24987234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96056"
                           xFract="0.64186002"
                           y3="2.8557"
                           yFract="0.63670537"
                           z3="5.71063"
                           zFract="0.25017078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31493"
                           xFract="0.30385316"
                           y3="1.29378"
                           yFract="0.28846051"
                           z3="7.58835"
                           zFract="0.34894708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59874"
                           xFract="0.3027007"
                           y3="3.53892"
                           yFract="0.78903574"
                           z3="7.77289"
                           zFract="0.35019399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88915"
                           xFract="0.8010849"
                           y3="1.29774"
                           yFract="0.28934343"
                           z3="7.75005"
                           zFract="0.34913661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1619"
                           xFract="0.80122493"
                           y3="3.51199"
                           yFract="0.78303145"
                           z3="8.12532"
                           zFract="0.35945986"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57849"
                           xFract="0.42453266"
                           y3="2.4067"
                           yFract="0.53659657"
                           z3="11.75875"
                           zFract="0.54007502"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01194"
                           xFract="-0.06167266"
                           y3="2.31681"
                           yFract="0.51655474"
                           z3="11.44615"
                           zFract="0.53289199"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43382"
                           xFract="0.96316433"
                           y3="4.26796"
                           yFract="0.95158212"
                           z3="8.9375"
                           zFract="0.39282112"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22506"
                           xFract="0.45109178"
                           y3="-0.18839"
                           yFract="-0.04200334"
                           z3="8.46485"
                           zFract="0.3930084"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.70429"
                           xFract="0.51042525"
                           y3="1.85231"
                           yFract="0.41299006"
                           z3="10.61629"
                           zFract="0.48677139"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.1384"
                           xFract="0.97040301"
                           y3="1.94781"
                           yFract="0.43428269"
                           z3="8.76756"
                           zFract="0.39242138"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.09162"
                           xFract="0.14350382"
                           y3="0.60811"
                           yFract="0.13558389"
                           z3="5.30875"
                           zFract="0.24613989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37001"
                           xFract="0.14168002"
                           y3="2.84986"
                           yFract="0.63540329"
                           z3="5.54844"
                           zFract="0.2500084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66589"
                           xFract="0.6410451"
                           y3="0.60937"
                           yFract="0.13586482"
                           z3="5.54002"
                           zFract="0.24961399"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94892"
                           xFract="0.63971296"
                           y3="2.85477"
                           yFract="0.63649802"
                           z3="5.70384"
                           zFract="0.24988577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31062"
                           xFract="0.30247904"
                           y3="1.29865"
                           yFract="0.28954632"
                           z3="7.57753"
                           zFract="0.34844123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59359"
                           xFract="0.30220595"
                           y3="3.53441"
                           yFract="0.7880302"
                           z3="7.76072"
                           zFract="0.34964257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88949"
                           xFract="0.80134499"
                           y3="1.29599"
                           yFract="0.28895325"
                           z3="7.74915"
                           zFract="0.34909612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1666"
                           xFract="0.80173931"
                           y3="3.51554"
                           yFract="0.78382295"
                           z3="8.11692"
                           zFract="0.35904432"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58131"
                           xFract="0.42309983"
                           y3="2.42451"
                           yFract="0.54056748"
                           z3="11.75526"
                           zFract="0.53987258"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01186"
                           xFract="-0.06307197"
                           y3="2.32927"
                           yFract="0.51933282"
                           z3="11.48419"
                           zFract="0.53466498"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42778"
                           xFract="0.96207214"
                           y3="4.26728"
                           yFract="0.95143051"
                           z3="8.93442"
                           zFract="0.39269447"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21809"
                           xFract="0.45005636"
                           y3="-0.1912"
                           yFract="-0.04262985"
                           z3="8.45041"
                           zFract="0.39235237"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.69451"
                           xFract="0.51202406"
                           y3="1.82089"
                           yFract="0.40598468"
                           z3="10.62233"
                           zFract="0.48713687"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13538"
                           xFract="0.96975586"
                           y3="1.94838"
                           yFract="0.43440978"
                           z3="8.75745"
                           zFract="0.39195246"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.09467"
                           xFract="0.14372142"
                           y3="0.61146"
                           yFract="0.1363308"
                           z3="5.31067"
                           zFract="0.24621603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37471"
                           xFract="0.1422999"
                           y3="2.85246"
                           yFract="0.63598298"
                           z3="5.55203"
                           zFract="0.25015976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67049"
                           xFract="0.64184889"
                           y3="0.61014"
                           yFract="0.13603649"
                           z3="5.5425"
                           zFract="0.24971636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95354"
                           xFract="0.64056505"
                           y3="2.85514"
                           yFract="0.63658052"
                           z3="5.70653"
                           zFract="0.24999865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31233"
                           xFract="0.30302399"
                           y3="1.29672"
                           yFract="0.28911601"
                           z3="7.58182"
                           zFract="0.34864179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59563"
                           xFract="0.30240154"
                           y3="3.5362"
                           yFract="0.7884293"
                           z3="7.76555"
                           zFract="0.34986142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88935"
                           xFract="0.80124129"
                           y3="1.29668"
                           yFract="0.28910709"
                           z3="7.74951"
                           zFract="0.34911235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16474"
                           xFract="0.80153631"
                           y3="3.51413"
                           yFract="0.78350858"
                           z3="8.12025"
                           zFract="0.35920905"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58019"
                           xFract="0.4236674"
                           y3="2.41745"
                           yFract="0.53899338"
                           z3="11.75664"
                           zFract="0.53995267"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01189"
                           xFract="-0.06251752"
                           y3="2.32433"
                           yFract="0.5182314"
                           z3="11.46912"
                           zFract="0.5339626"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43017"
                           xFract="0.96250421"
                           y3="4.26755"
                           yFract="0.95149071"
                           z3="8.93564"
                           zFract="0.39274464"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.22085"
                           xFract="0.45046667"
                           y3="-0.19009"
                           yFract="-0.04238237"
                           z3="8.45613"
                           zFract="0.39261225"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.69839"
                           xFract="0.51139146"
                           y3="1.83334"
                           yFract="0.40876052"
                           z3="10.61994"
                           zFract="0.48699219"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13658"
                           xFract="0.97001228"
                           y3="1.94816"
                           yFract="0.43436073"
                           z3="8.76145"
                           zFract="0.39213796"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.09246"
                           xFract="0.14343188"
                           y3="0.61022"
                           yFract="0.13605433"
                           z3="5.30951"
                           zFract="0.24616978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3726"
                           xFract="0.14197083"
                           y3="2.85175"
                           yFract="0.63582468"
                           z3="5.55046"
                           zFract="0.25009301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66933"
                           xFract="0.6416735"
                           y3="0.6097"
                           yFract="0.13593839"
                           z3="5.54151"
                           zFract="0.24967376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95222"
                           xFract="0.64036983"
                           y3="2.8546"
                           yFract="0.63646012"
                           z3="5.70523"
                           zFract="0.24994207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31134"
                           xFract="0.30276595"
                           y3="1.29732"
                           yFract="0.28924979"
                           z3="7.58053"
                           zFract="0.34858282"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59347"
                           xFract="0.30209501"
                           y3="3.5352"
                           yFract="0.78820634"
                           z3="7.76335"
                           zFract="0.3497656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88848"
                           xFract="0.80125191"
                           y3="1.29507"
                           yFract="0.28874813"
                           z3="7.74923"
                           zFract="0.34910434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16479"
                           xFract="0.80130942"
                           y3="3.51626"
                           yFract="0.78398348"
                           z3="8.11783"
                           zFract="0.35909124"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58216"
                           xFract="0.42373507"
                           y3="2.42027"
                           yFract="0.53962213"
                           z3="11.75425"
                           zFract="0.53982959"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01093"
                           xFract="-0.06307406"
                           y3="2.32767"
                           yFract="0.51897608"
                           z3="11.47586"
                           zFract="0.53427758"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4302"
                           xFract="0.96245892"
                           y3="4.26801"
                           yFract="0.95159327"
                           z3="8.93502"
                           zFract="0.39271455"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21976"
                           xFract="0.4504392"
                           y3="-0.19174"
                           yFract="-0.04275025"
                           z3="8.45336"
                           zFract="0.39248754"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.69589"
                           xFract="0.51160449"
                           y3="1.82707"
                           yFract="0.40736257"
                           z3="10.62358"
                           zFract="0.4871815"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.1354"
                           xFract="0.96973418"
                           y3="1.94861"
                           yFract="0.43446106"
                           z3="8.75925"
                           zFract="0.39203689"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.08584"
                           xFract="0.14256186"
                           y3="0.60653"
                           yFract="0.13523161"
                           z3="5.30602"
                           zFract="0.24603049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36627"
                           xFract="0.1409814"
                           y3="2.84964"
                           yFract="0.63535424"
                           z3="5.54576"
                           zFract="0.2498932"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66582"
                           xFract="0.64114262"
                           y3="0.60837"
                           yFract="0.13564186"
                           z3="5.53853"
                           zFract="0.24954561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94826"
                           xFract="0.63978528"
                           y3="2.85297"
                           yFract="0.63609669"
                           z3="5.70134"
                           zFract="0.24977281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30838"
                           xFract="0.3019949"
                           y3="1.29911"
                           yFract="0.28964888"
                           z3="7.57667"
                           zFract="0.34840637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58697"
                           xFract="0.30117156"
                           y3="3.5322"
                           yFract="0.78753746"
                           z3="7.75675"
                           zFract="0.34947818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88587"
                           xFract="0.80128486"
                           y3="1.29023"
                           yFract="0.287669"
                           z3="7.7484"
                           zFract="0.34908082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16493"
                           xFract="0.80062569"
                           y3="3.52266"
                           yFract="0.78541042"
                           z3="8.11058"
                           zFract="0.35873831"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58804"
                           xFract="0.42393337"
                           y3="2.42872"
                           yFract="0.54150614"
                           z3="11.74706"
                           zFract="0.5394595"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00805"
                           xFract="-0.06474369"
                           y3="2.33769"
                           yFract="0.52121013"
                           z3="11.49607"
                           zFract="0.53522205"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43028"
                           xFract="0.96232001"
                           y3="4.2694"
                           yFract="0.95190318"
                           z3="8.93316"
                           zFract="0.3926243"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21649"
                           xFract="0.45035677"
                           y3="-0.19669"
                           yFract="-0.0438539"
                           z3="8.44506"
                           zFract="0.39211391"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.68838"
                           xFract="0.51224167"
                           y3="1.80826"
                           yFract="0.4031687"
                           z3="10.63448"
                           zFract="0.48774852"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.13187"
                           xFract="0.96890179"
                           y3="1.94996"
                           yFract="0.43476206"
                           z3="8.75264"
                           zFract="0.39173316"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.08271"
                           xFract="0.1421511"
                           y3="0.60478"
                           yFract="0.13484143"
                           z3="5.30438"
                           zFract="0.24596512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36329"
                           xFract="0.14051745"
                           y3="2.84863"
                           yFract="0.63512905"
                           z3="5.54354"
                           zFract="0.24979881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.6408936"
                           y3="0.60774"
                           yFract="0.13550139"
                           z3="5.53713"
                           zFract="0.24948541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94639"
                           xFract="0.63950816"
                           y3="2.85221"
                           yFract="0.63592724"
                           z3="5.69951"
                           zFract="0.24969319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30698"
                           xFract="0.30163094"
                           y3="1.29995"
                           yFract="0.28983617"
                           z3="7.57485"
                           zFract="0.3483232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5839"
                           xFract="0.30073575"
                           y3="3.53078"
                           yFract="0.78722085"
                           z3="7.75363"
                           zFract="0.3493423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88464"
                           xFract="0.80130029"
                           y3="1.28795"
                           yFract="0.28716066"
                           z3="7.7480"
                           zFract="0.34906932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1650"
                           xFract="0.80030381"
                           y3="3.52568"
                           yFract="0.78608376"
                           z3="8.10716"
                           zFract="0.35857182"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59082"
                           xFract="0.42402768"
                           y3="2.43271"
                           yFract="0.54239574"
                           z3="11.74367"
                           zFract="0.53928498"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00668"
                           xFract="-0.06553499"
                           y3="2.34243"
                           yFract="0.52226696"
                           z3="11.50562"
                           zFract="0.53566837"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43031"
                           xFract="0.96225251"
                           y3="4.27006"
                           yFract="0.95205034"
                           z3="8.93229"
                           zFract="0.3925821"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21495"
                           xFract="0.45031893"
                           y3="-0.19903"
                           yFract="-0.04437562"
                           z3="8.44114"
                           zFract="0.39193743"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.68484"
                           xFract="0.51254352"
                           y3="1.79938"
                           yFract="0.40118882"
                           z3="10.63964"
                           zFract="0.48801685"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.1302"
                           xFract="0.96850785"
                           y3="1.9506"
                           yFract="0.43490475"
                           z3="8.74952"
                           zFract="0.3915898"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07918"
                           xFract="0.14151862"
                           y3="0.60433"
                           yFract="0.1347411"
                           z3="5.3030"
                           zFract="0.24591099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36115"
                           xFract="0.14012261"
                           y3="2.84846"
                           yFract="0.63509115"
                           z3="5.54187"
                           zFract="0.24972653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6640"
                           xFract="0.6409096"
                           y3="0.6073"
                           yFract="0.13540329"
                           z3="5.53641"
                           zFract="0.24945269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94605"
                           xFract="0.63962013"
                           y3="2.85061"
                           yFract="0.63557051"
                           z3="5.69853"
                           zFract="0.24965064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30465"
                           xFract="0.30129932"
                           y3="1.29888"
                           yFract="0.2895976"
                           z3="7.57473"
                           zFract="0.34832605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58107"
                           xFract="0.30034411"
                           y3="3.52938"
                           yFract="0.78690871"
                           z3="7.75103"
                           zFract="0.34923022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88198"
                           xFract="0.80095818"
                           y3="1.2864"
                           yFract="0.28681507"
                           z3="7.7467"
                           zFract="0.34901829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16178"
                           xFract="0.79942141"
                           y3="3.52802"
                           yFract="0.78660549"
                           z3="8.10244"
                           zFract="0.35835465"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59278"
                           xFract="0.42371247"
                           y3="2.43896"
                           yFract="0.54378924"
                           z3="11.7440"
                           zFract="0.53928445"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00633"
                           xFract="-0.06629457"
                           y3="2.34866"
                           yFract="0.523656"
                           z3="11.51276"
                           zFract="0.53599562"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43207"
                           xFract="0.96246172"
                           y3="4.27124"
                           yFract="0.95231343"
                           z3="8.93218"
                           zFract="0.39256986"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2136"
                           xFract="0.45045442"
                           y3="-0.2026"
                           yFract="-0.04517159"
                           z3="8.43716"
                           zFract="0.39175963"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.68094"
                           xFract="0.5132078"
                           y3="1.78661"
                           yFract="0.39834163"
                           z3="10.64355"
                           zFract="0.48823379"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.12765"
                           xFract="0.96776942"
                           y3="1.95281"
                           yFract="0.43539749"
                           z3="8.74595"
                           zFract="0.39142514"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07658"
                           xFract="0.14105262"
                           y3="0.6040"
                           yFract="0.13466752"
                           z3="5.30199"
                           zFract="0.24587143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35957"
                           xFract="0.13983159"
                           y3="2.84833"
                           yFract="0.63506216"
                           z3="5.54065"
                           zFract="0.24967379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66388"
                           xFract="0.64092305"
                           y3="0.60697"
                           yFract="0.13532971"
                           z3="5.53588"
                           zFract="0.2494286"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94579"
                           xFract="0.63970091"
                           y3="2.84943"
                           yFract="0.63530742"
                           z3="5.69782"
                           zFract="0.24961988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30293"
                           xFract="0.30105454"
                           y3="1.29809"
                           yFract="0.28942146"
                           z3="7.57465"
                           zFract="0.34832856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57898"
                           xFract="0.30005445"
                           y3="3.52835"
                           yFract="0.78667906"
                           z3="7.74912"
                           zFract="0.34914791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88002"
                           xFract="0.80070586"
                           y3="1.28526"
                           yFract="0.28656089"
                           z3="7.74574"
                           zFract="0.34898059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1594"
                           xFract="0.79877026"
                           y3="3.52974"
                           yFract="0.78698898"
                           z3="8.09897"
                           zFract="0.35819504"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59422"
                           xFract="0.42347887"
                           y3="2.44357"
                           yFract="0.54481708"
                           z3="11.74425"
                           zFract="0.53928438"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00607"
                           xFract="-0.06685572"
                           y3="2.35326"
                           yFract="0.52468161"
                           z3="11.51803"
                           zFract="0.53623717"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43337"
                           xFract="0.96261642"
                           y3="4.27211"
                           yFract="0.9525074"
                           z3="8.93209"
                           zFract="0.39256041"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.2126"
                           xFract="0.45055208"
                           y3="-0.20522"
                           yFract="-0.04575574"
                           z3="8.43422"
                           zFract="0.39162827"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.67807"
                           xFract="0.51369915"
                           y3="1.77719"
                           yFract="0.39624135"
                           z3="10.64643"
                           zFract="0.4883936"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.12577"
                           xFract="0.96722493"
                           y3="1.95444"
                           yFract="0.43576092"
                           z3="8.74332"
                           zFract="0.39130384"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07427"
                           xFract="0.14057604"
                           y3="0.60427"
                           yFract="0.13472772"
                           z3="5.30123"
                           zFract="0.24584181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35857"
                           xFract="0.13962937"
                           y3="2.84841"
                           yFract="0.63508"
                           z3="5.53985"
                           zFract="0.24963882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66406"
                           xFract="0.64097229"
                           y3="0.60684"
                           yFract="0.13530073"
                           z3="5.5357"
                           zFract="0.24941981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9461"
                           xFract="0.639913"
                           y3="2.84806"
                           yFract="0.63500196"
                           z3="5.69759"
                           zFract="0.24961043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30047"
                           xFract="0.30075443"
                           y3="1.29651"
                           yFract="0.28906919"
                           z3="7.57527"
                           zFract="0.34836753"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57688"
                           xFract="0.29976729"
                           y3="3.52728"
                           yFract="0.7864405"
                           z3="7.74737"
                           zFract="0.34907325"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87742"
                           xFract="0.80025763"
                           y3="1.28477"
                           yFract="0.28645164"
                           z3="7.74431"
                           zFract="0.34892148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15602"
                           xFract="0.7980224"
                           y3="3.53059"
                           yFract="0.78717849"
                           z3="8.09488"
                           zFract="0.35801053"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59521"
                           xFract="0.42330042"
                           y3="2.4469"
                           yFract="0.54555954"
                           z3="11.74175"
                           zFract="0.53915809"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00681"
                           xFract="-0.06733017"
                           y3="2.35882"
                           yFract="0.52592127"
                           z3="11.52192"
                           zFract="0.53640916"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43506"
                           xFract="0.96284763"
                           y3="4.27297"
                           yFract="0.95269915"
                           z3="8.93222"
                           zFract="0.39256023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.21137"
                           xFract="0.45065969"
                           y3="-0.20833"
                           yFract="-0.04644915"
                           z3="8.43146"
                           zFract="0.39150688"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.67457"
                           xFract="0.51404539"
                           y3="1.76798"
                           yFract="0.39418789"
                           z3="10.65363"
                           zFract="0.48875855"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.12334"
                           xFract="0.9664686"
                           y3="1.95702"
                           yFract="0.43633615"
                           z3="8.74039"
                           zFract="0.3911684"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06733"
                           xFract="0.13914549"
                           y3="0.60507"
                           yFract="0.13490609"
                           z3="5.29897"
                           zFract="0.24575394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35557"
                           xFract="0.13902384"
                           y3="2.84864"
                           yFract="0.63513128"
                           z3="5.53745"
                           zFract="0.24953393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66459"
                           xFract="0.64111918"
                           y3="0.60644"
                           yFract="0.13521154"
                           z3="5.53515"
                           zFract="0.24939302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94703"
                           xFract="0.64054815"
                           y3="2.84396"
                           yFract="0.63408783"
                           z3="5.69691"
                           zFract="0.24958253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29307"
                           xFract="0.29985023"
                           y3="1.29177"
                           yFract="0.28801236"
                           z3="7.57713"
                           zFract="0.3484845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57058"
                           xFract="0.29890583"
                           y3="3.52407"
                           yFract="0.7857248"
                           z3="7.74213"
                           zFract="0.34884972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8696"
                           xFract="0.79891017"
                           y3="1.28329"
                           yFract="0.28612166"
                           z3="7.74002"
                           zFract="0.34874425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1459"
                           xFract="0.79578159"
                           y3="3.53315"
                           yFract="0.78774927"
                           z3="8.08261"
                           zFract="0.35745693"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59817"
                           xFract="0.42276428"
                           y3="2.45688"
                           yFract="0.54778467"
                           z3="11.73427"
                           zFract="0.5387802"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00903"
                           xFract="-0.06875349"
                           y3="2.3755"
                           yFract="0.52964023"
                           z3="11.53362"
                           zFract="0.53692654"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44014"
                           xFract="0.96354431"
                           y3="4.27554"
                           yFract="0.95327215"
                           z3="8.93261"
                           zFract="0.39255967"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.20767"
                           xFract="0.45098058"
                           y3="-0.21766"
                           yFract="-0.04852936"
                           z3="8.42319"
                           zFract="0.39114322"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66409"
                           xFract="0.51508684"
                           y3="1.74036"
                           yFract="0.38802975"
                           z3="10.67522"
                           zFract="0.48985288"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.11605"
                           xFract="0.96420072"
                           y3="1.96475"
                           yFract="0.43805963"
                           z3="8.73158"
                           zFract="0.39076114"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06491"
                           xFract="0.13864654"
                           y3="0.60535"
                           yFract="0.13496852"
                           z3="5.29818"
                           zFract="0.2457232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35453"
                           xFract="0.13881279"
                           y3="2.84873"
                           yFract="0.63515134"
                           z3="5.53661"
                           zFract="0.24949718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66477"
                           xFract="0.64116953"
                           y3="0.6063"
                           yFract="0.13518033"
                           z3="5.53496"
                           zFract="0.24938377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94735"
                           xFract="0.64076884"
                           y3="2.84253"
                           yFract="0.633769"
                           z3="5.69667"
                           zFract="0.24957268"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29049"
                           xFract="0.2995358"
                           y3="1.29011"
                           yFract="0.28764225"
                           z3="7.57778"
                           zFract="0.34852536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56838"
                           xFract="0.2986049"
                           y3="3.52295"
                           yFract="0.78547508"
                           z3="7.7403"
                           zFract="0.34877166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86688"
                           xFract="0.79844095"
                           y3="1.28278"
                           yFract="0.28600796"
                           z3="7.73853"
                           zFract="0.3486827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14237"
                           xFract="0.79499918"
                           y3="3.53405"
                           yFract="0.78794993"
                           z3="8.07833"
                           zFract="0.35726382"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5992"
                           xFract="0.42257691"
                           y3="2.46036"
                           yFract="0.54856057"
                           z3="11.73166"
                           zFract="0.53864836"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.0098"
                           xFract="-0.0692499"
                           y3="2.38131"
                           yFract="0.53093563"
                           z3="11.5377"
                           zFract="0.53710699"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44191"
                           xFract="0.96378766"
                           y3="4.27643"
                           yFract="0.95347059"
                           z3="8.93275"
                           zFract="0.39255967"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.20638"
                           xFract="0.45109214"
                           y3="-0.22091"
                           yFract="-0.04925398"
                           z3="8.42031"
                           zFract="0.39101658"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66043"
                           xFract="0.51544878"
                           y3="1.73073"
                           yFract="0.38588265"
                           z3="10.68275"
                           zFract="0.49023456"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.11351"
                           xFract="0.9634109"
                           y3="1.96744"
                           yFract="0.43865939"
                           z3="8.72851"
                           zFract="0.39061922"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06502"
                           xFract="0.13864004"
                           y3="0.6056"
                           yFract="0.13502426"
                           z3="5.29814"
                           zFract="0.24572058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3550"
                           xFract="0.13897251"
                           y3="2.84811"
                           yFract="0.63501311"
                           z3="5.53681"
                           zFract="0.24950629"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6633"
                           xFract="0.64084424"
                           y3="0.60667"
                           yFract="0.13526282"
                           z3="5.53497"
                           zFract="0.24938787"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94738"
                           xFract="0.6408024"
                           y3="2.84228"
                           yFract="0.63371326"
                           z3="5.69668"
                           zFract="0.24957348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28603"
                           xFract="0.29882904"
                           y3="1.28871"
                           yFract="0.2873301"
                           z3="7.57839"
                           zFract="0.34856933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56427"
                           xFract="0.29795247"
                           y3="3.52167"
                           yFract="0.78518969"
                           z3="7.73822"
                           zFract="0.34868758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86326"
                           xFract="0.79774221"
                           y3="1.28277"
                           yFract="0.28600573"
                           z3="7.7370"
                           zFract="0.34862102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14185"
                           xFract="0.7949764"
                           y3="3.53335"
                           yFract="0.78779386"
                           z3="8.07316"
                           zFract="0.35702272"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59891"
                           xFract="0.42181893"
                           y3="2.46668"
                           yFract="0.54996968"
                           z3="11.73075"
                           zFract="0.53859573"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01247"
                           xFract="-0.06966886"
                           y3="2.38973"
                           yFract="0.53281295"
                           z3="11.5391"
                           zFract="0.53715123"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4417"
                           xFract="0.9637715"
                           y3="4.27621"
                           yFract="0.95342154"
                           z3="8.9315"
                           zFract="0.39250171"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.20315"
                           xFract="0.45084974"
                           y3="-0.22435"
                           yFract="-0.05002096"
                           z3="8.41891"
                           zFract="0.39096563"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65579"
                           xFract="0.51625099"
                           y3="1.71543"
                           yFract="0.38247137"
                           z3="10.69358"
                           zFract="0.49078413"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.10956"
                           xFract="0.96221855"
                           y3="1.9713"
                           yFract="0.43952001"
                           z3="8.72489"
                           zFract="0.39045349"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06535"
                           xFract="0.13861943"
                           y3="0.60636"
                           yFract="0.13519371"
                           z3="5.29803"
                           zFract="0.24571318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35643"
                           xFract="0.13945332"
                           y3="2.84627"
                           yFract="0.63460286"
                           z3="5.53739"
                           zFract="0.24953258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65889"
                           xFract="0.63986838"
                           y3="0.60778"
                           yFract="0.13551031"
                           z3="5.53502"
                           zFract="0.2494011"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94748"
                           xFract="0.64090503"
                           y3="2.84153"
                           yFract="0.63354604"
                           z3="5.69671"
                           zFract="0.24957586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27266"
                           xFract="0.29670958"
                           y3="1.28452"
                           yFract="0.2863959"
                           z3="7.58022"
                           zFract="0.34870119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55192"
                           xFract="0.29598912"
                           y3="3.51785"
                           yFract="0.78433799"
                           z3="7.73199"
                           zFract="0.34843586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85241"
                           xFract="0.7956457"
                           y3="1.28276"
                           yFract="0.2860035"
                           z3="7.7324"
                           zFract="0.34843545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14029"
                           xFract="0.79490914"
                           y3="3.53124"
                           yFract="0.78732342"
                           z3="8.05766"
                           zFract="0.35629993"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59802"
                           xFract="0.41954113"
                           y3="2.48564"
                           yFract="0.55419699"
                           z3="11.7280"
                           zFract="0.53843697"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02048"
                           xFract="-0.07092461"
                           y3="2.41498"
                           yFract="0.53844267"
                           z3="11.54331"
                           zFract="0.53728445"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44109"
                           xFract="0.9637302"
                           y3="4.27552"
                           yFract="0.95326769"
                           z3="8.92774"
                           zFract="0.39232734"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.19346"
                           xFract="0.45012032"
                           y3="-0.23465"
                           yFract="-0.05231744"
                           z3="8.41471"
                           zFract="0.39081277"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.64188"
                           xFract="0.51865953"
                           y3="1.66953"
                           yFract="0.37223753"
                           z3="10.72609"
                           zFract="0.49243376"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.09772"
                           xFract="0.95864233"
                           y3="1.98289"
                           yFract="0.44210411"
                           z3="8.71401"
                           zFract="0.38995531"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06584"
                           xFract="0.13870861"
                           y3="0.60641"
                           yFract="0.13520486"
                           z3="5.29812"
                           zFract="0.24571592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3569"
                           xFract="0.13958639"
                           y3="2.84589"
                           yFract="0.63451814"
                           z3="5.53753"
                           zFract="0.24953846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65795"
                           xFract="0.63966444"
                           y3="0.60798"
                           yFract="0.1355549"
                           z3="5.53501"
                           zFract="0.249403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94741"
                           xFract="0.64087151"
                           y3="2.84171"
                           yFract="0.63358617"
                           z3="5.69664"
                           zFract="0.24957246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2703"
                           xFract="0.29634328"
                           y3="1.28371"
                           yFract="0.28621531"
                           z3="7.58047"
                           zFract="0.34872114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54989"
                           xFract="0.29565774"
                           y3="3.5173"
                           yFract="0.78421536"
                           z3="7.73109"
                           zFract="0.3484002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8505"
                           xFract="0.79527311"
                           y3="1.28279"
                           yFract="0.28601018"
                           z3="7.73173"
                           zFract="0.34840933"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14031"
                           xFract="0.79493189"
                           y3="3.53107"
                           yFract="0.78728551"
                           z3="8.05523"
                           zFract="0.35618558"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59819"
                           xFract="0.41932188"
                           y3="2.48791"
                           yFract="0.55470311"
                           z3="11.7261"
                           zFract="0.53834311"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02154"
                           xFract="-0.07123279"
                           y3="2.4196"
                           yFract="0.53947275"
                           z3="11.54334"
                           zFract="0.53727509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4403"
                           xFract="0.96361523"
                           y3="4.27518"
                           yFract="0.95319189"
                           z3="8.92679"
                           zFract="0.3922854"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.19166"
                           xFract="0.44995336"
                           y3="-0.23628"
                           yFract="-0.05268086"
                           z3="8.41421"
                           zFract="0.39079711"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.63943"
                           xFract="0.51897997"
                           y3="1.66238"
                           yFract="0.37064337"
                           z3="10.73389"
                           zFract="0.49282054"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.09553"
                           xFract="0.95802902"
                           y3="1.9846"
                           yFract="0.44248537"
                           z3="8.71239"
                           zFract="0.38988239"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.0673"
                           xFract="0.13897532"
                           y3="0.60655"
                           yFract="0.13523607"
                           z3="5.29836"
                           zFract="0.24572279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35831"
                           xFract="0.13998782"
                           y3="2.84473"
                           yFract="0.63425951"
                           z3="5.53797"
                           zFract="0.24955707"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65515"
                           xFract="0.63905426"
                           y3="0.6086"
                           yFract="0.13569314"
                           z3="5.53498"
                           zFract="0.24940863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9472"
                           xFract="0.64076982"
                           y3="2.84226"
                           yFract="0.6337088"
                           z3="5.69643"
                           zFract="0.24956225"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26323"
                           xFract="0.29524522"
                           y3="1.28129"
                           yFract="0.28567575"
                           z3="7.58124"
                           zFract="0.34878189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5438"
                           xFract="0.2946614"
                           y3="3.51567"
                           yFract="0.78385194"
                           z3="7.72839"
                           zFract="0.34829319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84475"
                           xFract="0.79415148"
                           y3="1.28288"
                           yFract="0.28603025"
                           z3="7.72971"
                           zFract="0.34833053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14035"
                           xFract="0.79499738"
                           y3="3.53055"
                           yFract="0.78716957"
                           z3="8.04796"
                           zFract="0.35584356"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5987"
                           xFract="0.41866193"
                           y3="2.49474"
                           yFract="0.55622592"
                           z3="11.72041"
                           zFract="0.53806195"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02474"
                           xFract="-0.07215679"
                           y3="2.43349"
                           yFract="0.54256965"
                           z3="11.54343"
                           zFract="0.5372469"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43794"
                           xFract="0.96327448"
                           y3="4.27414"
                           yFract="0.95296001"
                           z3="8.92394"
                           zFract="0.39215957"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.18625"
                           xFract="0.44945054"
                           y3="-0.24117"
                           yFract="-0.05377114"
                           z3="8.41271"
                           zFract="0.39075016"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.6321"
                           xFract="0.51994627"
                           y3="1.64092"
                           yFract="0.36585866"
                           z3="10.75728"
                           zFract="0.49398036"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.08897"
                           xFract="0.95618881"
                           y3="1.98975"
                           yFract="0.44363362"
                           z3="8.70754"
                           zFract="0.38966405"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07021"
                           xFract="0.13950681"
                           y3="0.60683"
                           yFract="0.1352985"
                           z3="5.29886"
                           zFract="0.2457375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36112"
                           xFract="0.14078763"
                           y3="2.84242"
                           yFract="0.63374447"
                           z3="5.53884"
                           zFract="0.24959384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64955"
                           xFract="0.63783501"
                           y3="0.60983"
                           yFract="0.13596738"
                           z3="5.53491"
                           zFract="0.24941944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94679"
                           xFract="0.64057061"
                           y3="2.84334"
                           yFract="0.63394959"
                           z3="5.6960"
                           zFract="0.24954135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24909"
                           xFract="0.29304798"
                           y3="1.27646"
                           yFract="0.28459885"
                           z3="7.58277"
                           zFract="0.34890289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53162"
                           xFract="0.29267094"
                           y3="3.51239"
                           yFract="0.78312063"
                           z3="7.72299"
                           zFract="0.3480792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83326"
                           xFract="0.79191013"
                           y3="1.28306"
                           yFract="0.28607038"
                           z3="7.72566"
                           zFract="0.34817242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14044"
                           xFract="0.79513139"
                           y3="3.5295"
                           yFract="0.78693547"
                           z3="8.0334"
                           zFract="0.35515855"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59973"
                           xFract="0.41734505"
                           y3="2.50839"
                           yFract="0.55926932"
                           z3="11.70903"
                           zFract="0.53749962"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03115"
                           xFract="-0.07400286"
                           y3="2.46127"
                           yFract="0.54876347"
                           z3="11.54361"
                           zFract="0.5371905"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43322"
                           xFract="0.96259297"
                           y3="4.27206"
                           yFract="0.95249625"
                           z3="8.91824"
                           zFract="0.39190791"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.17544"
                           xFract="0.44844574"
                           y3="-0.25094"
                           yFract="-0.05594945"
                           z3="8.4097"
                           zFract="0.39065575"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.61743"
                           xFract="0.52187581"
                           y3="1.59801"
                           yFract="0.35629147"
                           z3="10.80407"
                           zFract="0.49630048"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.07584"
                           xFract="0.95250646"
                           y3="2.00005"
                           yFract="0.4459301"
                           z3="8.69784"
                           zFract="0.38922738"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07151"
                           xFract="0.13974481"
                           y3="0.60695"
                           yFract="0.13532525"
                           z3="5.29908"
                           zFract="0.24574392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36239"
                           xFract="0.14114755"
                           y3="2.84139"
                           yFract="0.63351482"
                           z3="5.53923"
                           zFract="0.24961029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64703"
                           xFract="0.63728563"
                           y3="0.61039"
                           yFract="0.13609223"
                           z3="5.53488"
                           zFract="0.24942436"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9466"
                           xFract="0.64047946"
                           y3="2.84383"
                           yFract="0.63405884"
                           z3="5.69581"
                           zFract="0.24953213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24274"
                           xFract="0.29206134"
                           y3="1.27429"
                           yFract="0.28411503"
                           z3="7.58346"
                           zFract="0.34895737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52615"
                           xFract="0.29177669"
                           y3="3.51092"
                           yFract="0.78279288"
                           z3="7.72057"
                           zFract="0.34798334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8281"
                           xFract="0.79090256"
                           y3="1.28315"
                           yFract="0.28609045"
                           z3="7.72385"
                           zFract="0.34810182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14048"
                           xFract="0.79519132"
                           y3="3.52903"
                           yFract="0.78683068"
                           z3="8.02687"
                           zFract="0.35485133"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60019"
                           xFract="0.41675317"
                           y3="2.51452"
                           yFract="0.56063606"
                           z3="11.70391"
                           zFract="0.53724665"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03402"
                           xFract="-0.07483295"
                           y3="2.47374"
                           yFract="0.55154377"
                           z3="11.54369"
                           zFract="0.53716516"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43111"
                           xFract="0.96228945"
                           y3="4.27112"
                           yFract="0.95228667"
                           z3="8.91568"
                           zFract="0.39179486"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.17058"
                           xFract="0.44799372"
                           y3="-0.25533"
                           yFract="-0.05692824"
                           z3="8.40835"
                           zFract="0.39061345"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.61084"
                           xFract="0.52274194"
                           y3="1.57874"
                           yFract="0.35199504"
                           z3="10.82508"
                           zFract="0.4973423"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.06995"
                           xFract="0.95085353"
                           y3="2.00468"
                           yFract="0.4469624"
                           z3="8.69349"
                           zFract="0.38903154"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07184"
                           xFract="0.13982971"
                           y3="0.60676"
                           yFract="0.13528289"
                           z3="5.29899"
                           zFract="0.24573904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36272"
                           xFract="0.14120913"
                           y3="2.84141"
                           yFract="0.63351928"
                           z3="5.53846"
                           zFract="0.249573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64686"
                           xFract="0.63725942"
                           y3="0.61033"
                           yFract="0.13607886"
                           z3="5.53435"
                           zFract="0.24939996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94649"
                           xFract="0.64037156"
                           y3="2.84461"
                           yFract="0.63423275"
                           z3="5.69496"
                           zFract="0.24949106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24082"
                           xFract="0.29190228"
                           y3="1.27238"
                           yFract="0.28368918"
                           z3="7.58387"
                           zFract="0.34898544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52641"
                           xFract="0.29181474"
                           y3="3.51103"
                           yFract="0.78281741"
                           z3="7.72093"
                           zFract="0.34799938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82606"
                           xFract="0.79050928"
                           y3="1.28314"
                           yFract="0.28608822"
                           z3="7.72361"
                           zFract="0.34809641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13802"
                           xFract="0.7944503"
                           y3="3.53142"
                           yFract="0.78736355"
                           z3="8.0259"
                           zFract="0.35480871"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60307"
                           xFract="0.41699566"
                           y3="2.51735"
                           yFract="0.56126703"
                           z3="11.70169"
                           zFract="0.53712894"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03193"
                           xFract="-0.0758734"
                           y3="2.47947"
                           yFract="0.55282133"
                           z3="11.54071"
                           zFract="0.53702111"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42735"
                           xFract="0.96164472"
                           y3="4.27038"
                           yFract="0.95212168"
                           z3="8.91388"
                           zFract="0.39172208"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.16918"
                           xFract="0.44784967"
                           y3="-0.25647"
                           yFract="-0.05718242"
                           z3="8.40752"
                           zFract="0.39058026"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.60847"
                           xFract="0.52328442"
                           y3="1.56973"
                           yFract="0.34998618"
                           z3="10.83739"
                           zFract="0.49794459"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.06712"
                           xFract="0.95039748"
                           y3="2.00386"
                           yFract="0.44677957"
                           z3="8.69349"
                           zFract="0.38904108"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07281"
                           xFract="0.14008054"
                           y3="0.60619"
                           yFract="0.1351558"
                           z3="5.2987"
                           zFract="0.24572352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3637"
                           xFract="0.14139081"
                           y3="2.84148"
                           yFract="0.63353489"
                           z3="5.53618"
                           zFract="0.24946255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64635"
                           xFract="0.63717971"
                           y3="0.61016"
                           yFract="0.13604095"
                           z3="5.53277"
                           zFract="0.24932722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94614"
                           xFract="0.64004512"
                           y3="2.84694"
                           yFract="0.63475225"
                           z3="5.69243"
                           zFract="0.24936889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23506"
                           xFract="0.29142509"
                           y3="1.26665"
                           yFract="0.28241162"
                           z3="7.5851"
                           zFract="0.34906962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5272"
                           xFract="0.29193193"
                           y3="3.51135"
                           yFract="0.78288875"
                           z3="7.7220"
                           zFract="0.34804702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81993"
                           xFract="0.78932417"
                           y3="1.28314"
                           yFract="0.28608822"
                           z3="7.7229"
                           zFract="0.34808062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13063"
                           xFract="0.79222417"
                           y3="3.5386"
                           yFract="0.7889644"
                           z3="8.0230"
                           zFract="0.35468131"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61173"
                           xFract="0.41772364"
                           y3="2.52587"
                           yFract="0.56316665"
                           z3="11.69504"
                           zFract="0.53677617"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02564"
                           xFract="-0.07899638"
                           y3="2.49664"
                           yFract="0.55664954"
                           z3="11.53177"
                           zFract="0.53658907"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.41609"
                           xFract="0.95971217"
                           y3="4.26818"
                           yFract="0.95163117"
                           z3="8.9085"
                           zFract="0.39150458"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.16496"
                           xFract="0.44741143"
                           y3="-0.25987"
                           yFract="-0.05794048"
                           z3="8.40503"
                           zFract="0.39048072"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.60136"
                           xFract="0.52491075"
                           y3="1.54271"
                           yFract="0.34396181"
                           z3="10.87433"
                           zFract="0.49975194"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.05865"
                           xFract="0.94903098"
                           y3="2.00142"
                           yFract="0.44623555"
                           z3="8.69349"
                           zFract="0.38906959"/>
                  </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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07474"
                           xFract="0.14058028"
                           y3="0.60505"
                           yFract="0.13490163"
                           z3="5.29814"
                           zFract="0.24569346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36566"
                           xFract="0.14175419"
                           y3="2.84162"
                           yFract="0.6335661"
                           z3="5.53161"
                           zFract="0.24924119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64533"
                           xFract="0.63702138"
                           y3="0.60981"
                           yFract="0.13596292"
                           z3="5.52961"
                           zFract="0.24918175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94545"
                           xFract="0.63939196"
                           y3="2.85162"
                           yFract="0.6357957"
                           z3="5.68736"
                           zFract="0.24912402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22354"
                           xFract="0.2904696"
                           y3="1.2552"
                           yFract="0.27985873"
                           z3="7.58757"
                           zFract="0.34923844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52876"
                           xFract="0.29216133"
                           y3="3.5120"
                           yFract="0.78303368"
                           z3="7.72414"
                           zFract="0.34814233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80769"
                           xFract="0.78696005"
                           y3="1.28312"
                           yFract="0.28608376"
                           z3="7.72147"
                           zFract="0.34804855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11585"
                           xFract="0.78777191"
                           y3="3.55296"
                           yFract="0.7921661"
                           z3="8.01721"
                           zFract="0.35442697"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62904"
                           xFract="0.41917988"
                           y3="2.54289"
                           yFract="0.56696142"
                           z3="11.68172"
                           zFract="0.53606977"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01306"
                           xFract="-0.08524233"
                           y3="2.53098"
                           yFract="0.56430597"
                           z3="11.51389"
                           zFract="0.53572498"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.39357"
                           xFract="0.95584818"
                           y3="4.26377"
                           yFract="0.95064792"
                           z3="8.89772"
                           zFract="0.39106865"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.15652"
                           xFract="0.44653496"
                           y3="-0.26667"
                           yFract="-0.0594566"
                           z3="8.40005"
                           zFract="0.39028162"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58716"
                           xFract="0.52816839"
                           y3="1.48866"
                           yFract="0.33191085"
                           z3="10.94819"
                           zFract="0.50336565"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0417"
                           xFract="0.94629714"
                           y3="1.99653"
                           yFract="0.44514528"
                           z3="8.69349"
                           zFract="0.38912667"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07439"
                           xFract="0.14050484"
                           y3="0.60512"
                           yFract="0.13491724"
                           z3="5.29795"
                           zFract="0.24568539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36546"
                           xFract="0.14168998"
                           y3="2.84185"
                           yFract="0.63361738"
                           z3="5.53114"
                           zFract="0.24921922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64606"
                           xFract="0.63714585"
                           y3="0.60996"
                           yFract="0.13599636"
                           z3="5.52866"
                           zFract="0.2491346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9454"
                           xFract="0.6393212"
                           y3="2.85217"
                           yFract="0.63591833"
                           z3="5.68619"
                           zFract="0.24906808"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22081"
                           xFract="0.28984519"
                           y3="1.25607"
                           yFract="0.28005271"
                           z3="7.58778"
                           zFract="0.34925477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5275"
                           xFract="0.29197771"
                           y3="3.51146"
                           yFract="0.78291328"
                           z3="7.72455"
                           zFract="0.3481662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80603"
                           xFract="0.78658026"
                           y3="1.28365"
                           yFract="0.28620193"
                           z3="7.72138"
                           zFract="0.34804821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11279"
                           xFract="0.78722586"
                           y3="3.55255"
                           yFract="0.79207468"
                           z3="8.01684"
                           zFract="0.35441904"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62899"
                           xFract="0.41872041"
                           y3="2.54694"
                           yFract="0.5678644"
                           z3="11.6779"
                           zFract="0.53588304"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01356"
                           xFract="-0.08601417"
                           y3="2.5388"
                           yFract="0.56604951"
                           z3="11.50803"
                           zFract="0.53543419"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.38767"
                           xFract="0.95482527"
                           y3="4.26271"
                           yFract="0.95041158"
                           z3="8.8952"
                           zFract="0.39096863"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.15449"
                           xFract="0.44618804"
                           y3="-0.26708"
                           yFract="-0.05954802"
                           z3="8.40074"
                           zFract="0.3903207"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58448"
                           xFract="0.52906298"
                           y3="1.47594"
                           yFract="0.32907481"
                           z3="10.96781"
                           zFract="0.50431971"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03832"
                           xFract="0.94584027"
                           y3="1.99476"
                           yFract="0.44475064"
                           z3="8.69365"
                           zFract="0.38914692"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07331"
                           xFract="0.14027272"
                           y3="0.60533"
                           yFract="0.13496406"
                           z3="5.29741"
                           zFract="0.24566269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36487"
                           xFract="0.14149817"
                           y3="2.84255"
                           yFract="0.63377346"
                           z3="5.52973"
                           zFract="0.24915327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64824"
                           xFract="0.63751622"
                           y3="0.61042"
                           yFract="0.13609892"
                           z3="5.5258"
                           zFract="0.2489927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94526"
                           xFract="0.63910978"
                           y3="2.85383"
                           yFract="0.63628844"
                           z3="5.68269"
                           zFract="0.24890069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21264"
                           xFract="0.28797582"
                           y3="1.25868"
                           yFract="0.28063463"
                           z3="7.58839"
                           zFract="0.34930275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52372"
                           xFract="0.29142685"
                           y3="3.50984"
                           yFract="0.78255208"
                           z3="7.72576"
                           zFract="0.34823686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80104"
                           xFract="0.78543673"
                           y3="1.28526"
                           yFract="0.28656089"
                           z3="7.72111"
                           zFract="0.34804719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10361"
                           xFract="0.78558437"
                           y3="3.55135"
                           yFract="0.79180713"
                           z3="8.01574"
                           zFract="0.35439567"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62884"
                           xFract="0.41734201"
                           y3="2.55909"
                           yFract="0.57057336"
                           z3="11.66645"
                           zFract="0.53532331"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01504"
                           xFract="-0.08833357"
                           y3="2.56226"
                           yFract="0.57128014"
                           z3="11.49047"
                           zFract="0.53456279"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36995"
                           xFract="0.95175043"
                           y3="4.25955"
                           yFract="0.94970703"
                           z3="8.88762"
                           zFract="0.39066765"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.14838"
                           xFract="0.44514118"
                           y3="-0.26829"
                           yFract="-0.0598178"
                           z3="8.40283"
                           zFract="0.39043889"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57643"
                           xFract="0.53174371"
                           y3="1.43779"
                           yFract="0.3205689"
                           z3="11.02665"
                           zFract="0.50718093"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.02818"
                           xFract="0.94446854"
                           y3="1.98946"
                           yFract="0.44356896"
                           z3="8.69414"
                           zFract="0.38920814"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07117"
                           xFract="0.13981235"
                           y3="0.60575"
                           yFract="0.1350577"
                           z3="5.29632"
                           zFract="0.24561678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36368"
                           xFract="0.14111373"
                           y3="2.84394"
                           yFract="0.63408337"
                           z3="5.52691"
                           zFract="0.24902142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6526"
                           xFract="0.63825585"
                           y3="0.61135"
                           yFract="0.13630627"
                           z3="5.52008"
                           zFract="0.24870887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94496"
                           xFract="0.63868416"
                           y3="2.85714"
                           yFract="0.63702643"
                           z3="5.67568"
                           zFract="0.24856551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19629"
                           xFract="0.28423625"
                           y3="1.26389"
                           yFract="0.28179625"
                           z3="7.58963"
                           zFract="0.34939969"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51616"
                           xFract="0.29032401"
                           y3="3.50661"
                           yFract="0.78183192"
                           z3="7.72818"
                           zFract="0.34837817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79108"
                           xFract="0.78315467"
                           y3="1.28847"
                           yFract="0.28727659"
                           z3="7.72057"
                           zFract="0.34804511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08524"
                           xFract="0.78230058"
                           y3="3.54894"
                           yFract="0.7912698"
                           z3="8.01353"
                           zFract="0.3543485"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62853"
                           xFract="0.41458326"
                           y3="2.58339"
                           yFract="0.57599128"
                           z3="11.64353"
                           zFract="0.53420296"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01801"
                           xFract="-0.09297153"
                           y3="2.60919"
                           yFract="0.58174363"
                           z3="11.45534"
                           zFract="0.53281947"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33453"
                           xFract="0.94560574"
                           y3="4.25322"
                           yFract="0.9482957"
                           z3="8.87248"
                           zFract="0.39006658"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13615"
                           xFract="0.44304665"
                           y3="-0.27072"
                           yFract="-0.06035959"
                           z3="8.4070"
                           zFract="0.39067485"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56033"
                           xFract="0.53710627"
                           y3="1.36148"
                           yFract="0.30355487"
                           z3="11.14434"
                           zFract="0.51290387"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0079"
                           xFract="0.9417262"
                           y3="1.97885"
                           yFract="0.44120336"
                           z3="8.6951"
                           zFract="0.38932964"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07235"
                           xFract="0.14006602"
                           y3="0.60552"
                           yFract="0.13500642"
                           z3="5.29692"
                           zFract="0.24564204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36433"
                           xFract="0.14132492"
                           y3="2.84317"
                           yFract="0.63391169"
                           z3="5.52846"
                           zFract="0.24909391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6502"
                           xFract="0.6378485"
                           y3="0.61084"
                           yFract="0.13619257"
                           z3="5.52323"
                           zFract="0.24886517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94512"
                           xFract="0.63891723"
                           y3="2.85532"
                           yFract="0.63662065"
                           z3="5.67954"
                           zFract="0.24875008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20528"
                           xFract="0.28629303"
                           y3="1.26102"
                           yFract="0.28115636"
                           z3="7.58895"
                           zFract="0.34934648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52032"
                           xFract="0.29093057"
                           y3="3.50839"
                           yFract="0.78222879"
                           z3="7.72685"
                           zFract="0.34830049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79656"
                           xFract="0.78440958"
                           y3="1.28671"
                           yFract="0.28688419"
                           z3="7.72087"
                           zFract="0.34804638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09534"
                           xFract="0.78410549"
                           y3="3.55027"
                           yFract="0.79156633"
                           z3="8.01474"
                           zFract="0.35437419"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.6287"
                           xFract="0.41609992"
                           y3="2.57003"
                           yFract="0.57301254"
                           z3="11.65613"
                           zFract="0.53481886"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01638"
                           xFract="-0.09042125"
                           y3="2.58339"
                           yFract="0.57599128"
                           z3="11.47466"
                           zFract="0.5337782"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35401"
                           xFract="0.94898529"
                           y3="4.2567"
                           yFract="0.9490716"
                           z3="8.88081"
                           zFract="0.39039731"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.14287"
                           xFract="0.444197"
                           y3="-0.26938"
                           yFract="-0.06006082"
                           z3="8.40471"
                           zFract="0.39054525"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56918"
                           xFract="0.53415706"
                           y3="1.40344"
                           yFract="0.31291025"
                           z3="11.07963"
                           zFract="0.5097572"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01905"
                           xFract="0.94323322"
                           y3="1.98469"
                           yFract="0.44250544"
                           z3="8.69457"
                           zFract="0.38926272"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.07141"
                           xFract="0.13982654"
                           y3="0.60604"
                           yFract="0.13512236"
                           z3="5.29688"
                           zFract="0.245642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36343"
                           xFract="0.14111205"
                           y3="2.84352"
                           yFract="0.63398973"
                           z3="5.5288"
                           zFract="0.24911196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65139"
                           xFract="0.63801637"
                           y3="0.6114"
                           yFract="0.13631742"
                           z3="5.52245"
                           zFract="0.24882402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94496"
                           xFract="0.63887963"
                           y3="2.85538"
                           yFract="0.63663403"
                           z3="5.67858"
                           zFract="0.24870518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20221"
                           xFract="0.28528303"
                           y3="1.26477"
                           yFract="0.28199246"
                           z3="7.58857"
                           zFract="0.34933116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51619"
                           xFract="0.29023541"
                           y3="3.50746"
                           yFract="0.78202144"
                           z3="7.72714"
                           zFract="0.34832763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79475"
                           xFract="0.78401301"
                           y3="1.28713"
                           yFract="0.28697783"
                           z3="7.72051"
                           zFract="0.34803393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09155"
                           xFract="0.78386922"
                           y3="3.5458"
                           yFract="0.79056971"
                           z3="8.01462"
                           zFract="0.35438693"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62441"
                           xFract="0.41534051"
                           y3="2.5694"
                           yFract="0.57287207"
                           z3="11.64706"
                           zFract="0.53440465"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02011"
                           xFract="-0.09085407"
                           y3="2.59378"
                           yFract="0.57830783"
                           z3="11.46542"
                           zFract="0.53331442"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34688"
                           xFract="0.94772236"
                           y3="4.25566"
                           yFract="0.94883972"
                           z3="8.87785"
                           zFract="0.39028006"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13981"
                           xFract="0.44349212"
                           y3="-0.26836"
                           yFract="-0.0598334"
                           z3="8.40726"
                           zFract="0.39067261"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56658"
                           xFract="0.53488942"
                           y3="1.39232"
                           yFract="0.31043094"
                           z3="11.11138"
                           zFract="0.51128028"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01536"
                           xFract="0.94278083"
                           y3="1.98234"
                           yFract="0.44198149"
                           z3="8.69517"
                           zFract="0.38930558"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06893"
                           xFract="0.13919604"
                           y3="0.6074"
                           yFract="0.13542559"
                           z3="5.29679"
                           zFract="0.24564264"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36108"
                           xFract="0.14055888"
                           y3="2.84441"
                           yFract="0.63418816"
                           z3="5.52968"
                           zFract="0.24915874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6545"
                           xFract="0.63845325"
                           y3="0.61288"
                           yFract="0.1366474"
                           z3="5.52042"
                           zFract="0.24871686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94452"
                           xFract="0.6387768"
                           y3="2.85554"
                           yFract="0.6366697"
                           z3="5.67608"
                           zFract="0.24858831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19416"
                           xFract="0.28263499"
                           y3="1.2746"
                           yFract="0.28418415"
                           z3="7.58759"
                           zFract="0.34929176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50538"
                           xFract="0.2884154"
                           y3="3.50503"
                           yFract="0.78147965"
                           z3="7.72789"
                           zFract="0.34839825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79002"
                           xFract="0.78297528"
                           y3="1.28824"
                           yFract="0.28722531"
                           z3="7.71958"
                           zFract="0.34800187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08163"
                           xFract="0.78324971"
                           y3="3.53411"
                           yFract="0.78796331"
                           z3="8.01428"
                           zFract="0.35441905"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61317"
                           xFract="0.41334852"
                           y3="2.56777"
                           yFract="0.57250865"
                           z3="11.6233"
                           zFract="0.53331953"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02989"
                           xFract="-0.09198754"
                           y3="2.62101"
                           yFract="0.58437901"
                           z3="11.44123"
                           zFract="0.53210017"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32819"
                           xFract="0.94441224"
                           y3="4.25293"
                           yFract="0.94823104"
                           z3="8.8701"
                           zFract="0.38997314"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1318"
                           xFract="0.4416448"
                           y3="-0.26567"
                           yFract="-0.05923364"
                           z3="8.41394"
                           zFract="0.39100619"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55978"
                           xFract="0.53680891"
                           y3="1.3632"
                           yFract="0.30393836"
                           z3="11.19456"
                           zFract="0.51527044"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00569"
                           xFract="0.94159326"
                           y3="1.9762"
                           yFract="0.44061251"
                           z3="8.69673"
                           zFract="0.38941729"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06776"
                           xFract="0.13889877"
                           y3="0.60804"
                           yFract="0.13556828"
                           z3="5.29674"
                           zFract="0.24564259"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35997"
                           xFract="0.14029653"
                           y3="2.84484"
                           yFract="0.63428403"
                           z3="5.53009"
                           zFract="0.24918056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65598"
                           xFract="0.63866163"
                           y3="0.61358"
                           yFract="0.13680347"
                           z3="5.51945"
                           zFract="0.24866569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94432"
                           xFract="0.63872924"
                           y3="2.85562"
                           yFract="0.63668754"
                           z3="5.67489"
                           zFract="0.24853264"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19034"
                           xFract="0.28137781"
                           y3="1.27927"
                           yFract="0.28522537"
                           z3="7.58712"
                           zFract="0.34927283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50025"
                           xFract="0.28755245"
                           y3="3.50387"
                           yFract="0.78122102"
                           z3="7.72824"
                           zFract="0.34843149"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78777"
                           xFract="0.78248254"
                           y3="1.28876"
                           yFract="0.28734125"
                           z3="7.71914"
                           zFract="0.34798675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07693"
                           xFract="0.78295635"
                           y3="3.52857"
                           yFract="0.78672811"
                           z3="8.01413"
                           zFract="0.35443479"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60784"
                           xFract="0.4124036"
                           y3="2.5670"
                           yFract="0.57233697"
                           z3="11.61203"
                           zFract="0.53280482"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03454"
                           xFract="-0.09252348"
                           y3="2.63393"
                           yFract="0.58725965"
                           z3="11.42976"
                           zFract="0.53152437"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31933"
                           xFract="0.94284373"
                           y3="4.25163"
                           yFract="0.94794119"
                           z3="8.86642"
                           zFract="0.38982737"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1280"
                           xFract="0.4407691"
                           y3="-0.2644"
                           yFract="-0.05895049"
                           z3="8.41711"
                           zFract="0.3911645"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55655"
                           xFract="0.53771934"
                           y3="1.34938"
                           yFract="0.30085706"
                           z3="11.23403"
                           zFract="0.51716383"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00111"
                           xFract="0.941031"
                           y3="1.97329"
                           yFract="0.4399637"
                           z3="8.69747"
                           zFract="0.38947026"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06664"
                           xFract="0.13861338"
                           y3="0.60866"
                           yFract="0.13570651"
                           z3="5.2967"
                           zFract="0.2456429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35891"
                           xFract="0.14004606"
                           y3="2.84525"
                           yFract="0.63437545"
                           z3="5.53049"
                           zFract="0.24920179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65739"
                           xFract="0.63886093"
                           y3="0.61424"
                           yFract="0.13695063"
                           z3="5.51854"
                           zFract="0.24861761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94412"
                           xFract="0.6386828"
                           y3="2.85569"
                           yFract="0.63670314"
                           z3="5.67376"
                           zFract="0.24847983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18671"
                           xFract="0.28018291"
                           y3="1.28371"
                           yFract="0.28621531"
                           z3="7.58668"
                           zFract="0.34925514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49536"
                           xFract="0.28672924"
                           y3="3.50277"
                           yFract="0.78097576"
                           z3="7.72858"
                           zFract="0.34846347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78563"
                           xFract="0.78201329"
                           y3="1.28926"
                           yFract="0.28745273"
                           z3="7.71872"
                           zFract="0.34797229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07245"
                           xFract="0.78267665"
                           y3="3.52329"
                           yFract="0.78555089"
                           z3="8.01398"
                           zFract="0.35444946"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60276"
                           xFract="0.41150256"
                           y3="2.56627"
                           yFract="0.57217421"
                           z3="11.6013"
                           zFract="0.53231478"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03895"
                           xFract="-0.09303585"
                           y3="2.64622"
                           yFract="0.58999982"
                           z3="11.41883"
                           zFract="0.53097578"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31089"
                           xFract="0.94134864"
                           y3="4.2504"
                           yFract="0.94766695"
                           z3="8.86292"
                           zFract="0.38968875"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12438"
                           xFract="0.43993376"
                           y3="-0.26318"
                           yFract="-0.05867847"
                           z3="8.42012"
                           zFract="0.39131482"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55347"
                           xFract="0.53858435"
                           y3="1.33623"
                           yFract="0.29792514"
                           z3="11.27159"
                           zFract="0.51896562"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.99674"
                           xFract="0.9404938"
                           y3="1.97052"
                           yFract="0.4393461"
                           z3="8.69818"
                           zFract="0.38952097"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06561"
                           xFract="0.13829652"
                           y3="0.60972"
                           yFract="0.13594285"
                           z3="5.29725"
                           zFract="0.24567004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35673"
                           xFract="0.13956352"
                           y3="2.8458"
                           yFract="0.63449807"
                           z3="5.53166"
                           zFract="0.24926233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65773"
                           xFract="0.63880116"
                           y3="0.61537"
                           yFract="0.13720257"
                           z3="5.51905"
                           zFract="0.24863879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94287"
                           xFract="0.63846891"
                           y3="2.85544"
                           yFract="0.6366474"
                           z3="5.6738"
                           zFract="0.24848574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18439"
                           xFract="0.27936566"
                           y3="1.28703"
                           yFract="0.28695553"
                           z3="7.5854"
                           zFract="0.34919594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48743"
                           xFract="0.28510063"
                           y3="3.50363"
                           yFract="0.7811675"
                           z3="7.72979"
                           zFract="0.34854196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78064"
                           xFract="0.7812496"
                           y3="1.28745"
                           yFract="0.28704918"
                           z3="7.71701"
                           zFract="0.34790908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06323"
                           xFract="0.78174156"
                           y3="3.51566"
                           yFract="0.78384971"
                           z3="8.01403"
                           zFract="0.35449117"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59892"
                           xFract="0.4098217"
                           y3="2.57472"
                           yFract="0.57405822"
                           z3="11.58775"
                           zFract="0.53167287"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.04086"
                           xFract="-0.09453355"
                           y3="2.66303"
                           yFract="0.59374777"
                           z3="11.40105"
                           zFract="0.53010387"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30167"
                           xFract="0.93962945"
                           y3="4.24983"
                           yFract="0.94753987"
                           z3="8.85914"
                           zFract="0.38953808"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.11886"
                           xFract="0.43841011"
                           y3="-0.25907"
                           yFract="-0.05776211"
                           z3="8.42365"
                           zFract="0.39149033"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.54979"
                           xFract="0.5409782"
                           y3="1.30827"
                           yFract="0.29169119"
                           z3="11.32684"
                           zFract="0.52162795"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.99164"
                           xFract="0.93995873"
                           y3="1.96646"
                           yFract="0.43844089"
                           z3="8.70127"
                           zFract="0.38968816"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06561"
                           xFract="0.13829652"
                           y3="0.60972"
                           yFract="0.13594285"
                           z3="5.29725"
                           zFract="0.24567004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35673"
                           xFract="0.13956352"
                           y3="2.8458"
                           yFract="0.63449807"
                           z3="5.53167"
                           zFract="0.2492628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65773"
                           xFract="0.63880116"
                           y3="0.61537"
                           yFract="0.13720257"
                           z3="5.51905"
                           zFract="0.24863879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94287"
                           xFract="0.63846891"
                           y3="2.85544"
                           yFract="0.6366474"
                           z3="5.6738"
                           zFract="0.24848574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18439"
                           xFract="0.27936455"
                           y3="1.28704"
                           yFract="0.28695776"
                           z3="7.58539"
                           zFract="0.34919545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.28509676"
                           y3="3.50363"
                           yFract="0.7811675"
                           z3="7.7298"
                           zFract="0.34854249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78063"
                           xFract="0.78124877"
                           y3="1.28744"
                           yFract="0.28704695"
                           z3="7.71701"
                           zFract="0.34790913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06321"
                           xFract="0.7817388"
                           y3="3.51565"
                           yFract="0.78384748"
                           z3="8.01403"
                           zFract="0.35449124"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59891"
                           xFract="0.40981755"
                           y3="2.57474"
                           yFract="0.57406268"
                           z3="11.58772"
                           zFract="0.53167145"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.04086"
                           xFract="-0.09453799"
                           y3="2.66307"
                           yFract="0.59375669"
                           z3="11.40101"
                           zFract="0.53010192"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30165"
                           xFract="0.93962558"
                           y3="4.24983"
                           yFract="0.94753987"
                           z3="8.85913"
                           zFract="0.38953767"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.11885"
                           xFract="0.43840707"
                           y3="-0.25906"
                           yFract="-0.05775988"
                           z3="8.42366"
                           zFract="0.39149081"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.54978"
                           xFract="0.54098293"
                           y3="1.30821"
                           yFract="0.29167781"
                           z3="11.32697"
                           zFract="0.52163421"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.99163"
                           xFract="0.93995791"
                           y3="1.96645"
                           yFract="0.43843866"
                           z3="8.70128"
                           zFract="0.38968868"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06595"
                           xFract="0.13831006"
                           y3="0.61019"
                           yFract="0.13604764"
                           z3="5.29803"
                           zFract="0.24570505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35533"
                           xFract="0.13926398"
                           y3="2.84606"
                           yFract="0.63455604"
                           z3="5.53249"
                           zFract="0.24930507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65582"
                           xFract="0.63839081"
                           y3="0.61574"
                           yFract="0.13728507"
                           z3="5.52099"
                           zFract="0.24873515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94121"
                           xFract="0.63817464"
                           y3="2.8552"
                           yFract="0.63659389"
                           z3="5.67554"
                           zFract="0.24857297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18614"
                           xFract="0.28000829"
                           y3="1.28429"
                           yFract="0.28634462"
                           z3="7.58447"
                           zFract="0.34915161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48411"
                           xFract="0.28412337"
                           y3="3.50665"
                           yFract="0.78184084"
                           z3="7.73118"
                           zFract="0.34861204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77669"
                           xFract="0.78084023"
                           y3="1.28426"
                           yFract="0.28633794"
                           z3="7.71542"
                           zFract="0.34785084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05673"
                           xFract="0.78068705"
                           y3="3.51384"
                           yFract="0.78344392"
                           z3="8.01453"
                           zFract="0.35453654"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60164"
                           xFract="0.41032645"
                           y3="2.57491"
                           yFract="0.57410058"
                           z3="11.5812"
                           zFract="0.53135588"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03594"
                           xFract="-0.09612556"
                           y3="2.6688"
                           yFract="0.59503425"
                           z3="11.39216"
                           zFract="0.52968927"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30098"
                           xFract="0.93939498"
                           y3="4.25074"
                           yFract="0.94774276"
                           z3="8.8590"
                           zFract="0.38953195"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.11641"
                           xFract="0.43751664"
                           y3="-0.25529"
                           yFract="-0.05691932"
                           z3="8.42363"
                           zFract="0.39149014"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.54955"
                           xFract="0.54176921"
                           y3="1.30073"
                           yFract="0.29001008"
                           z3="11.35271"
                           zFract="0.52286099"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.99071"
                           xFract="0.93998107"
                           y3="1.96464"
                           yFract="0.4380351"
                           z3="8.70447"
                           zFract="0.38984476"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06691"
                           xFract="0.13834905"
                           y3="0.61151"
                           yFract="0.13634195"
                           z3="5.30022"
                           zFract="0.24580333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35139"
                           xFract="0.13842008"
                           y3="2.8468"
                           yFract="0.63472103"
                           z3="5.53482"
                           zFract="0.24942506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65043"
                           xFract="0.63723215"
                           y3="0.61679"
                           yFract="0.13751917"
                           z3="5.52648"
                           zFract="0.2490078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93654"
                           xFract="0.63734731"
                           y3="2.85452"
                           yFract="0.63644228"
                           z3="5.68044"
                           zFract="0.24881861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1911"
                           xFract="0.28182683"
                           y3="1.27655"
                           yFract="0.28461892"
                           z3="7.58188"
                           zFract="0.34902811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47482"
                           xFract="0.28138109"
                           y3="3.51517"
                           yFract="0.78374046"
                           z3="7.7351"
                           zFract="0.34880944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76558"
                           xFract="0.77968858"
                           y3="1.27529"
                           yFract="0.28433799"
                           z3="7.71092"
                           zFract="0.34768571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03848"
                           xFract="0.77772299"
                           y3="3.50876"
                           yFract="0.78231129"
                           z3="8.01597"
                           zFract="0.35466558"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60933"
                           xFract="0.41175873"
                           y3="2.5754"
                           yFract="0.57420983"
                           z3="11.56281"
                           zFract="0.53046579"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02204"
                           xFract="-0.10060871"
                           y3="2.68497"
                           yFract="0.5986395"
                           z3="11.3672"
                           zFract="0.52852552"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2991"
                           xFract="0.9387461"
                           y3="4.25331"
                           yFract="0.94831576"
                           z3="8.85862"
                           zFract="0.38951517"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10952"
                           xFract="0.43500623"
                           y3="-0.24468"
                           yFract="-0.05455372"
                           z3="8.42354"
                           zFract="0.39148806"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.54891"
                           xFract="0.54398778"
                           y3="1.27964"
                           yFract="0.28530786"
                           z3="11.42528"
                           zFract="0.52631971"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.98812"
                           xFract="0.94004565"
                           y3="1.95955"
                           yFract="0.43690024"
                           z3="8.71347"
                           zFract="0.39028508"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06726"
                           xFract="0.13837007"
                           y3="0.61193"
                           yFract="0.13643559"
                           z3="5.30087"
                           zFract="0.24583227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34895"
                           xFract="0.13783952"
                           y3="2.84778"
                           yFract="0.63493953"
                           z3="5.53626"
                           zFract="0.24949836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64594"
                           xFract="0.63644073"
                           y3="0.6161"
                           yFract="0.13736533"
                           z3="5.52876"
                           zFract="0.24912941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93266"
                           xFract="0.63665495"
                           y3="2.8540"
                           yFract="0.63632634"
                           z3="5.68416"
                           zFract="0.24900607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19202"
                           xFract="0.28240896"
                           y3="1.27291"
                           yFract="0.28380735"
                           z3="7.58115"
                           zFract="0.34899712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47095"
                           xFract="0.28020643"
                           y3="3.51901"
                           yFract="0.78459662"
                           z3="7.73701"
                           zFract="0.34890425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76224"
                           xFract="0.77937827"
                           y3="1.27227"
                           yFract="0.28366465"
                           z3="7.71036"
                           zFract="0.34767398"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03236"
                           xFract="0.7767997"
                           y3="3.50642"
                           yFract="0.78178956"
                           z3="8.01903"
                           zFract="0.35483142"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.6096"
                           xFract="0.41341356"
                           y3="2.56097"
                           yFract="0.57099253"
                           z3="11.55251"
                           zFract="0.53000347"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.0169"
                           xFract="-0.10216551"
                           y3="2.69004"
                           yFract="0.59976991"
                           z3="11.35645"
                           zFract="0.52802503"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30021"
                           xFract="0.93884963"
                           y3="4.25431"
                           yFract="0.94853872"
                           z3="8.86035"
                           zFract="0.38959186"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10598"
                           xFract="0.43365881"
                           y3="-0.23871"
                           yFract="-0.05322266"
                           z3="8.42287"
                           zFract="0.39145671"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55094"
                           xFract="0.54364501"
                           y3="1.28626"
                           yFract="0.28678385"
                           z3="11.4602"
                           zFract="0.52794926"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.98818"
                           xFract="0.94034935"
                           y3="1.95692"
                           yFract="0.43631386"
                           z3="8.71635"
                           zFract="0.39042509"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06714"
                           xFract="0.13836242"
                           y3="0.61179"
                           yFract="0.13640438"
                           z3="5.30066"
                           zFract="0.24582295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34976"
                           xFract="0.13803277"
                           y3="2.84745"
                           yFract="0.63486596"
                           z3="5.53578"
                           zFract="0.24947394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64744"
                           xFract="0.63670518"
                           y3="0.61633"
                           yFract="0.13741661"
                           z3="5.5280"
                           zFract="0.24908886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93396"
                           xFract="0.63688629"
                           y3="2.85418"
                           yFract="0.63636647"
                           z3="5.68292"
                           zFract="0.24894355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19171"
                           xFract="0.28221353"
                           y3="1.27413"
                           yFract="0.28407936"
                           z3="7.5814"
                           zFract="0.34900776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47225"
                           xFract="0.28059992"
                           y3="3.51773"
                           yFract="0.78431123"
                           z3="7.73637"
                           zFract="0.34887246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76336"
                           xFract="0.77948262"
                           y3="1.27328"
                           yFract="0.28388984"
                           z3="7.71055"
                           zFract="0.34767802"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03441"
                           xFract="0.7771094"
                           y3="3.5072"
                           yFract="0.78196347"
                           z3="8.0180"
                           zFract="0.35477564"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60951"
                           xFract="0.41285973"
                           y3="2.5658"
                           yFract="0.57206942"
                           z3="11.55596"
                           zFract="0.53015833"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01862"
                           xFract="-0.10164417"
                           y3="2.68834"
                           yFract="0.59939087"
                           z3="11.36005"
                           zFract="0.52819264"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29984"
                           xFract="0.93881475"
                           y3="4.25398"
                           yFract="0.94846515"
                           z3="8.85977"
                           zFract="0.38956614"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10716"
                           xFract="0.43410906"
                           y3="-0.24071"
                           yFract="-0.05366858"
                           z3="8.42309"
                           zFract="0.39146702"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55026"
                           xFract="0.5437601"
                           y3="1.28404"
                           yFract="0.28628888"
                           z3="11.44851"
                           zFract="0.52740375"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.98816"
                           xFract="0.94024774"
                           y3="1.9578"
                           yFract="0.43651006"
                           z3="8.71539"
                           zFract="0.39037842"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06672"
                           xFract="0.13828899"
                           y3="0.61172"
                           yFract="0.13638877"
                           z3="5.3003"
                           zFract="0.2458073"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34872"
                           xFract="0.1377473"
                           y3="2.84821"
                           yFract="0.63503541"
                           z3="5.53634"
                           zFract="0.24950208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64524"
                           xFract="0.63640869"
                           y3="0.61517"
                           yFract="0.13715798"
                           z3="5.52782"
                           zFract="0.24908866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9319"
                           xFract="0.63653134"
                           y3="2.85379"
                           yFract="0.63627952"
                           z3="5.68456"
                           zFract="0.24902748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19018"
                           xFract="0.28187553"
                           y3="1.27451"
                           yFract="0.28416408"
                           z3="7.58165"
                           zFract="0.34902333"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47178"
                           xFract="0.28053015"
                           y3="3.51754"
                           yFract="0.78426887"
                           z3="7.73665"
                           zFract="0.34888734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7647"
                           xFract="0.77963062"
                           y3="1.27428"
                           yFract="0.2841128"
                           z3="7.71205"
                           zFract="0.34774321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03595"
                           xFract="0.77748043"
                           y3="3.50654"
                           yFract="0.78181632"
                           z3="8.02092"
                           zFract="0.35490998"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60625"
                           xFract="0.41213396"
                           y3="2.56666"
                           yFract="0.57226117"
                           z3="11.5541"
                           zFract="0.5300786"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01957"
                           xFract="-0.10128948"
                           y3="2.6868"
                           yFract="0.59904752"
                           z3="11.35858"
                           zFract="0.52812316"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30116"
                           xFract="0.93909771"
                           y3="4.25373"
                           yFract="0.94840941"
                           z3="8.86173"
                           zFract="0.38965516"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1062"
                           xFract="0.43374132"
                           y3="-0.23907"
                           yFract="-0.05330292"
                           z3="8.42287"
                           zFract="0.39145668"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.5519"
                           xFract="0.54409938"
                           y3="1.28384"
                           yFract="0.28624429"
                           z3="11.45507"
                           zFract="0.52770865"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.9891"
                           xFract="0.9405161"
                           y3="1.95702"
                           yFract="0.43633615"
                           z3="8.71442"
                           zFract="0.39033127"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06546"
                           xFract="0.13806983"
                           y3="0.6115"
                           yFract="0.13633972"
                           z3="5.29921"
                           zFract="0.24575991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34559"
                           xFract="0.13688895"
                           y3="2.85049"
                           yFract="0.63554375"
                           z3="5.53803"
                           zFract="0.24958699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63863"
                           xFract="0.6355195"
                           y3="0.61167"
                           yFract="0.13637762"
                           z3="5.52731"
                           zFract="0.24908954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92573"
                           xFract="0.63546511"
                           y3="2.85265"
                           yFract="0.63602535"
                           z3="5.68948"
                           zFract="0.24927916"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18559"
                           xFract="0.28086154"
                           y3="1.27565"
                           yFract="0.28441825"
                           z3="7.58241"
                           zFract="0.3490705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47036"
                           xFract="0.28031893"
                           y3="3.51697"
                           yFract="0.78414178"
                           z3="7.73751"
                           zFract="0.34893293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76873"
                           xFract="0.78007766"
                           y3="1.27727"
                           yFract="0.28477945"
                           z3="7.71656"
                           zFract="0.34793923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04057"
                           xFract="0.7785924"
                           y3="3.50457"
                           yFract="0.78137709"
                           z3="8.02966"
                           zFract="0.35531202"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59645"
                           xFract="0.40995169"
                           y3="2.56925"
                           yFract="0.57283863"
                           z3="11.54854"
                           zFract="0.5298404"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02244"
                           xFract="-0.10021929"
                           y3="2.68216"
                           yFract="0.59801299"
                           z3="11.35416"
                           zFract="0.52791423"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30513"
                           xFract="0.93994963"
                           y3="4.25297"
                           yFract="0.94823996"
                           z3="8.86759"
                           zFract="0.38992127"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10332"
                           xFract="0.43264144"
                           y3="-0.23418"
                           yFract="-0.05221265"
                           z3="8.42218"
                           zFract="0.39142429"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55681"
                           xFract="0.54511526"
                           y3="1.28324"
                           yFract="0.28611052"
                           z3="11.47473"
                           zFract="0.52862245"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.99195"
                           xFract="0.94132586"
                           y3="1.95469"
                           yFract="0.43581666"
                           z3="8.71154"
                           zFract="0.39019115"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06512"
                           xFract="0.13801077"
                           y3="0.61144"
                           yFract="0.13632634"
                           z3="5.29892"
                           zFract="0.24574732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34476"
                           xFract="0.13666074"
                           y3="2.8511"
                           yFract="0.63567976"
                           z3="5.53848"
                           zFract="0.24960958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63685"
                           xFract="0.63527866"
                           y3="0.61074"
                           yFract="0.13617027"
                           z3="5.52717"
                           zFract="0.24908962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92407"
                           xFract="0.63517862"
                           y3="2.85234"
                           yFract="0.63595623"
                           z3="5.6908"
                           zFract="0.2493467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18436"
                           xFract="0.28059043"
                           y3="1.27595"
                           yFract="0.28448514"
                           z3="7.58261"
                           zFract="0.34908298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46999"
                           xFract="0.28026517"
                           y3="3.51681"
                           yFract="0.78410611"
                           z3="7.73774"
                           zFract="0.34894511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76981"
                           xFract="0.78019649"
                           y3="1.27808"
                           yFract="0.28496005"
                           z3="7.71777"
                           zFract="0.34799182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0418"
                           xFract="0.77888906"
                           y3="3.50404"
                           yFract="0.78125892"
                           z3="8.0320"
                           zFract="0.35541969"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59383"
                           xFract="0.40936742"
                           y3="2.56995"
                           yFract="0.5729947"
                           z3="11.54704"
                           zFract="0.52977607"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02321"
                           xFract="-0.09993271"
                           y3="2.68092"
                           yFract="0.59773652"
                           z3="11.35298"
                           zFract="0.52785844"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30619"
                           xFract="0.94017677"
                           y3="4.25277"
                           yFract="0.94819537"
                           z3="8.86916"
                           zFract="0.38999257"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10255"
                           xFract="0.43234597"
                           y3="-0.23286"
                           yFract="-0.05191834"
                           z3="8.4220"
                           zFract="0.39141582"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55812"
                           xFract="0.5453874"
                           y3="1.28307"
                           yFract="0.28607261"
                           z3="11.4800"
                           zFract="0.52886743"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.99271"
                           xFract="0.94154165"
                           y3="1.95407"
                           yFract="0.43567842"
                           z3="8.71077"
                           zFract="0.39015369"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06314"
                           xFract="0.13760576"
                           y3="0.61164"
                           yFract="0.13637093"
                           z3="5.29842"
                           zFract="0.24572912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34273"
                           xFract="0.13619165"
                           y3="2.85179"
                           yFract="0.6358336"
                           z3="5.53895"
                           zFract="0.24963644"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63455"
                           xFract="0.63495618"
                           y3="0.60964"
                           yFract="0.13592501"
                           z3="5.52781"
                           zFract="0.24912827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92136"
                           xFract="0.63476909"
                           y3="2.85131"
                           yFract="0.63572658"
                           z3="5.69258"
                           zFract="0.24944017"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18492"
                           xFract="0.2806998"
                           y3="1.27594"
                           yFract="0.28448291"
                           z3="7.58215"
                           zFract="0.34905969"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4706"
                           xFract="0.28045973"
                           y3="3.51612"
                           yFract="0.78395227"
                           z3="7.73834"
                           zFract="0.3489728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76935"
                           xFract="0.78009201"
                           y3="1.27822"
                           yFract="0.28499126"
                           z3="7.71924"
                           zFract="0.34806222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04355"
                           xFract="0.77896528"
                           y3="3.5064"
                           yFract="0.7817851"
                           z3="8.03664"
                           zFract="0.35562947"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59355"
                           xFract="0.40913004"
                           y3="2.5716"
                           yFract="0.57336259"
                           z3="11.54499"
                           zFract="0.52967746"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01994"
                           xFract="-0.1001473"
                           y3="2.67716"
                           yFract="0.59689819"
                           z3="11.35125"
                           zFract="0.52779259"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30844"
                           xFract="0.94061621"
                           y3="4.25273"
                           yFract="0.94818645"
                           z3="8.87284"
                           zFract="0.39015965"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10216"
                           xFract="0.43211287"
                           y3="-0.23144"
                           yFract="-0.05160174"
                           z3="8.42155"
                           zFract="0.39139336"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56086"
                           xFract="0.54587159"
                           y3="1.28348"
                           yFract="0.28616403"
                           z3="11.48858"
                           zFract="0.52926338"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.9942"
                           xFract="0.94193078"
                           y3="1.95316"
                           yFract="0.43547553"
                           z3="8.71099"
                           zFract="0.39016128"/>
                  </atomArray>
                  <bondArray>
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                     <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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05719"
                           xFract="0.13638993"
                           y3="0.61223"
                           yFract="0.13650248"
                           z3="5.29691"
                           zFract="0.24567411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33665"
                           xFract="0.13478742"
                           y3="2.85385"
                           yFract="0.6362929"
                           z3="5.54037"
                           zFract="0.2497175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62763"
                           xFract="0.63398373"
                           y3="0.60635"
                           yFract="0.13519148"
                           z3="5.5297"
                           zFract="0.24924285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9132"
                           xFract="0.63353137"
                           y3="2.84825"
                           yFract="0.63504432"
                           z3="5.69791"
                           zFract="0.24972013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1866"
                           xFract="0.28103126"
                           y3="1.27588"
                           yFract="0.28446953"
                           z3="7.58075"
                           zFract="0.34898894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47245"
                           xFract="0.28104951"
                           y3="3.51403"
                           yFract="0.78348628"
                           z3="7.74012"
                           zFract="0.34905487"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76796"
                           xFract="0.77977442"
                           y3="1.27866"
                           yFract="0.28508936"
                           z3="7.72365"
                           zFract="0.34827342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0488"
                           xFract="0.77919393"
                           y3="3.51348"
                           yFract="0.78336366"
                           z3="8.05057"
                           zFract="0.35625929"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59269"
                           xFract="0.40841068"
                           y3="2.57658"
                           yFract="0.57447292"
                           z3="11.53884"
                           zFract="0.52938166"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01013"
                           xFract="-0.10079219"
                           y3="2.66589"
                           yFract="0.59438543"
                           z3="11.34606"
                           zFract="0.52759501"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31521"
                           xFract="0.94193837"
                           y3="4.25261"
                           yFract="0.94815969"
                           z3="8.88387"
                           zFract="0.39066038"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1010"
                           xFract="0.43141326"
                           y3="-0.22716"
                           yFract="-0.05064747"
                           z3="8.4202"
                           zFract="0.3913259"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56907"
                           xFract="0.54732332"
                           y3="1.2847"
                           yFract="0.28643604"
                           z3="11.51432"
                           zFract="0.53045129"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.99868"
                           xFract="0.94310009"
                           y3="1.95043"
                           yFract="0.43486685"
                           z3="8.71167"
                           zFract="0.39018498"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.0453"
                           xFract="0.13396019"
                           y3="0.61341"
                           yFract="0.13676557"
                           z3="5.2939"
                           zFract="0.24556453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32449"
                           xFract="0.13197897"
                           y3="2.85797"
                           yFract="0.63721149"
                           z3="5.54321"
                           zFract="0.24987961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6138"
                           xFract="0.63204078"
                           y3="0.59977"
                           yFract="0.1337244"
                           z3="5.53349"
                           zFract="0.24947244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8969"
                           xFract="0.63106203"
                           y3="2.84211"
                           yFract="0.63367535"
                           z3="5.70857"
                           zFract="0.25028004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18998"
                           xFract="0.28169582"
                           y3="1.27578"
                           yFract="0.28444724"
                           z3="7.57796"
                           zFract="0.3488478"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47614"
                           xFract="0.28222714"
                           y3="3.50985"
                           yFract="0.78255431"
                           z3="7.74369"
                           zFract="0.34921953"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76519"
                           xFract="0.77914005"
                           y3="1.27955"
                           yFract="0.2852878"
                           z3="7.73248"
                           zFract="0.34869626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05929"
                           xFract="0.77964709"
                           y3="3.52766"
                           yFract="0.78652522"
                           z3="8.07843"
                           zFract="0.35751893"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59098"
                           xFract="0.40697502"
                           y3="2.58653"
                           yFract="0.57669137"
                           z3="11.52654"
                           zFract="0.52879003"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9905"
                           xFract="-0.10208501"
                           y3="2.64336"
                           yFract="0.58936216"
                           z3="11.33568"
                           zFract="0.52719987"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32874"
                           xFract="0.94457966"
                           y3="4.25238"
                           yFract="0.94810841"
                           z3="8.90594"
                           zFract="0.39166231"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.09867"
                           xFract="0.43001211"
                           y3="-0.2186"
                           yFract="-0.04873894"
                           z3="8.41752"
                           zFract="0.39119197"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58548"
                           xFract="0.55022597"
                           y3="1.28713"
                           yFract="0.28697783"
                           z3="11.5658"
                           zFract="0.53282714"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00765"
                           xFract="0.94543843"
                           y3="1.94499"
                           yFract="0.43365395"
                           z3="8.71302"
                           zFract="0.39023183"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05368"
                           xFract="0.13567247"
                           y3="0.61258"
                           yFract="0.13658052"
                           z3="5.29602"
                           zFract="0.24564169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33306"
                           xFract="0.13395899"
                           y3="2.85506"
                           yFract="0.63656268"
                           z3="5.54121"
                           zFract="0.24976544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62355"
                           xFract="0.63341041"
                           y3="0.60441"
                           yFract="0.13475894"
                           z3="5.53082"
                           zFract="0.24931067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90839"
                           xFract="0.63280359"
                           y3="2.84643"
                           yFract="0.63463854"
                           z3="5.70106"
                           zFract="0.24988557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1876"
                           xFract="0.28122792"
                           y3="1.27585"
                           yFract="0.28446285"
                           z3="7.57993"
                           zFract="0.34894744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47354"
                           xFract="0.28139796"
                           y3="3.51279"
                           yFract="0.78320981"
                           z3="7.74117"
                           zFract="0.34910331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76714"
                           xFract="0.77958701"
                           y3="1.27892"
                           yFract="0.28514733"
                           z3="7.72626"
                           zFract="0.34839842"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0519"
                           xFract="0.7793279"
                           y3="3.51767"
                           yFract="0.78429786"
                           z3="8.0588"
                           zFract="0.35663139"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59219"
                           xFract="0.4079875"
                           y3="2.57952"
                           yFract="0.57512842"
                           z3="11.53521"
                           zFract="0.52920704"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00433"
                           xFract="-0.10117494"
                           y3="2.65924"
                           yFract="0.59290275"
                           z3="11.34299"
                           zFract="0.5274781"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3192"
                           xFract="0.94271642"
                           y3="4.25255"
                           yFract="0.94814631"
                           z3="8.89039"
                           zFract="0.39095638"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10031"
                           xFract="0.43099888"
                           y3="-0.22463"
                           yFract="-0.05008339"
                           z3="8.41941"
                           zFract="0.39128642"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57391"
                           xFract="0.54817907"
                           y3="1.28542"
                           yFract="0.28659657"
                           z3="11.52952"
                           zFract="0.53115279"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00133"
                           xFract="0.94379012"
                           y3="1.94883"
                           yFract="0.43451011"
                           z3="8.71207"
                           zFract="0.39019886"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.0504"
                           xFract="0.13501614"
                           y3="0.61278"
                           yFract="0.13662511"
                           z3="5.2963"
                           zFract="0.24566402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33016"
                           xFract="0.13339833"
                           y3="2.85506"
                           yFract="0.63656268"
                           z3="5.54155"
                           zFract="0.24978984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62154"
                           xFract="0.63305847"
                           y3="0.60408"
                           yFract="0.13468536"
                           z3="5.53195"
                           zFract="0.2493703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90617"
                           xFract="0.6324788"
                           y3="2.84549"
                           yFract="0.63442896"
                           z3="5.70243"
                           zFract="0.24995814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18927"
                           xFract="0.28146193"
                           y3="1.27665"
                           yFract="0.28464121"
                           z3="7.57861"
                           zFract="0.34887905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47481"
                           xFract="0.28167458"
                           y3="3.51251"
                           yFract="0.78314739"
                           z3="7.74202"
                           zFract="0.34914019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76661"
                           xFract="0.77954341"
                           y3="1.27839"
                           yFract="0.28502916"
                           z3="7.72793"
                           zFract="0.34847957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0525"
                           xFract="0.77928064"
                           y3="3.51914"
                           yFract="0.78462561"
                           z3="8.06384"
                           zFract="0.35686484"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59048"
                           xFract="0.40794122"
                           y3="2.57696"
                           yFract="0.57455765"
                           z3="11.53239"
                           zFract="0.52908328"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00111"
                           xFract="-0.1011855"
                           y3="2.65373"
                           yFract="0.59167425"
                           z3="11.34165"
                           zFract="0.52743342"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32274"
                           xFract="0.94332306"
                           y3="4.25325"
                           yFract="0.94830239"
                           z3="8.8956"
                           zFract="0.39119065"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10068"
                           xFract="0.43097378"
                           y3="-0.22376"
                           yFract="-0.04988941"
                           z3="8.41969"
                           zFract="0.3912971"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57737"
                           xFract="0.54821382"
                           y3="1.29113"
                           yFract="0.28786967"
                           z3="11.54008"
                           zFract="0.53163117"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00301"
                           xFract="0.94411935"
                           y3="1.94879"
                           yFract="0.4345012"
                           z3="8.71292"
                           zFract="0.39023416"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.0501"
                           xFract="0.13495592"
                           y3="0.6128"
                           yFract="0.13662957"
                           z3="5.29632"
                           zFract="0.2456658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3299"
                           xFract="0.13334807"
                           y3="2.85506"
                           yFract="0.63656268"
                           z3="5.54158"
                           zFract="0.24979201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62136"
                           xFract="0.633027"
                           y3="0.60405"
                           yFract="0.13467867"
                           z3="5.53206"
                           zFract="0.24937606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90597"
                           xFract="0.63245013"
                           y3="2.8454"
                           yFract="0.63440889"
                           z3="5.70255"
                           zFract="0.24996453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18942"
                           xFract="0.28148315"
                           y3="1.27672"
                           yFract="0.28465682"
                           z3="7.57849"
                           zFract="0.34887284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47493"
                           xFract="0.28170001"
                           y3="3.51249"
                           yFract="0.78314293"
                           z3="7.7421"
                           zFract="0.34914365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76656"
                           xFract="0.7795393"
                           y3="1.27834"
                           yFract="0.28501802"
                           z3="7.72809"
                           zFract="0.34848734"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05256"
                           xFract="0.77927669"
                           y3="3.51928"
                           yFract="0.78465682"
                           z3="8.06431"
                           zFract="0.35688659"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59032"
                           xFract="0.40793695"
                           y3="2.57672"
                           yFract="0.57450414"
                           z3="11.53213"
                           zFract="0.52907189"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00081"
                           xFract="-0.10118686"
                           y3="2.65322"
                           yFract="0.59156054"
                           z3="11.34153"
                           zFract="0.52742947"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32307"
                           xFract="0.94337908"
                           y3="4.25332"
                           yFract="0.94831799"
                           z3="8.89608"
                           zFract="0.39121221"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10072"
                           xFract="0.43097263"
                           y3="-0.22368"
                           yFract="-0.04987158"
                           z3="8.41972"
                           zFract="0.39129827"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57769"
                           xFract="0.54821683"
                           y3="1.29166"
                           yFract="0.28798784"
                           z3="11.54105"
                           zFract="0.5316751"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00317"
                           xFract="0.94415028"
                           y3="1.94879"
                           yFract="0.4345012"
                           z3="8.7130"
                           zFract="0.39023747"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.04747"
                           xFract="0.13445191"
                           y3="0.61276"
                           yFract="0.13662065"
                           z3="5.29739"
                           zFract="0.2457239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32787"
                           xFract="0.13303113"
                           y3="2.85438"
                           yFract="0.63641107"
                           z3="5.54159"
                           zFract="0.24979947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62076"
                           xFract="0.63283104"
                           y3="0.60477"
                           yFract="0.1348392"
                           z3="5.53294"
                           zFract="0.24941808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90559"
                           xFract="0.63239333"
                           y3="2.84525"
                           yFract="0.63437545"
                           z3="5.7026"
                           zFract="0.24996823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19095"
                           xFract="0.28163679"
                           y3="1.2780"
                           yFract="0.28494221"
                           z3="7.57716"
                           zFract="0.34880358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47599"
                           xFract="0.28184829"
                           y3="3.5130"
                           yFract="0.78325664"
                           z3="7.74277"
                           zFract="0.34917133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76665"
                           xFract="0.7796611"
                           y3="1.2774"
                           yFract="0.28480843"
                           z3="7.72924"
                           zFract="0.34854288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05184"
                           xFract="0.77921079"
                           y3="3.51862"
                           yFract="0.78450967"
                           z3="8.06695"
                           zFract="0.35701425"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58777"
                           xFract="0.40724293"
                           y3="2.57853"
                           yFract="0.57490769"
                           z3="11.53012"
                           zFract="0.52898145"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99983"
                           xFract="-0.10085322"
                           y3="2.64851"
                           yFract="0.5905104"
                           z3="11.34133"
                           zFract="0.52743074"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32592"
                           xFract="0.94381123"
                           y3="4.25439"
                           yFract="0.94855656"
                           z3="8.89987"
                           zFract="0.39138089"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1017"
                           xFract="0.43117875"
                           y3="-0.22383"
                           yFract="-0.04990502"
                           z3="8.42078"
                           zFract="0.39134567"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57984"
                           xFract="0.54850365"
                           y3="1.29282"
                           yFract="0.28824647"
                           z3="11.54799"
                           zFract="0.53199418"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0041"
                           xFract="0.94422346"
                           y3="1.94975"
                           yFract="0.43471524"
                           z3="8.71392"
                           zFract="0.39027656"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.04039"
                           xFract="0.13309535"
                           y3="0.61265"
                           yFract="0.13659612"
                           z3="5.30025"
                           zFract="0.24587937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3224"
                           xFract="0.13217798"
                           y3="2.85254"
                           yFract="0.63600082"
                           z3="5.5416"
                           zFract="0.2498188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61914"
                           xFract="0.63230128"
                           y3="0.60672"
                           yFract="0.13527397"
                           z3="5.53531"
                           zFract="0.24953124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90456"
                           xFract="0.63223862"
                           y3="2.84485"
                           yFract="0.63428626"
                           z3="5.70272"
                           zFract="0.24997753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19508"
                           xFract="0.28205096"
                           y3="1.28146"
                           yFract="0.28571365"
                           z3="7.57358"
                           zFract="0.34861709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47885"
                           xFract="0.28224795"
                           y3="3.51438"
                           yFract="0.78356432"
                           z3="7.74458"
                           zFract="0.34924611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76688"
                           xFract="0.77998544"
                           y3="1.27488"
                           yFract="0.28424658"
                           z3="7.73234"
                           zFract="0.34869258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04989"
                           xFract="0.77903038"
                           y3="3.51685"
                           yFract="0.78411503"
                           z3="8.07408"
                           zFract="0.35735901"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58089"
                           xFract="0.40537196"
                           y3="2.5834"
                           yFract="0.57599351"
                           z3="11.52469"
                           zFract="0.52873715"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9972"
                           xFract="-0.0999523"
                           y3="2.63582"
                           yFract="0.58768104"
                           z3="11.34079"
                           zFract="0.52743406"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33361"
                           xFract="0.94497696"
                           y3="4.25728"
                           yFract="0.94920091"
                           z3="8.9101"
                           zFract="0.39183622"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10435"
                           xFract="0.43173328"
                           y3="-0.22421"
                           yFract="-0.04998974"
                           z3="8.42363"
                           zFract="0.39147303"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58562"
                           xFract="0.54927347"
                           y3="1.29595"
                           yFract="0.28894433"
                           z3="11.56669"
                           zFract="0.53285397"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00662"
                           xFract="0.94442411"
                           y3="1.95233"
                           yFract="0.43529047"
                           z3="8.7164"
                           zFract="0.39038191"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.03998"
                           xFract="0.13311826"
                           y3="0.61173"
                           yFract="0.136391"
                           z3="5.30104"
                           zFract="0.24591933"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32213"
                           xFract="0.13215687"
                           y3="2.85226"
                           yFract="0.63593839"
                           z3="5.54161"
                           zFract="0.24982052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61906"
                           xFract="0.63219363"
                           y3="0.60755"
                           yFract="0.13545903"
                           z3="5.53531"
                           zFract="0.24953008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90492"
                           xFract="0.63216717"
                           y3="2.84612"
                           yFract="0.63456942"
                           z3="5.70209"
                           zFract="0.24994467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19492"
                           xFract="0.28197338"
                           y3="1.28188"
                           yFract="0.28580729"
                           z3="7.57393"
                           zFract="0.34863335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47862"
                           xFract="0.28208687"
                           y3="3.51543"
                           yFract="0.78379843"
                           z3="7.74507"
                           zFract="0.34926812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76836"
                           xFract="0.78033154"
                           y3="1.27434"
                           yFract="0.28412618"
                           z3="7.73358"
                           zFract="0.34874768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05137"
                           xFract="0.77934428"
                           y3="3.5166"
                           yFract="0.78405929"
                           z3="8.07476"
                           zFract="0.35738722"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58018"
                           xFract="0.40518027"
                           y3="2.58389"
                           yFract="0.57610276"
                           z3="11.52368"
                           zFract="0.52869076"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99598"
                           xFract="-0.09977723"
                           y3="2.63212"
                           yFract="0.58685609"
                           z3="11.3416"
                           zFract="0.52748195"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33422"
                           xFract="0.94507046"
                           y3="4.2575"
                           yFract="0.94924996"
                           z3="8.91105"
                           zFract="0.39187888"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10546"
                           xFract="0.43192899"
                           y3="-0.22404"
                           yFract="-0.04995184"
                           z3="8.42515"
                           zFract="0.39154121"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58628"
                           xFract="0.54920226"
                           y3="1.29774"
                           yFract="0.28934343"
                           z3="11.57069"
                           zFract="0.53303767"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0071"
                           xFract="0.94446582"
                           y3="1.95279"
                           yFract="0.43539303"
                           z3="8.7171"
                           zFract="0.39041276"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.03912"
                           xFract="0.13317302"
                           y3="0.60974"
                           yFract="0.13594731"
                           z3="5.30272"
                           zFract="0.24600435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32155"
                           xFract="0.13211027"
                           y3="2.85167"
                           yFract="0.63580685"
                           z3="5.54161"
                           zFract="0.24982318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61889"
                           xFract="0.63196529"
                           y3="0.60931"
                           yFract="0.13585144"
                           z3="5.53532"
                           zFract="0.24952811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90569"
                           xFract="0.63201172"
                           y3="2.84886"
                           yFract="0.63518033"
                           z3="5.70073"
                           zFract="0.24987375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19459"
                           xFract="0.28180852"
                           y3="1.28279"
                           yFract="0.28601018"
                           z3="7.57469"
                           zFract="0.34866861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47815"
                           xFract="0.28174389"
                           y3="3.5177"
                           yFract="0.78430454"
                           z3="7.74614"
                           zFract="0.34931614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77154"
                           xFract="0.78107516"
                           y3="1.27318"
                           yFract="0.28386754"
                           z3="7.73623"
                           zFract="0.34886539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05454"
                           xFract="0.78001599"
                           y3="3.51607"
                           yFract="0.78394112"
                           z3="8.07623"
                           zFract="0.35744826"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57866"
                           xFract="0.40477202"
                           y3="2.58492"
                           yFract="0.57633241"
                           z3="11.52152"
                           zFract="0.52859158"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99337"
                           xFract="-0.0994022"
                           y3="2.6242"
                           yFract="0.58509025"
                           z3="11.34336"
                           zFract="0.52758569"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33554"
                           xFract="0.94527346"
                           y3="4.25797"
                           yFract="0.94935476"
                           z3="8.91308"
                           zFract="0.39197"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10782"
                           xFract="0.43234416"
                           y3="-0.22367"
                           yFract="-0.04986935"
                           z3="8.42838"
                           zFract="0.39168608"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58768"
                           xFract="0.54904645"
                           y3="1.30158"
                           yFract="0.29019959"
                           z3="11.57927"
                           zFract="0.53343176"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00812"
                           xFract="0.94455306"
                           y3="1.95378"
                           yFract="0.43561376"
                           z3="8.7186"
                           zFract="0.39047889"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.03921"
                           xFract="0.13325594"
                           y3="0.60915"
                           yFract="0.13581576"
                           z3="5.3031"
                           zFract="0.24602299"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32171"
                           xFract="0.13215453"
                           y3="2.85155"
                           yFract="0.63578009"
                           z3="5.54166"
                           zFract="0.24982527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61902"
                           xFract="0.63190602"
                           y3="0.61007"
                           yFract="0.13602089"
                           z3="5.53537"
                           zFract="0.24952882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90608"
                           xFract="0.63197273"
                           y3="2.84989"
                           yFract="0.63540998"
                           z3="5.70049"
                           zFract="0.24985959"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19475"
                           xFract="0.28186277"
                           y3="1.28258"
                           yFract="0.28596336"
                           z3="7.57544"
                           zFract="0.34870387"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47855"
                           xFract="0.28175903"
                           y3="3.51826"
                           yFract="0.7844294"
                           z3="7.74655"
                           zFract="0.34933338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77259"
                           xFract="0.78124817"
                           y3="1.27345"
                           yFract="0.28392774"
                           z3="7.7369"
                           zFract="0.3488935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05562"
                           xFract="0.78018591"
                           y3="3.51642"
                           yFract="0.78401916"
                           z3="8.07628"
                           zFract="0.35744692"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5781"
                           xFract="0.40444496"
                           y3="2.58689"
                           yFract="0.57677164"
                           z3="11.52083"
                           zFract="0.52855737"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99255"
                           xFract="-0.099212"
                           y3="2.62106"
                           yFract="0.58439016"
                           z3="11.34439"
                           zFract="0.52764187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33562"
                           xFract="0.94529114"
                           y3="4.25795"
                           yFract="0.9493503"
                           z3="8.91368"
                           zFract="0.3919981"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10894"
                           xFract="0.43254181"
                           y3="-0.2235"
                           yFract="-0.04983144"
                           z3="8.42951"
                           zFract="0.39173584"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58791"
                           xFract="0.54910313"
                           y3="1.30147"
                           yFract="0.29017507"
                           z3="11.58255"
                           zFract="0.53358593"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00852"
                           xFract="0.94460152"
                           y3="1.95404"
                           yFract="0.43567173"
                           z3="8.71943"
                           zFract="0.39051643"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.03928"
                           xFract="0.13332278"
                           y3="0.60867"
                           yFract="0.13570874"
                           z3="5.30341"
                           zFract="0.24603821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32184"
                           xFract="0.13218966"
                           y3="2.85146"
                           yFract="0.63576002"
                           z3="5.5417"
                           zFract="0.24982694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61913"
                           xFract="0.63185843"
                           y3="0.61069"
                           yFract="0.13615912"
                           z3="5.53541"
                           zFract="0.24952935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9064"
                           xFract="0.6319413"
                           y3="2.85073"
                           yFract="0.63559726"
                           z3="5.70029"
                           zFract="0.24984783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19489"
                           xFract="0.28190761"
                           y3="1.28242"
                           yFract="0.28592769"
                           z3="7.57605"
                           zFract="0.34873249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47887"
                           xFract="0.28177091"
                           y3="3.51871"
                           yFract="0.78452973"
                           z3="7.74688"
                           zFract="0.34934726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77344"
                           xFract="0.78138806"
                           y3="1.27367"
                           yFract="0.28397679"
                           z3="7.73744"
                           zFract="0.34891614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05649"
                           xFract="0.78032301"
                           y3="3.5167"
                           yFract="0.78408159"
                           z3="8.07633"
                           zFract="0.3574463"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57764"
                           xFract="0.40417944"
                           y3="2.58848"
                           yFract="0.57712614"
                           z3="11.52027"
                           zFract="0.52852964"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99189"
                           xFract="-0.0990575"
                           y3="2.61852"
                           yFract="0.58382384"
                           z3="11.34522"
                           zFract="0.52768715"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33568"
                           xFract="0.94530385"
                           y3="4.25794"
                           yFract="0.94934807"
                           z3="8.91416"
                           zFract="0.39202057"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.10985"
                           xFract="0.43270108"
                           y3="-0.22335"
                           yFract="-0.049798"
                           z3="8.43042"
                           zFract="0.39177587"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58808"
                           xFract="0.54914599"
                           y3="1.30138"
                           yFract="0.290155"
                           z3="11.58521"
                           zFract="0.53371101"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.00883"
                           xFract="0.94463702"
                           y3="1.95426"
                           yFract="0.43572078"
                           z3="8.72011"
                           zFract="0.39054723"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.03975"
                           xFract="0.13343808"
                           y3="0.60845"
                           yFract="0.13565969"
                           z3="5.30349"
                           zFract="0.24604099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32235"
                           xFract="0.13228715"
                           y3="2.85147"
                           yFract="0.63576225"
                           z3="5.54188"
                           zFract="0.24983393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61956"
                           xFract="0.63184382"
                           y3="0.61157"
                           yFract="0.13635533"
                           z3="5.53561"
                           zFract="0.24953607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90696"
                           xFract="0.63195627"
                           y3="2.85157"
                           yFract="0.63578455"
                           z3="5.70043"
                           zFract="0.24985141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19552"
                           xFract="0.28210382"
                           y3="1.28175"
                           yFract="0.28577831"
                           z3="7.57728"
                           zFract="0.34878979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48001"
                           xFract="0.28197909"
                           y3="3.51882"
                           yFract="0.78455426"
                           z3="7.74734"
                           zFract="0.34936548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77422"
                           xFract="0.78141891"
                           y3="1.27475"
                           yFract="0.28421759"
                           z3="7.73763"
                           zFract="0.34892104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05729"
                           xFract="0.78038661"
                           y3="3.51752"
                           yFract="0.78426441"
                           z3="8.07581"
                           zFract="0.3574181"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57703"
                           xFract="0.40399598"
                           y3="2.58907"
                           yFract="0.57725769"
                           z3="11.5198"
                           zFract="0.52850826"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99133"
                           xFract="-0.09879592"
                           y3="2.61519"
                           yFract="0.58308139"
                           z3="11.34681"
                           zFract="0.52776929"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33543"
                           xFract="0.94527329"
                           y3="4.25778"
                           yFract="0.94931239"
                           z3="8.91467"
                           zFract="0.39204561"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.11124"
                           xFract="0.43295092"
                           y3="-0.22318"
                           yFract="-0.0497601"
                           z3="8.43144"
                           zFract="0.39181967"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58794"
                           xFract="0.54897343"
                           y3="1.30269"
                           yFract="0.29044708"
                           z3="11.5886"
                           zFract="0.53386906"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0093"
                           xFract="0.94470234"
                           y3="1.95449"
                           yFract="0.43577206"
                           z3="8.72127"
                           zFract="0.39060019"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.04119"
                           xFract="0.133792"
                           y3="0.60777"
                           yFract="0.13550808"
                           z3="5.30374"
                           zFract="0.24604976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32387"
                           xFract="0.13257545"
                           y3="2.85152"
                           yFract="0.6357734"
                           z3="5.54242"
                           zFract="0.24985493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62086"
                           xFract="0.63180084"
                           y3="0.61422"
                           yFract="0.13694617"
                           z3="5.53621"
                           zFract="0.24955618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90862"
                           xFract="0.63199621"
                           y3="2.8541"
                           yFract="0.63634864"
                           z3="5.70082"
                           zFract="0.24986078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19743"
                           xFract="0.28269853"
                           y3="1.27972"
                           yFract="0.2853257"
                           z3="7.58098"
                           zFract="0.34896212"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48343"
                           xFract="0.28260474"
                           y3="3.51914"
                           yFract="0.78462561"
                           z3="7.74871"
                           zFract="0.34941967"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77653"
                           xFract="0.78150566"
                           y3="1.27799"
                           yFract="0.28493998"
                           z3="7.73819"
                           zFract="0.34893537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0597"
                           xFract="0.78058043"
                           y3="3.51997"
                           yFract="0.78481066"
                           z3="8.07425"
                           zFract="0.35733351"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57519"
                           xFract="0.40344257"
                           y3="2.59085"
                           yFract="0.57765456"
                           z3="11.51839"
                           zFract="0.52844411"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98966"
                           xFract="-0.09801038"
                           y3="2.60521"
                           yFract="0.58085625"
                           z3="11.35157"
                           zFract="0.52801521"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33469"
                           xFract="0.94518354"
                           y3="4.2573"
                           yFract="0.94920537"
                           z3="8.91621"
                           zFract="0.39212115"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.11543"
                           xFract="0.43370322"
                           y3="-0.22266"
                           yFract="-0.04964416"
                           z3="8.43451"
                           zFract="0.39195146"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.5875"
                           xFract="0.54845411"
                           y3="1.3066"
                           yFract="0.29131885"
                           z3="11.59879"
                           zFract="0.53434426"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01069"
                           xFract="0.94489332"
                           y3="1.95519"
                           yFract="0.43592814"
                           z3="8.72474"
                           zFract="0.39075862"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.04165"
                           xFract="0.13390536"
                           y3="0.60755"
                           yFract="0.13545903"
                           z3="5.30382"
                           zFract="0.24605257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32436"
                           xFract="0.13266796"
                           y3="2.85154"
                           yFract="0.63577786"
                           z3="5.54259"
                           zFract="0.24986149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62129"
                           xFract="0.63178956"
                           y3="0.61507"
                           yFract="0.13713568"
                           z3="5.53641"
                           zFract="0.24956295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90916"
                           xFract="0.63200954"
                           y3="2.85492"
                           yFract="0.63653146"
                           z3="5.70095"
                           zFract="0.24986399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19804"
                           xFract="0.28288865"
                           y3="1.27907"
                           yFract="0.28518078"
                           z3="7.58217"
                           zFract="0.34901755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48454"
                           xFract="0.28280823"
                           y3="3.51924"
                           yFract="0.7846479"
                           z3="7.74915"
                           zFract="0.34943705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77728"
                           xFract="0.78153404"
                           y3="1.27904"
                           yFract="0.28517409"
                           z3="7.73837"
                           zFract="0.34893994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06048"
                           xFract="0.78064237"
                           y3="3.52077"
                           yFract="0.78498903"
                           z3="8.07374"
                           zFract="0.35730587"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5746"
                           xFract="0.4032652"
                           y3="2.59142"
                           yFract="0.57778164"
                           z3="11.51794"
                           zFract="0.52842364"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98912"
                           xFract="-0.09775605"
                           y3="2.60198"
                           yFract="0.58013609"
                           z3="11.35311"
                           zFract="0.52809477"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33445"
                           xFract="0.94515491"
                           y3="4.25714"
                           yFract="0.9491697"
                           z3="8.9167"
                           zFract="0.39214522"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.11678"
                           xFract="0.43394533"
                           y3="-0.22249"
                           yFract="-0.04960625"
                           z3="8.4355"
                           zFract="0.39199396"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58736"
                           xFract="0.54828711"
                           y3="1.30786"
                           yFract="0.29159978"
                           z3="11.60208"
                           zFract="0.53449768"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01114"
                           xFract="0.94495477"
                           y3="1.95542"
                           yFract="0.43597942"
                           z3="8.72586"
                           zFract="0.39080974"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.04229"
                           xFract="0.13388471"
                           y3="0.60885"
                           yFract="0.13574888"
                           z3="5.30365"
                           zFract="0.24604054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32502"
                           xFract="0.13276446"
                           y3="2.85182"
                           yFract="0.63584029"
                           z3="5.54331"
                           zFract="0.24989307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62234"
                           xFract="0.63196702"
                           y3="0.6153"
                           yFract="0.13718696"
                           z3="5.53675"
                           zFract="0.24957557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90996"
                           xFract="0.63220641"
                           y3="2.85454"
                           yFract="0.63644674"
                           z3="5.7014"
                           zFract="0.24988353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19869"
                           xFract="0.2829288"
                           y3="1.27984"
                           yFract="0.28535245"
                           z3="7.5831"
                           zFract="0.34905824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48486"
                           xFract="0.28290674"
                           y3="3.51891"
                           yFract="0.78457433"
                           z3="7.74955"
                           zFract="0.34945554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77768"
                           xFract="0.78155362"
                           y3="1.27956"
                           yFract="0.28529003"
                           z3="7.73818"
                           zFract="0.34892896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06123"
                           xFract="0.7808429"
                           y3="3.52027"
                           yFract="0.78487755"
                           z3="8.0727"
                           zFract="0.35725551"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57467"
                           xFract="0.40327762"
                           y3="2.59143"
                           yFract="0.57778387"
                           z3="11.51846"
                           zFract="0.52844794"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98888"
                           xFract="-0.09761919"
                           y3="2.60033"
                           yFract="0.57976821"
                           z3="11.3552"
                           zFract="0.52819677"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33481"
                           xFract="0.94519674"
                           y3="4.25739"
                           yFract="0.94922544"
                           z3="8.91626"
                           zFract="0.39212301"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.11758"
                           xFract="0.43412554"
                           y3="-0.22272"
                           yFract="-0.04965753"
                           z3="8.43619"
                           zFract="0.39202457"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58657"
                           xFract="0.5480633"
                           y3="1.3085"
                           yFract="0.29174247"
                           z3="11.60449"
                           zFract="0.53461252"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01186"
                           xFract="0.9450129"
                           y3="1.95615"
                           yFract="0.43614218"
                           z3="8.72622"
                           zFract="0.39082342"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.0431"
                           xFract="0.13386028"
                           y3="0.61048"
                           yFract="0.1361123"
                           z3="5.30344"
                           zFract="0.24602558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32585"
                           xFract="0.13288494"
                           y3="2.85218"
                           yFract="0.63592056"
                           z3="5.54422"
                           zFract="0.24993298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62368"
                           xFract="0.63219498"
                           y3="0.61558"
                           yFract="0.13724939"
                           z3="5.53719"
                           zFract="0.24959198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91098"
                           xFract="0.63245802"
                           y3="2.85405"
                           yFract="0.63633749"
                           z3="5.70197"
                           zFract="0.24990828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1995"
                           xFract="0.28297878"
                           y3="1.2808"
                           yFract="0.2855665"
                           z3="7.58427"
                           zFract="0.34910946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48526"
                           xFract="0.28302961"
                           y3="3.5185"
                           yFract="0.78448291"
                           z3="7.75006"
                           zFract="0.34947911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77817"
                           xFract="0.78157394"
                           y3="1.28023"
                           yFract="0.28543941"
                           z3="7.73794"
                           zFract="0.34891511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06217"
                           xFract="0.78109571"
                           y3="3.51963"
                           yFract="0.78473486"
                           z3="8.07138"
                           zFract="0.35719163"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57475"
                           xFract="0.40329309"
                           y3="2.59143"
                           yFract="0.57778387"
                           z3="11.51912"
                           zFract="0.52847883"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98856"
                           xFract="-0.09744894"
                           y3="2.59824"
                           yFract="0.57930223"
                           z3="11.35785"
                           zFract="0.52832613"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33527"
                           xFract="0.94525124"
                           y3="4.2577"
                           yFract="0.94929456"
                           z3="8.91571"
                           zFract="0.39209524"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1186"
                           xFract="0.43435383"
                           y3="-0.2230"
                           yFract="-0.04971996"
                           z3="8.43707"
                           zFract="0.39206358"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58558"
                           xFract="0.54778194"
                           y3="1.30931"
                           yFract="0.29192307"
                           z3="11.60754"
                           zFract="0.53475783"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01277"
                           xFract="0.94508443"
                           y3="1.95709"
                           yFract="0.43635176"
                           z3="8.72667"
                           zFract="0.39084044"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.04472"
                           xFract="0.13380919"
                           y3="0.61376"
                           yFract="0.13684361"
                           z3="5.30301"
                           zFract="0.24599515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3275"
                           xFract="0.13312397"
                           y3="2.8529"
                           yFract="0.63608109"
                           z3="5.54604"
                           zFract="0.25001283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62635"
                           xFract="0.63264786"
                           y3="0.61615"
                           yFract="0.13737648"
                           z3="5.53806"
                           zFract="0.24962435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91301"
                           xFract="0.63295932"
                           y3="2.85307"
                           yFract="0.63611899"
                           z3="5.70311"
                           zFract="0.24995781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20113"
                           xFract="0.28307844"
                           y3="1.28274"
                           yFract="0.28599904"
                           z3="7.58662"
                           zFract="0.34921232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48607"
                           xFract="0.28327839"
                           y3="3.51767"
                           yFract="0.78429786"
                           z3="7.75107"
                           zFract="0.34952578"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77917"
                           xFract="0.78161956"
                           y3="1.28156"
                           yFract="0.28573594"
                           z3="7.73746"
                           zFract="0.34888737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06406"
                           xFract="0.78160104"
                           y3="3.51837"
                           yFract="0.78445393"
                           z3="8.06873"
                           zFract="0.35706333"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57492"
                           xFract="0.40332373"
                           y3="2.59145"
                           yFract="0.57778833"
                           z3="11.52044"
                           zFract="0.52854055"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98794"
                           xFract="-0.09710456"
                           y3="2.59406"
                           yFract="0.57837026"
                           z3="11.36314"
                           zFract="0.52858432"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33618"
                           xFract="0.94535832"
                           y3="4.25832"
                           yFract="0.94943279"
                           z3="8.91459"
                           zFract="0.39203877"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12062"
                           xFract="0.43480766"
                           y3="-0.22357"
                           yFract="-0.04984705"
                           z3="8.43881"
                           zFract="0.39214075"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58359"
                           xFract="0.5472173"
                           y3="1.31093"
                           yFract="0.29228426"
                           z3="11.61365"
                           zFract="0.53504895"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01458"
                           xFract="0.94522778"
                           y3="1.95895"
                           yFract="0.43676646"
                           z3="8.72758"
                           zFract="0.39087502"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.04541"
                           xFract="0.13386151"
                           y3="0.61449"
                           yFract="0.13700637"
                           z3="5.30302"
                           zFract="0.24599241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32821"
                           xFract="0.13322458"
                           y3="2.85323"
                           yFract="0.63615466"
                           z3="5.54647"
                           zFract="0.2500305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62701"
                           xFract="0.63277657"
                           y3="0.61614"
                           yFract="0.13737425"
                           z3="5.53825"
                           zFract="0.24963142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91354"
                           xFract="0.63307067"
                           y3="2.85299"
                           yFract="0.63610115"
                           z3="5.70332"
                           zFract="0.24996632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2016"
                           xFract="0.2831471"
                           y3="1.28294"
                           yFract="0.28604363"
                           z3="7.58723"
                           zFract="0.34923939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48649"
                           xFract="0.28334182"
                           y3="3.51783"
                           yFract="0.78433353"
                           z3="7.75148"
                           zFract="0.34954363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77957"
                           xFract="0.78169245"
                           y3="1.2816"
                           yFract="0.28574486"
                           z3="7.73747"
                           zFract="0.34888662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06441"
                           xFract="0.78166871"
                           y3="3.51837"
                           yFract="0.78445393"
                           z3="8.06803"
                           zFract="0.35702932"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57493"
                           xFract="0.4032457"
                           y3="2.59217"
                           yFract="0.57794886"
                           z3="11.52098"
                           zFract="0.52856477"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98788"
                           xFract="-0.09700399"
                           y3="2.59305"
                           yFract="0.57814507"
                           z3="11.36475"
                           zFract="0.52866209"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33654"
                           xFract="0.94539571"
                           y3="4.25861"
                           yFract="0.94949745"
                           z3="8.91406"
                           zFract="0.39201226"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12122"
                           xFract="0.43494809"
                           y3="-0.22379"
                           yFract="-0.0498961"
                           z3="8.43901"
                           zFract="0.39214881"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58288"
                           xFract="0.54713223"
                           y3="1.31046"
                           yFract="0.29217947"
                           z3="11.61551"
                           zFract="0.53513948"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0151"
                           xFract="0.94527389"
                           y3="1.95944"
                           yFract="0.43687571"
                           z3="8.7278"
                           zFract="0.39088307"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.04657"
                           xFract="0.13395028"
                           y3="0.61571"
                           yFract="0.13727838"
                           z3="5.30305"
                           zFract="0.24598844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32937"
                           xFract="0.13338887"
                           y3="2.85377"
                           yFract="0.63627506"
                           z3="5.54719"
                           zFract="0.2500602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6281"
                           xFract="0.63299063"
                           y3="0.61611"
                           yFract="0.13736756"
                           z3="5.53857"
                           zFract="0.24964341"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91443"
                           xFract="0.63325828"
                           y3="2.85285"
                           yFract="0.63606994"
                           z3="5.70366"
                           zFract="0.24998001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20237"
                           xFract="0.2832582"
                           y3="1.28328"
                           yFract="0.28611943"
                           z3="7.58823"
                           zFract="0.34928375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48718"
                           xFract="0.28344634"
                           y3="3.51809"
                           yFract="0.7843915"
                           z3="7.75215"
                           zFract="0.3495728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78024"
                           xFract="0.78181531"
                           y3="1.28166"
                           yFract="0.28575824"
                           z3="7.73749"
                           zFract="0.34888553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06498"
                           xFract="0.78177779"
                           y3="3.51838"
                           yFract="0.78445616"
                           z3="8.06687"
                           zFract="0.35697296"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57496"
                           xFract="0.40311934"
                           y3="2.59336"
                           yFract="0.57821418"
                           z3="11.52187"
                           zFract="0.52860466"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98778"
                           xFract="-0.09683785"
                           y3="2.59138"
                           yFract="0.57777272"
                           z3="11.36741"
                           zFract="0.52879058"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33714"
                           xFract="0.94545839"
                           y3="4.25909"
                           yFract="0.94960447"
                           z3="8.91317"
                           zFract="0.39196776"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1222"
                           xFract="0.43517754"
                           y3="-0.22415"
                           yFract="-0.04997637"
                           z3="8.43933"
                           zFract="0.39216167"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58171"
                           xFract="0.54699156"
                           y3="1.30969"
                           yFract="0.29200779"
                           z3="11.61859"
                           zFract="0.53528937"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01595"
                           xFract="0.94534826"
                           y3="1.96025"
                           yFract="0.43705631"
                           z3="8.72817"
                           zFract="0.39089671"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.04747"
                           xFract="0.13409873"
                           y3="0.61594"
                           yFract="0.13732966"
                           z3="5.30327"
                           zFract="0.24599583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33032"
                           xFract="0.13352367"
                           y3="2.85421"
                           yFract="0.63637316"
                           z3="5.54738"
                           zFract="0.25006568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6285"
                           xFract="0.6330924"
                           y3="0.61589"
                           yFract="0.13731851"
                           z3="5.53862"
                           zFract="0.24964498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91484"
                           xFract="0.63330756"
                           y3="2.85312"
                           yFract="0.63613014"
                           z3="5.70366"
                           zFract="0.24997838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20279"
                           xFract="0.28337383"
                           y3="1.28297"
                           yFract="0.28605032"
                           z3="7.58867"
                           zFract="0.3493038"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48783"
                           xFract="0.28350092"
                           y3="3.51873"
                           yFract="0.78453419"
                           z3="7.75259"
                           zFract="0.3495906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7808"
                           xFract="0.78195912"
                           y3="1.28134"
                           yFract="0.28568689"
                           z3="7.73774"
                           zFract="0.34889624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06506"
                           xFract="0.78173884"
                           y3="3.51887"
                           yFract="0.78456541"
                           z3="8.06644"
                           zFract="0.35695164"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57487"
                           xFract="0.40312748"
                           y3="2.59313"
                           yFract="0.5781629"
                           z3="11.52268"
                           zFract="0.5286435"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98784"
                           xFract="-0.09675295"
                           y3="2.59072"
                           yFract="0.57762557"
                           z3="11.3689"
                           zFract="0.52886177"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33755"
                           xFract="0.94549768"
                           y3="4.25945"
                           yFract="0.94968474"
                           z3="8.91248"
                           zFract="0.39193344"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12277"
                           xFract="0.43531328"
                           y3="-0.22438"
                           yFract="-0.05002765"
                           z3="8.43912"
                           zFract="0.39215051"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58091"
                           xFract="0.54680913"
                           y3="1.30994"
                           yFract="0.29206353"
                           z3="11.62031"
                           zFract="0.53537235"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01639"
                           xFract="0.94539667"
                           y3="1.96058"
                           yFract="0.43712989"
                           z3="8.72832"
                           zFract="0.39090196"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.0502"
                           xFract="0.13455099"
                           y3="0.61662"
                           yFract="0.13748127"
                           z3="5.30392"
                           zFract="0.24601747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33317"
                           xFract="0.13393027"
                           y3="2.85551"
                           yFract="0.63666301"
                           z3="5.54796"
                           zFract="0.25008264"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62969"
                           xFract="0.63339687"
                           y3="0.61522"
                           yFract="0.13716913"
                           z3="5.53878"
                           zFract="0.24965021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91609"
                           xFract="0.63345926"
                           y3="2.85393"
                           yFract="0.63631073"
                           z3="5.70363"
                           zFract="0.249972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20406"
                           xFract="0.28372153"
                           y3="1.28205"
                           yFract="0.28584519"
                           z3="7.5900"
                           zFract="0.34936438"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48977"
                           xFract="0.28366163"
                           y3="3.52066"
                           yFract="0.7849645"
                           z3="7.75391"
                           zFract="0.34964402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78246"
                           xFract="0.78238778"
                           y3="1.28037"
                           yFract="0.28547062"
                           z3="7.73851"
                           zFract="0.34892937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06528"
                           xFract="0.781617"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="8.06512"
                           zFract="0.35688629"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57459"
                           xFract="0.40314776"
                           y3="2.59246"
                           yFract="0.57801352"
                           z3="11.52512"
                           zFract="0.52876047"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98805"
                           xFract="-0.09649245"
                           y3="2.58874"
                           yFract="0.57718411"
                           z3="11.3734"
                           zFract="0.52907664"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3388"
                           xFract="0.94561828"
                           y3="4.26054"
                           yFract="0.94992776"
                           z3="8.91041"
                           zFract="0.39183041"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12446"
                           xFract="0.43571775"
                           y3="-0.22508"
                           yFract="-0.05018372"
                           z3="8.43848"
                           zFract="0.39211663"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.5785"
                           xFract="0.54626324"
                           y3="1.31066"
                           yFract="0.29222407"
                           z3="11.62544"
                           zFract="0.53561998"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01771"
                           xFract="0.94553969"
                           y3="1.96159"
                           yFract="0.43735508"
                           z3="8.72879"
                           zFract="0.39091863"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05141"
                           xFract="0.1347516"
                           y3="0.61692"
                           yFract="0.13754816"
                           z3="5.30422"
                           zFract="0.24602762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33444"
                           xFract="0.13411028"
                           y3="2.8561"
                           yFract="0.63679456"
                           z3="5.54822"
                           zFract="0.25009024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63022"
                           xFract="0.63353265"
                           y3="0.61492"
                           yFract="0.13710224"
                           z3="5.53885"
                           zFract="0.24965248"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91665"
                           xFract="0.63352754"
                           y3="2.85429"
                           yFract="0.636391"
                           z3="5.70362"
                           zFract="0.24996932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20462"
                           xFract="0.28387533"
                           y3="1.28164"
                           yFract="0.28575378"
                           z3="7.59059"
                           zFract="0.34939127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49064"
                           xFract="0.2837332"
                           y3="3.52153"
                           yFract="0.78515848"
                           z3="7.75451"
                           zFract="0.34966834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7832"
                           xFract="0.78257971"
                           y3="1.27993"
                           yFract="0.28537252"
                           z3="7.73885"
                           zFract="0.348944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06538"
                           xFract="0.78156303"
                           y3="3.52101"
                           yFract="0.78504254"
                           z3="8.06453"
                           zFract="0.35685708"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57447"
                           xFract="0.40315788"
                           y3="2.59216"
                           yFract="0.57794663"
                           z3="11.5262"
                           zFract="0.52881224"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98814"
                           xFract="-0.0963762"
                           y3="2.58785"
                           yFract="0.57698568"
                           z3="11.3754"
                           zFract="0.52917217"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33935"
                           xFract="0.94567019"
                           y3="4.26103"
                           yFract="0.95003701"
                           z3="8.90949"
                           zFract="0.39178463"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12522"
                           xFract="0.43590022"
                           y3="-0.2254"
                           yFract="-0.05025507"
                           z3="8.43819"
                           zFract="0.3921013"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57743"
                           xFract="0.54601973"
                           y3="1.31099"
                           yFract="0.29229764"
                           z3="11.62773"
                           zFract="0.53573049"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01829"
                           xFract="0.94560184"
                           y3="1.96204"
                           yFract="0.43745541"
                           z3="8.7290"
                           zFract="0.3909261"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05225"
                           xFract="0.13495398"
                           y3="0.61656"
                           yFract="0.13746789"
                           z3="5.30452"
                           zFract="0.24603994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33544"
                           xFract="0.13427917"
                           y3="2.85632"
                           yFract="0.63684361"
                           z3="5.54812"
                           zFract="0.25008228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63049"
                           xFract="0.63359818"
                           y3="0.6148"
                           yFract="0.13707549"
                           z3="5.53869"
                           zFract="0.24964436"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91705"
                           xFract="0.63356156"
                           y3="2.85468"
                           yFract="0.63647795"
                           z3="5.70338"
                           zFract="0.24995619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20502"
                           xFract="0.2839249"
                           y3="1.28189"
                           yFract="0.28580952"
                           z3="7.5906"
                           zFract="0.34939017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49121"
                           xFract="0.28382008"
                           y3="3.52174"
                           yFract="0.7852053"
                           z3="7.75458"
                           zFract="0.34966965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78393"
                           xFract="0.7826853"
                           y3="1.28025"
                           yFract="0.28544387"
                           z3="7.73921"
                           zFract="0.34895834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06589"
                           xFract="0.78166718"
                           y3="3.52096"
                           yFract="0.78503139"
                           z3="8.06459"
                           zFract="0.35685853"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57444"
                           xFract="0.40313653"
                           y3="2.5923"
                           yFract="0.57797785"
                           z3="11.5275"
                           zFract="0.52887339"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98827"
                           xFract="-0.09632997"
                           y3="2.58766"
                           yFract="0.57694331"
                           z3="11.37608"
                           zFract="0.52920417"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33969"
                           xFract="0.94571704"
                           y3="4.2612"
                           yFract="0.95007491"
                           z3="8.90912"
                           zFract="0.39176592"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12561"
                           xFract="0.43598339"
                           y3="-0.22547"
                           yFract="-0.05027067"
                           z3="8.43807"
                           zFract="0.39209463"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57654"
                           xFract="0.54590431"
                           y3="1.31048"
                           yFract="0.29218393"
                           z3="11.62951"
                           zFract="0.53581784"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01869"
                           xFract="0.94564808"
                           y3="1.96232"
                           yFract="0.43751784"
                           z3="8.72893"
                           zFract="0.39092118"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05418"
                           xFract="0.13542151"
                           y3="0.61571"
                           yFract="0.13727838"
                           z3="5.30521"
                           zFract="0.24606833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33773"
                           xFract="0.13466636"
                           y3="2.85682"
                           yFract="0.63695509"
                           z3="5.54789"
                           zFract="0.25006399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63111"
                           xFract="0.63374914"
                           y3="0.61452"
                           yFract="0.13701306"
                           z3="5.53832"
                           zFract="0.24962559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91798"
                           xFract="0.63364251"
                           y3="2.85557"
                           yFract="0.63667639"
                           z3="5.70281"
                           zFract="0.24992515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20594"
                           xFract="0.28403723"
                           y3="1.28248"
                           yFract="0.28594107"
                           z3="7.59064"
                           zFract="0.34938842"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49251"
                           xFract="0.28401698"
                           y3="3.52223"
                           yFract="0.78531455"
                           z3="7.75474"
                           zFract="0.34967262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78563"
                           xFract="0.78293399"
                           y3="1.28097"
                           yFract="0.2856044"
                           z3="7.74004"
                           zFract="0.34899136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06704"
                           xFract="0.78190284"
                           y3="3.52084"
                           yFract="0.78500464"
                           z3="8.06471"
                           zFract="0.35686107"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57437"
                           xFract="0.40308857"
                           y3="2.59261"
                           yFract="0.57804696"
                           z3="11.53047"
                           zFract="0.52901311"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98857"
                           xFract="-0.09622532"
                           y3="2.58724"
                           yFract="0.57684967"
                           z3="11.37762"
                           zFract="0.52927662"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34046"
                           xFract="0.94582037"
                           y3="4.26161"
                           yFract="0.95016633"
                           z3="8.90829"
                           zFract="0.39172388"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12651"
                           xFract="0.43617738"
                           y3="-0.22565"
                           yFract="-0.05031081"
                           z3="8.43778"
                           zFract="0.39207866"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57448"
                           xFract="0.54563488"
                           y3="1.30932"
                           yFract="0.2919253"
                           z3="11.63358"
                           zFract="0.53601762"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01961"
                           xFract="0.94575597"
                           y3="1.96295"
                           yFract="0.4376583"
                           z3="8.72877"
                           zFract="0.39090993"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05459"
                           xFract="0.13552299"
                           y3="0.61551"
                           yFract="0.13723379"
                           z3="5.30534"
                           zFract="0.24607361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33827"
                           xFract="0.13476632"
                           y3="2.85686"
                           yFract="0.63696401"
                           z3="5.54779"
                           zFract="0.25005765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63134"
                           xFract="0.63379472"
                           y3="0.61451"
                           yFract="0.13701083"
                           z3="5.53824"
                           zFract="0.24962117"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91827"
                           xFract="0.63368303"
                           y3="2.85571"
                           yFract="0.6367076"
                           z3="5.70265"
                           zFract="0.24991653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20625"
                           xFract="0.28407162"
                           y3="1.28271"
                           yFract="0.28599235"
                           z3="7.59056"
                           zFract="0.34938337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49284"
                           xFract="0.28407856"
                           y3="3.52225"
                           yFract="0.78531901"
                           z3="7.75468"
                           zFract="0.34966881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78602"
                           xFract="0.78297607"
                           y3="1.28127"
                           yFract="0.28567129"
                           z3="7.74018"
                           zFract="0.34899634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06741"
                           xFract="0.78197992"
                           y3="3.52079"
                           yFract="0.78499349"
                           z3="8.0648"
                           zFract="0.35686432"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5744"
                           xFract="0.40314101"
                           y3="2.59219"
                           yFract="0.57795332"
                           z3="11.53143"
                           zFract="0.52905898"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98864"
                           xFract="-0.09621179"
                           y3="2.58724"
                           yFract="0.57684967"
                           z3="11.3779"
                           zFract="0.52928962"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34067"
                           xFract="0.94585319"
                           y3="4.26168"
                           yFract="0.95018193"
                           z3="8.90817"
                           zFract="0.3917175"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12675"
                           xFract="0.43622267"
                           y3="-0.22564"
                           yFract="-0.05030858"
                           z3="8.43774"
                           zFract="0.39207607"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57392"
                           xFract="0.54551551"
                           y3="1.30942"
                           yFract="0.2919476"
                           z3="11.63467"
                           zFract="0.53607046"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.01989"
                           xFract="0.94579456"
                           y3="1.96309"
                           yFract="0.43768952"
                           z3="8.72875"
                           zFract="0.39090795"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05581"
                           xFract="0.1358266"
                           y3="0.6149"
                           yFract="0.13709778"
                           z3="5.30572"
                           zFract="0.24608902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33987"
                           xFract="0.13506121"
                           y3="2.85699"
                           yFract="0.63699299"
                           z3="5.54747"
                           zFract="0.25003773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63206"
                           xFract="0.63393725"
                           y3="0.61448"
                           yFract="0.13700414"
                           z3="5.5380"
                           zFract="0.24960783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91914"
                           xFract="0.63380791"
                           y3="2.8561"
                           yFract="0.63679456"
                           z3="5.70217"
                           zFract="0.24989074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20718"
                           xFract="0.28417367"
                           y3="1.28341"
                           yFract="0.28614842"
                           z3="7.59034"
                           zFract="0.34936914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49381"
                           xFract="0.28425943"
                           y3="3.52231"
                           yFract="0.78533239"
                           z3="7.75452"
                           zFract="0.34965837"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78717"
                           xFract="0.78309955"
                           y3="1.28216"
                           yFract="0.28586972"
                           z3="7.74058"
                           zFract="0.34901039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06855"
                           xFract="0.78221809"
                           y3="3.52063"
                           yFract="0.78495782"
                           z3="8.06505"
                           zFract="0.35687309"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5745"
                           xFract="0.40329918"
                           y3="2.59094"
                           yFract="0.57767462"
                           z3="11.53431"
                           zFract="0.52919657"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98884"
                           xFract="-0.09616979"
                           y3="2.58721"
                           yFract="0.57684298"
                           z3="11.37873"
                           zFract="0.52932822"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34132"
                           xFract="0.94595553"
                           y3="4.26189"
                           yFract="0.95022876"
                           z3="8.9078"
                           zFract="0.39169783"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12745"
                           xFract="0.43635467"
                           y3="-0.22561"
                           yFract="-0.05030189"
                           z3="8.43762"
                           zFract="0.39206834"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57223"
                           xFract="0.54515546"
                           y3="1.30972"
                           yFract="0.29201448"
                           z3="11.63792"
                           zFract="0.53622807"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.02072"
                           xFract="0.94590726"
                           y3="1.96352"
                           yFract="0.43778539"
                           z3="8.72867"
                           zFract="0.39090106"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05628"
                           xFract="0.13594301"
                           y3="0.61467"
                           yFract="0.1370465"
                           z3="5.30587"
                           zFract="0.24609512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34048"
                           xFract="0.1351747"
                           y3="2.85703"
                           yFract="0.63700191"
                           z3="5.54735"
                           zFract="0.25003024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63233"
                           xFract="0.63399055"
                           y3="0.61447"
                           yFract="0.13700191"
                           z3="5.53792"
                           zFract="0.2496033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91947"
                           xFract="0.63385505"
                           y3="2.85625"
                           yFract="0.636828"
                           z3="5.70199"
                           zFract="0.24988105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20754"
                           xFract="0.28421328"
                           y3="1.28368"
                           yFract="0.28620862"
                           z3="7.59026"
                           zFract="0.34936388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49417"
                           xFract="0.28432569"
                           y3="3.52234"
                           yFract="0.78533908"
                           z3="7.75446"
                           zFract="0.34965445"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78761"
                           xFract="0.78314797"
                           y3="1.28249"
                           yFract="0.2859433"
                           z3="7.74073"
                           zFract="0.34901564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06897"
                           xFract="0.78230595"
                           y3="3.52057"
                           yFract="0.78494444"
                           z3="8.06515"
                           zFract="0.35687669"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57453"
                           xFract="0.40335829"
                           y3="2.59046"
                           yFract="0.5775676"
                           z3="11.5354"
                           zFract="0.52924868"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98891"
                           xFract="-0.09615515"
                           y3="2.5872"
                           yFract="0.57684075"
                           z3="11.37904"
                           zFract="0.52934265"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34156"
                           xFract="0.94599305"
                           y3="4.26197"
                           yFract="0.95024659"
                           z3="8.90767"
                           zFract="0.39169087"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12771"
                           xFract="0.43640271"
                           y3="-0.22559"
                           yFract="-0.05029743"
                           z3="8.43757"
                           zFract="0.3920652"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.5716"
                           xFract="0.54502034"
                           y3="1.30984"
                           yFract="0.29204124"
                           z3="11.63915"
                           zFract="0.53628768"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.02103"
                           xFract="0.94594942"
                           y3="1.96368"
                           yFract="0.43782106"
                           z3="8.72865"
                           zFract="0.39089896"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05653"
                           xFract="0.13599467"
                           y3="0.61464"
                           yFract="0.13703981"
                           z3="5.30593"
                           zFract="0.24609728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34092"
                           xFract="0.1352742"
                           y3="2.8569"
                           yFract="0.63697292"
                           z3="5.54714"
                           zFract="0.25001929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63286"
                           xFract="0.63407969"
                           y3="0.61459"
                           yFract="0.13702866"
                           z3="5.53793"
                           zFract="0.24960204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92002"
                           xFract="0.63397471"
                           y3="2.85613"
                           yFract="0.63680125"
                           z3="5.70183"
                           zFract="0.24987212"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20812"
                           xFract="0.28429432"
                           y3="1.28396"
                           yFract="0.28627105"
                           z3="7.59007"
                           zFract="0.34935278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49455"
                           xFract="0.28440915"
                           y3="3.52225"
                           yFract="0.78531901"
                           z3="7.75426"
                           zFract="0.34964407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78785"
                           xFract="0.78315327"
                           y3="1.28286"
                           yFract="0.28602579"
                           z3="7.74063"
                           zFract="0.34900962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06951"
                           xFract="0.78239924"
                           y3="3.52067"
                           yFract="0.78496673"
                           z3="8.06529"
                           zFract="0.35688157"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57469"
                           xFract="0.40340588"
                           y3="2.59031"
                           yFract="0.57753416"
                           z3="11.53671"
                           zFract="0.52931024"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98897"
                           xFract="-0.09615688"
                           y3="2.58732"
                           yFract="0.57686751"
                           z3="11.37923"
                           zFract="0.52935124"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34191"
                           xFract="0.94605294"
                           y3="4.26204"
                           yFract="0.9502622"
                           z3="8.90771"
                           zFract="0.39169163"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12804"
                           xFract="0.43645096"
                           y3="-0.22545"
                           yFract="-0.05026621"
                           z3="8.43755"
                           zFract="0.39206307"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57087"
                           xFract="0.54492252"
                           y3="1.30945"
                           yFract="0.29195428"
                           z3="11.64065"
                           zFract="0.53636117"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.02148"
                           xFract="0.94602643"
                           y3="1.96377"
                           yFract="0.43784113"
                           z3="8.72874"
                           zFract="0.39090175"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05729"
                           xFract="0.13615382"
                           y3="0.61453"
                           yFract="0.13701529"
                           z3="5.30613"
                           zFract="0.2461047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34225"
                           xFract="0.13557797"
                           y3="2.85648"
                           yFract="0.63687928"
                           z3="5.54652"
                           zFract="0.24998692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63445"
                           xFract="0.63434821"
                           y3="0.61494"
                           yFract="0.1371067"
                           z3="5.53797"
                           zFract="0.24959875"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92168"
                           xFract="0.63433784"
                           y3="2.85575"
                           yFract="0.63671652"
                           z3="5.70136"
                           zFract="0.2498458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20988"
                           xFract="0.28454017"
                           y3="1.28481"
                           yFract="0.28646056"
                           z3="7.5895"
                           zFract="0.34931941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49569"
                           xFract="0.28465732"
                           y3="3.5220"
                           yFract="0.78526327"
                           z3="7.75365"
                           zFract="0.34961244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78856"
                           xFract="0.78316726"
                           y3="1.28397"
                           yFract="0.28627328"
                           z3="7.74032"
                           zFract="0.3489911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07112"
                           xFract="0.78267607"
                           y3="3.52098"
                           yFract="0.78503585"
                           z3="8.0657"
                           zFract="0.35689574"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57515"
                           xFract="0.4035459"
                           y3="2.58985"
                           yFract="0.5774316"
                           z3="11.54066"
                           zFract="0.52949592"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98912"
                           xFract="-0.09616675"
                           y3="2.58767"
                           yFract="0.57694554"
                           z3="11.37978"
                           zFract="0.52937615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34295"
                           xFract="0.94623401"
                           y3="4.26222"
                           yFract="0.95030233"
                           z3="8.90783"
                           zFract="0.39169399"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.12902"
                           xFract="0.43659267"
                           y3="-0.22502"
                           yFract="-0.05017034"
                           z3="8.43748"
                           zFract="0.39205622"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56868"
                           xFract="0.54462686"
                           y3="1.3083"
                           yFract="0.29169788"
                           z3="11.64517"
                           zFract="0.53658252"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.02284"
                           xFract="0.94625826"
                           y3="1.96405"
                           yFract="0.43790356"
                           z3="8.72902"
                           zFract="0.39091056"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05882"
                           xFract="0.13647404"
                           y3="0.61431"
                           yFract="0.13696624"
                           z3="5.30651"
                           zFract="0.24611857"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3449"
                           xFract="0.13618248"
                           y3="2.85565"
                           yFract="0.63669422"
                           z3="5.54527"
                           zFract="0.24992172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63764"
                           xFract="0.63488719"
                           y3="0.61564"
                           yFract="0.13726277"
                           z3="5.53804"
                           zFract="0.24959168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92498"
                           xFract="0.63506023"
                           y3="2.85499"
                           yFract="0.63654707"
                           z3="5.70041"
                           zFract="0.24979276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21339"
                           xFract="0.28503106"
                           y3="1.2865"
                           yFract="0.28683736"
                           z3="7.58836"
                           zFract="0.34925271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49797"
                           xFract="0.28515364"
                           y3="3.5215"
                           yFract="0.78515179"
                           z3="7.75243"
                           zFract="0.34954917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78998"
                           xFract="0.78319523"
                           y3="1.28619"
                           yFract="0.28676825"
                           z3="7.73969"
                           zFract="0.34895359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07434"
                           xFract="0.78323084"
                           y3="3.52159"
                           yFract="0.78517186"
                           z3="8.06653"
                           zFract="0.35692456"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57609"
                           xFract="0.40383091"
                           y3="2.58892"
                           yFract="0.57722424"
                           z3="11.54856"
                           zFract="0.52986724"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98944"
                           xFract="-0.09618374"
                           y3="2.58838"
                           yFract="0.57710385"
                           z3="11.3809"
                           zFract="0.52942685"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34503"
                           xFract="0.94659615"
                           y3="4.26258"
                           yFract="0.9503826"
                           z3="8.90808"
                           zFract="0.39169917"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13097"
                           xFract="0.43687415"
                           y3="-0.22416"
                           yFract="-0.0499786"
                           z3="8.43733"
                           zFract="0.39204209"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56431"
                           xFract="0.54403856"
                           y3="1.30599"
                           yFract="0.29118284"
                           z3="11.6542"
                           zFract="0.53702475"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.02554"
                           xFract="0.94671694"
                           y3="1.96462"
                           yFract="0.43803064"
                           z3="8.72957"
                           zFract="0.39092775"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05912"
                           xFract="0.1365276"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.30648"
                           zFract="0.24611622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34533"
                           xFract="0.13629004"
                           y3="2.85543"
                           yFract="0.63664517"
                           z3="5.54499"
                           zFract="0.24990765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63843"
                           xFract="0.63502881"
                           y3="0.61574"
                           yFract="0.13728507"
                           z3="5.5381"
                           zFract="0.24959206"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92584"
                           xFract="0.63524871"
                           y3="2.85479"
                           yFract="0.63650248"
                           z3="5.70027"
                           zFract="0.24978401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21408"
                           xFract="0.28514669"
                           y3="1.28666"
                           yFract="0.28687304"
                           z3="7.58816"
                           zFract="0.34924102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49852"
                           xFract="0.28524553"
                           y3="3.52163"
                           yFract="0.78518078"
                           z3="7.75219"
                           zFract="0.34953605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79038"
                           xFract="0.78324257"
                           y3="1.28646"
                           yFract="0.28682845"
                           z3="7.73953"
                           zFract="0.34894444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07493"
                           xFract="0.78331048"
                           y3="3.5219"
                           yFract="0.78524097"
                           z3="8.06675"
                           zFract="0.35693271"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5762"
                           xFract="0.40394103"
                           y3="2.58812"
                           yFract="0.57704588"
                           z3="11.55046"
                           zFract="0.52995784"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98962"
                           xFract="-0.09617226"
                           y3="2.58859"
                           yFract="0.57715067"
                           z3="11.38114"
                           zFract="0.5294373"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34567"
                           xFract="0.946701"
                           y3="4.26275"
                           yFract="0.9504205"
                           z3="8.90819"
                           zFract="0.39170223"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13147"
                           xFract="0.4369386"
                           y3="-0.22387"
                           yFract="-0.04991394"
                           z3="8.43719"
                           zFract="0.39203356"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56335"
                           xFract="0.54386074"
                           y3="1.30592"
                           yFract="0.29116724"
                           z3="11.65631"
                           zFract="0.53712712"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.02624"
                           xFract="0.94684783"
                           y3="1.96466"
                           yFract="0.43803956"
                           z3="8.72969"
                           zFract="0.39093132"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05975"
                           xFract="0.1366394"
                           y3="0.61444"
                           yFract="0.13699522"
                           z3="5.30644"
                           zFract="0.24611237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34623"
                           xFract="0.13651513"
                           y3="2.85497"
                           yFract="0.63654261"
                           z3="5.5444"
                           zFract="0.249878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64008"
                           xFract="0.63532448"
                           y3="0.61595"
                           yFract="0.13733189"
                           z3="5.5382"
                           zFract="0.24959166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92763"
                           xFract="0.6356403"
                           y3="2.85438"
                           yFract="0.63641107"
                           z3="5.69997"
                           zFract="0.24976539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21552"
                           xFract="0.28538954"
                           y3="1.28698"
                           yFract="0.28694438"
                           z3="7.58773"
                           zFract="0.34921605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49969"
                           xFract="0.28544063"
                           y3="3.52191"
                           yFract="0.7852432"
                           z3="7.75168"
                           zFract="0.34950816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79121"
                           xFract="0.78333973"
                           y3="1.28703"
                           yFract="0.28695553"
                           z3="7.7392"
                           zFract="0.34892553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07614"
                           xFract="0.78347333"
                           y3="3.52254"
                           yFract="0.78538367"
                           z3="8.0672"
                           zFract="0.35694937"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57644"
                           xFract="0.40417179"
                           y3="2.58646"
                           yFract="0.57667576"
                           z3="11.55446"
                           zFract="0.53014852"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9900"
                           xFract="-0.09614655"
                           y3="2.58902"
                           yFract="0.57724654"
                           z3="11.38164"
                           zFract="0.52945906"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34702"
                           xFract="0.94692424"
                           y3="4.26309"
                           yFract="0.95049631"
                           z3="8.90841"
                           zFract="0.39170814"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1325"
                           xFract="0.43706998"
                           y3="-0.22326"
                           yFract="-0.04977793"
                           z3="8.43688"
                           zFract="0.39201495"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56133"
                           xFract="0.54348798"
                           y3="1.30576"
                           yFract="0.29113156"
                           z3="11.66073"
                           zFract="0.53734162"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0277"
                           xFract="0.94711898"
                           y3="1.96476"
                           yFract="0.43806186"
                           z3="8.72994"
                           zFract="0.39093873"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.05989"
                           xFract="0.13666425"
                           y3="0.61446"
                           yFract="0.13699968"
                           z3="5.30642"
                           zFract="0.24611099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34643"
                           xFract="0.1365649"
                           y3="2.85487"
                           yFract="0.63652032"
                           z3="5.54427"
                           zFract="0.24987146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64044"
                           xFract="0.63538964"
                           y3="0.61599"
                           yFract="0.13734081"
                           z3="5.53823"
                           zFract="0.24959197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92801"
                           xFract="0.63572376"
                           y3="2.85429"
                           yFract="0.636391"
                           z3="5.69991"
                           zFract="0.24976161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21582"
                           xFract="0.28543977"
                           y3="1.28705"
                           yFract="0.28695999"
                           z3="7.58764"
                           zFract="0.34921083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49994"
                           xFract="0.28548341"
                           y3="3.52196"
                           yFract="0.78525435"
                           z3="7.75157"
                           zFract="0.34950217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79139"
                           xFract="0.7833612"
                           y3="1.28715"
                           yFract="0.28698229"
                           z3="7.73913"
                           zFract="0.34892151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07641"
                           xFract="0.78350998"
                           y3="3.52268"
                           yFract="0.78541488"
                           z3="8.0673"
                           zFract="0.35695307"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57649"
                           xFract="0.40422144"
                           y3="2.5861"
                           yFract="0.5765955"
                           z3="11.55531"
                           zFract="0.53018906"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99008"
                           xFract="-0.09614219"
                           y3="2.58912"
                           yFract="0.57726884"
                           z3="11.38175"
                           zFract="0.52946385"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34731"
                           xFract="0.94697253"
                           y3="4.26316"
                           yFract="0.95051191"
                           z3="8.90845"
                           zFract="0.39170907"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13273"
                           xFract="0.43710001"
                           y3="-0.22313"
                           yFract="-0.04974895"
                           z3="8.43682"
                           zFract="0.39201124"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.5609"
                           xFract="0.54340818"
                           y3="1.30573"
                           yFract="0.29112488"
                           z3="11.66168"
                           zFract="0.5373877"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.02802"
                           xFract="0.94717863"
                           y3="1.96478"
                           yFract="0.43806632"
                           z3="8.72999"
                           zFract="0.39094013"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06021"
                           xFract="0.13671834"
                           y3="0.61453"
                           yFract="0.13701529"
                           z3="5.30624"
                           zFract="0.24610146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34662"
                           xFract="0.1366194"
                           y3="2.85471"
                           yFract="0.63648464"
                           z3="5.54411"
                           zFract="0.24986364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64107"
                           xFract="0.63552032"
                           y3="0.61591"
                           yFract="0.13732297"
                           z3="5.53828"
                           zFract="0.24959264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92879"
                           xFract="0.63588122"
                           y3="2.85423"
                           yFract="0.63637762"
                           z3="5.69995"
                           zFract="0.24976135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21613"
                           xFract="0.28551747"
                           y3="1.28689"
                           yFract="0.28692432"
                           z3="7.58758"
                           zFract="0.34920737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50046"
                           xFract="0.28552507"
                           y3="3.52249"
                           yFract="0.78537252"
                           z3="7.75142"
                           zFract="0.34949271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79198"
                           xFract="0.7834897"
                           y3="1.28702"
                           yFract="0.2869533"
                           z3="7.73907"
                           zFract="0.3489172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0767"
                           xFract="0.78352273"
                           y3="3.52307"
                           yFract="0.78550184"
                           z3="8.06752"
                           zFract="0.35696196"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57643"
                           xFract="0.40424427"
                           y3="2.58579"
                           yFract="0.57652638"
                           z3="11.55698"
                           zFract="0.53026849"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9904"
                           xFract="-0.09610254"
                           y3="2.58932"
                           yFract="0.57731343"
                           z3="11.38201"
                           zFract="0.52947485"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34814"
                           xFract="0.94710078"
                           y3="4.26345"
                           yFract="0.95057657"
                           z3="8.90858"
                           zFract="0.39171232"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13321"
                           xFract="0.43715172"
                           y3="-0.22276"
                           yFract="-0.04966645"
                           z3="8.43654"
                           zFract="0.39199604"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56014"
                           xFract="0.54333011"
                           y3="1.30511"
                           yFract="0.29098664"
                           z3="11.66367"
                           zFract="0.53748476"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.02872"
                           xFract="0.94731951"
                           y3="1.96473"
                           yFract="0.43805517"
                           z3="8.7300"
                           zFract="0.39093866"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06117"
                           xFract="0.1368795"
                           y3="0.61475"
                           yFract="0.13706434"
                           z3="5.30568"
                           zFract="0.24607192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34719"
                           xFract="0.13678402"
                           y3="2.85422"
                           yFract="0.63637539"
                           z3="5.54361"
                           zFract="0.24983923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64298"
                           xFract="0.63591735"
                           y3="0.61566"
                           yFract="0.13726723"
                           z3="5.53844"
                           zFract="0.24959509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93114"
                           xFract="0.63635554"
                           y3="2.85405"
                           yFract="0.63633749"
                           z3="5.70005"
                           zFract="0.24975958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21704"
                           xFract="0.28574893"
                           y3="1.28639"
                           yFract="0.28681284"
                           z3="7.58738"
                           zFract="0.34919615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50203"
                           xFract="0.28565312"
                           y3="3.52407"
                           yFract="0.7857248"
                           z3="7.75098"
                           zFract="0.3494648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79376"
                           xFract="0.78387714"
                           y3="1.28663"
                           yFract="0.28686635"
                           z3="7.73892"
                           zFract="0.34890564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07759"
                           xFract="0.78356374"
                           y3="3.52425"
                           yFract="0.78576493"
                           z3="8.0682"
                           zFract="0.35698948"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57623"
                           xFract="0.40430778"
                           y3="2.58487"
                           yFract="0.57632126"
                           z3="11.56197"
                           zFract="0.53050588"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99135"
                           xFract="-0.09598662"
                           y3="2.58993"
                           yFract="0.57744943"
                           z3="11.38278"
                           zFract="0.52950739"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35061"
                           xFract="0.94748279"
                           y3="4.26431"
                           yFract="0.95076832"
                           z3="8.90897"
                           zFract="0.39172215"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13466"
                           xFract="0.43730654"
                           y3="-0.22163"
                           yFract="-0.04941451"
                           z3="8.4357"
                           zFract="0.39195036"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55786"
                           xFract="0.5430959"
                           y3="1.30325"
                           yFract="0.29057194"
                           z3="11.66962"
                           zFract="0.53777498"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03083"
                           xFract="0.9477452"
                           y3="1.96457"
                           yFract="0.4380195"
                           z3="8.73001"
                           zFract="0.39093331"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06134"
                           xFract="0.13690792"
                           y3="0.61479"
                           yFract="0.13707326"
                           z3="5.30558"
                           zFract="0.24606665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3473"
                           xFract="0.13681528"
                           y3="2.85413"
                           yFract="0.63635533"
                           z3="5.54352"
                           zFract="0.24983482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64333"
                           xFract="0.63598945"
                           y3="0.61562"
                           yFract="0.13725831"
                           z3="5.53847"
                           zFract="0.24959557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93157"
                           xFract="0.636442"
                           y3="2.85402"
                           yFract="0.6363308"
                           z3="5.70007"
                           zFract="0.24975933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21721"
                           xFract="0.28579179"
                           y3="1.2863"
                           yFract="0.28679277"
                           z3="7.58735"
                           zFract="0.3491944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50232"
                           xFract="0.28567698"
                           y3="3.52436"
                           yFract="0.78578945"
                           z3="7.7509"
                           zFract="0.3494597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79409"
                           xFract="0.78394872"
                           y3="1.28656"
                           yFract="0.28685074"
                           z3="7.73889"
                           zFract="0.34890339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07775"
                           xFract="0.78357135"
                           y3="3.52446"
                           yFract="0.78581175"
                           z3="8.06832"
                           zFract="0.35699433"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57619"
                           xFract="0.40431893"
                           y3="2.5847"
                           yFract="0.57628335"
                           z3="11.56288"
                           zFract="0.53054918"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99152"
                           xFract="-0.09596598"
                           y3="2.59004"
                           yFract="0.57747396"
                           z3="11.38292"
                           zFract="0.52951332"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35106"
                           xFract="0.94755313"
                           y3="4.26446"
                           yFract="0.95080176"
                           z3="8.90904"
                           zFract="0.3917239"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13492"
                           xFract="0.4373346"
                           y3="-0.22143"
                           yFract="-0.04936992"
                           z3="8.43555"
                           zFract="0.3919422"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55745"
                           xFract="0.5430544"
                           y3="1.30291"
                           yFract="0.29049613"
                           z3="11.67071"
                           zFract="0.53782813"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03122"
                           xFract="0.94782282"
                           y3="1.96455"
                           yFract="0.43801504"
                           z3="8.73001"
                           zFract="0.39093222"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06177"
                           xFract="0.13700105"
                           y3="0.6147"
                           yFract="0.13705319"
                           z3="5.30531"
                           zFract="0.24605283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3474"
                           xFract="0.13683572"
                           y3="2.85412"
                           yFract="0.6363531"
                           z3="5.54374"
                           zFract="0.24984492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64349"
                           xFract="0.63604704"
                           y3="0.61538"
                           yFract="0.1372048"
                           z3="5.53846"
                           zFract="0.24959503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93165"
                           xFract="0.63643081"
                           y3="2.85426"
                           yFract="0.63638431"
                           z3="5.70034"
                           zFract="0.24977143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21714"
                           xFract="0.28577271"
                           y3="1.28635"
                           yFract="0.28680392"
                           z3="7.58732"
                           zFract="0.3491931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50255"
                           xFract="0.28567702"
                           y3="3.52476"
                           yFract="0.78587864"
                           z3="7.75068"
                           zFract="0.349448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7948"
                           xFract="0.78411486"
                           y3="1.2863"
                           yFract="0.28679277"
                           z3="7.73906"
                           zFract="0.34890979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07801"
                           xFract="0.78362828"
                           y3="3.5244"
                           yFract="0.78579837"
                           z3="8.0685"
                           zFract="0.35700216"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57612"
                           xFract="0.40438314"
                           y3="2.5840"
                           yFract="0.57612728"
                           z3="11.56391"
                           zFract="0.53059912"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99169"
                           xFract="-0.09594977"
                           y3="2.59019"
                           yFract="0.5775074"
                           z3="11.38338"
                           zFract="0.52953427"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35182"
                           xFract="0.94766896"
                           y3="4.26474"
                           yFract="0.95086419"
                           z3="8.90921"
                           zFract="0.39172925"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13523"
                           xFract="0.43736121"
                           y3="-0.22113"
                           yFract="-0.04930303"
                           z3="8.43547"
                           zFract="0.39193703"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.5572"
                           xFract="0.54300939"
                           y3="1.30288"
                           yFract="0.29048944"
                           z3="11.67204"
                           zFract="0.53789161"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0317"
                           xFract="0.9479134"
                           y3="1.96457"
                           yFract="0.4380195"
                           z3="8.72978"
                           zFract="0.39091996"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06229"
                           xFract="0.1371138"
                           y3="0.61459"
                           yFract="0.13702866"
                           z3="5.30498"
                           zFract="0.24603595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34752"
                           xFract="0.13686003"
                           y3="2.85411"
                           yFract="0.63635087"
                           z3="5.5440"
                           zFract="0.24985685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64368"
                           xFract="0.63611598"
                           y3="0.61509"
                           yFract="0.13714014"
                           z3="5.53846"
                           zFract="0.24959497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93175"
                           xFract="0.63641905"
                           y3="2.85454"
                           yFract="0.63644674"
                           z3="5.70065"
                           zFract="0.24978529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21705"
                           xFract="0.28574975"
                           y3="1.2864"
                           yFract="0.28681507"
                           z3="7.5873"
                           zFract="0.34919233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50282"
                           xFract="0.28567591"
                           y3="3.52524"
                           yFract="0.78598566"
                           z3="7.75042"
                           zFract="0.34943416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79566"
                           xFract="0.78431555"
                           y3="1.28599"
                           yFract="0.28672366"
                           z3="7.73927"
                           zFract="0.34891773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07832"
                           xFract="0.78369598"
                           y3="3.52433"
                           yFract="0.78578277"
                           z3="8.06871"
                           zFract="0.35701129"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57604"
                           xFract="0.40446097"
                           y3="2.58316"
                           yFract="0.57594"
                           z3="11.56513"
                           zFract="0.53065827"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99188"
                           xFract="-0.09593192"
                           y3="2.59036"
                           yFract="0.57754531"
                           z3="11.38391"
                           zFract="0.52955843"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35271"
                           xFract="0.94780326"
                           y3="4.26508"
                           yFract="0.95094"
                           z3="8.9094"
                           zFract="0.39173507"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13559"
                           xFract="0.43739082"
                           y3="-0.22077"
                           yFract="-0.04922276"
                           z3="8.43537"
                           zFract="0.39193068"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55692"
                           xFract="0.5429597"
                           y3="1.30284"
                           yFract="0.29048052"
                           z3="11.67363"
                           zFract="0.53796745"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03228"
                           xFract="0.94802331"
                           y3="1.96459"
                           yFract="0.43802395"
                           z3="8.72951"
                           zFract="0.39090552"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06276"
                           xFract="0.13721799"
                           y3="0.61447"
                           yFract="0.13700191"
                           z3="5.30468"
                           zFract="0.24602065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34762"
                           xFract="0.13687715"
                           y3="2.85413"
                           yFract="0.63635533"
                           z3="5.54436"
                           zFract="0.24987351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64369"
                           xFract="0.63614346"
                           y3="0.61486"
                           yFract="0.13708886"
                           z3="5.53847"
                           zFract="0.2495958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93155"
                           xFract="0.63635039"
                           y3="2.85481"
                           yFract="0.63650694"
                           z3="5.70099"
                           zFract="0.24980145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21706"
                           xFract="0.28573503"
                           y3="1.28655"
                           yFract="0.28684851"
                           z3="7.58723"
                           zFract="0.34918875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50299"
                           xFract="0.28568212"
                           y3="3.52548"
                           yFract="0.78603917"
                           z3="7.75021"
                           zFract="0.34942337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79627"
                           xFract="0.78445902"
                           y3="1.28576"
                           yFract="0.28667237"
                           z3="7.73945"
                           zFract="0.34892484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07864"
                           xFract="0.78377229"
                           y3="3.5242"
                           yFract="0.78575378"
                           z3="8.06889"
                           zFract="0.35701907"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57598"
                           xFract="0.40445714"
                           y3="2.58309"
                           yFract="0.57592439"
                           z3="11.56589"
                           zFract="0.5306944"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9919"
                           xFract="-0.09593916"
                           y3="2.59046"
                           yFract="0.5775676"
                           z3="11.3846"
                           zFract="0.52959073"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35343"
                           xFract="0.94791581"
                           y3="4.26532"
                           yFract="0.95099351"
                           z3="8.90961"
                           zFract="0.3917425"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13587"
                           xFract="0.43741608"
                           y3="-0.22051"
                           yFract="-0.04916479"
                           z3="8.43539"
                           zFract="0.39193038"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55687"
                           xFract="0.54302223"
                           y3="1.30219"
                           yFract="0.2903356"
                           z3="11.67491"
                           zFract="0.53802903"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0327"
                           xFract="0.94809673"
                           y3="1.96466"
                           yFract="0.43803956"
                           z3="8.72927"
                           zFract="0.39089288"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06324"
                           xFract="0.13732301"
                           y3="0.61436"
                           yFract="0.13697738"
                           z3="5.30437"
                           zFract="0.24600483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34773"
                           xFract="0.13689508"
                           y3="2.85416"
                           yFract="0.63636201"
                           z3="5.54472"
                           zFract="0.24989011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6437"
                           xFract="0.63617205"
                           y3="0.61462"
                           yFract="0.13703535"
                           z3="5.53848"
                           zFract="0.24959664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93135"
                           xFract="0.63628285"
                           y3="2.85507"
                           yFract="0.63656491"
                           z3="5.70133"
                           zFract="0.24981762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21707"
                           xFract="0.28571919"
                           y3="1.28671"
                           yFract="0.28688419"
                           z3="7.58717"
                           zFract="0.34918563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50316"
                           xFract="0.28568944"
                           y3="3.52571"
                           yFract="0.78609045"
                           z3="7.7500"
                           zFract="0.34941259"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79689"
                           xFract="0.78460443"
                           y3="1.28553"
                           yFract="0.28662109"
                           z3="7.73962"
                           zFract="0.34893145"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07897"
                           xFract="0.78385052"
                           y3="3.52407"
                           yFract="0.7857248"
                           z3="8.06907"
                           zFract="0.35702682"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57593"
                           xFract="0.40445525"
                           y3="2.58302"
                           yFract="0.57590878"
                           z3="11.56665"
                           zFract="0.53073049"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99193"
                           xFract="-0.09594557"
                           y3="2.59057"
                           yFract="0.57759213"
                           z3="11.38529"
                           zFract="0.529623"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35415"
                           xFract="0.94802835"
                           y3="4.26556"
                           yFract="0.95104702"
                           z3="8.90983"
                           zFract="0.39175039"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13615"
                           xFract="0.43744134"
                           y3="-0.22025"
                           yFract="-0.04910682"
                           z3="8.43541"
                           zFract="0.39193008"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55683"
                           xFract="0.54308669"
                           y3="1.30154"
                           yFract="0.29019067"
                           z3="11.67619"
                           zFract="0.53809058"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03313"
                           xFract="0.94817098"
                           y3="1.96474"
                           yFract="0.4380574"
                           z3="8.72903"
                           zFract="0.39088019"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06341"
                           xFract="0.13735809"
                           y3="0.61434"
                           yFract="0.13697292"
                           z3="5.30422"
                           zFract="0.2459973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34777"
                           xFract="0.13689726"
                           y3="2.85421"
                           yFract="0.63637316"
                           z3="5.54497"
                           zFract="0.2499017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.63616296"
                           y3="0.61458"
                           yFract="0.13702643"
                           z3="5.53851"
                           zFract="0.24959832"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93104"
                           xFract="0.63621959"
                           y3="2.8551"
                           yFract="0.6365716"
                           z3="5.70157"
                           zFract="0.24982978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21738"
                           xFract="0.28576691"
                           y3="1.28682"
                           yFract="0.28690871"
                           z3="7.58709"
                           zFract="0.34918078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50332"
                           xFract="0.28573481"
                           y3="3.52558"
                           yFract="0.78606147"
                           z3="7.74997"
                           zFract="0.34941093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79695"
                           xFract="0.78461825"
                           y3="1.28551"
                           yFract="0.28661663"
                           z3="7.73963"
                           zFract="0.34893178"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0792"
                           xFract="0.78388943"
                           y3="3.52412"
                           yFract="0.78573594"
                           z3="8.06918"
                           zFract="0.35703126"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57588"
                           xFract="0.4044789"
                           y3="2.58272"
                           yFract="0.57584189"
                           z3="11.56698"
                           zFract="0.5307467"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99172"
                           xFract="-0.09598617"
                           y3="2.59057"
                           yFract="0.57759213"
                           z3="11.38594"
                           zFract="0.52965425"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35446"
                           xFract="0.94808495"
                           y3="4.26559"
                           yFract="0.95105371"
                           z3="8.9100"
                           zFract="0.39175746"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13632"
                           xFract="0.43746532"
                           y3="-0.22017"
                           yFract="-0.04908899"
                           z3="8.4355"
                           zFract="0.3919337"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55702"
                           xFract="0.54313786"
                           y3="1.30141"
                           yFract="0.29016169"
                           z3="11.67684"
                           zFract="0.5381209"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.0333"
                           xFract="0.94819496"
                           y3="1.96482"
                           yFract="0.43807524"
                           z3="8.72899"
                           zFract="0.39087768"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06394"
                           xFract="0.13746833"
                           y3="0.61427"
                           yFract="0.13695732"
                           z3="5.30376"
                           zFract="0.2459742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34789"
                           xFract="0.13690158"
                           y3="2.85438"
                           yFract="0.63641107"
                           z3="5.54573"
                           zFract="0.2499369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64345"
                           xFract="0.63614371"
                           y3="0.61444"
                           yFract="0.13699522"
                           z3="5.53862"
                           zFract="0.24960426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.63603893"
                           y3="2.85516"
                           yFract="0.63658497"
                           z3="5.70227"
                           zFract="0.24986528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2183"
                           xFract="0.28590479"
                           y3="1.28718"
                           yFract="0.28698898"
                           z3="7.58684"
                           zFract="0.34916573"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50381"
                           xFract="0.28587175"
                           y3="3.5252"
                           yFract="0.78597674"
                           z3="7.74987"
                           zFract="0.34940544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79711"
                           xFract="0.78465252"
                           y3="1.28548"
                           yFract="0.28660995"
                           z3="7.73963"
                           zFract="0.34893137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0799"
                           xFract="0.784007"
                           y3="3.52428"
                           yFract="0.78577162"
                           z3="8.06951"
                           zFract="0.35704453"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57575"
                           xFract="0.4045515"
                           y3="2.58184"
                           yFract="0.57564569"
                           z3="11.56795"
                           zFract="0.53079428"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99111"
                           xFract="-0.09610744"
                           y3="2.5906"
                           yFract="0.57759882"
                           z3="11.38788"
                           zFract="0.52974743"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3554"
                           xFract="0.94825668"
                           y3="4.26568"
                           yFract="0.95107377"
                           z3="8.91054"
                           zFract="0.39178006"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13684"
                           xFract="0.4375403"
                           y3="-0.21994"
                           yFract="-0.04903771"
                           z3="8.43575"
                           zFract="0.3919436"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55759"
                           xFract="0.54329248"
                           y3="1.30101"
                           yFract="0.29007251"
                           z3="11.67878"
                           zFract="0.53821139"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03383"
                           xFract="0.94826855"
                           y3="1.96508"
                           yFract="0.4381332"
                           z3="8.72888"
                           zFract="0.39087053"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.0650"
                           xFract="0.1376877"
                           y3="0.61414"
                           yFract="0.13692833"
                           z3="5.30283"
                           zFract="0.24592751"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34814"
                           xFract="0.13691437"
                           y3="2.8547"
                           yFract="0.63648241"
                           z3="5.54723"
                           zFract="0.25000637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64308"
                           xFract="0.63610105"
                           y3="0.61418"
                           yFract="0.13693725"
                           z3="5.53883"
                           zFract="0.24961567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92833"
                           xFract="0.63567345"
                           y3="2.8553"
                           yFract="0.63661619"
                           z3="5.70367"
                           zFract="0.24993628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22015"
                           xFract="0.2861847"
                           y3="1.28788"
                           yFract="0.28714505"
                           z3="7.58634"
                           zFract="0.34913565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50478"
                           xFract="0.28614257"
                           y3="3.52445"
                           yFract="0.78580952"
                           z3="7.74968"
                           zFract="0.34939493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79745"
                           xFract="0.78472602"
                           y3="1.28541"
                           yFract="0.28659434"
                           z3="7.73965"
                           zFract="0.34893145"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08131"
                           xFract="0.78424516"
                           y3="3.52459"
                           yFract="0.78584074"
                           z3="8.07018"
                           zFract="0.35707153"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5755"
                           xFract="0.40469975"
                           y3="2.58007"
                           yFract="0.57525105"
                           z3="11.56989"
                           zFract="0.53088942"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98988"
                           xFract="-0.09634967"
                           y3="2.59064"
                           yFract="0.57760773"
                           z3="11.39178"
                           zFract="0.5299348"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35727"
                           xFract="0.94859711"
                           y3="4.26587"
                           yFract="0.95111614"
                           z3="8.9116"
                           zFract="0.39182433"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13788"
                           xFract="0.43768917"
                           y3="-0.21947"
                           yFract="-0.04893292"
                           z3="8.43626"
                           zFract="0.39196386"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55874"
                           xFract="0.54360366"
                           y3="1.30021"
                           yFract="0.28989414"
                           z3="11.68266"
                           zFract="0.53839235"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03487"
                           xFract="0.94841297"
                           y3="1.96559"
                           yFract="0.43824691"
                           z3="8.72867"
                           zFract="0.39085677"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06439"
                           xFract="0.13756088"
                           y3="0.61422"
                           yFract="0.13694617"
                           z3="5.30336"
                           zFract="0.24595413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3480"
                           xFract="0.13690841"
                           y3="2.85451"
                           yFract="0.63644005"
                           z3="5.54637"
                           zFract="0.24996655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64329"
                           xFract="0.63612499"
                           y3="0.61433"
                           yFract="0.13697069"
                           z3="5.53871"
                           zFract="0.24960915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92937"
                           xFract="0.6358834"
                           y3="2.85522"
                           yFract="0.63659835"
                           z3="5.70287"
                           zFract="0.2498957"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21909"
                           xFract="0.2860242"
                           y3="1.28748"
                           yFract="0.28705586"
                           z3="7.58662"
                           zFract="0.34915258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50422"
                           xFract="0.28598655"
                           y3="3.52488"
                           yFract="0.78590539"
                           z3="7.74979"
                           zFract="0.34940102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79726"
                           xFract="0.78468485"
                           y3="1.28545"
                           yFract="0.28660326"
                           z3="7.73964"
                           zFract="0.34893146"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0805"
                           xFract="0.78410855"
                           y3="3.52441"
                           yFract="0.7858006"
                           z3="8.0698"
                           zFract="0.35705626"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57564"
                           xFract="0.40461464"
                           y3="2.58108"
                           yFract="0.57547624"
                           z3="11.56877"
                           zFract="0.53083453"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99059"
                           xFract="-0.09620908"
                           y3="2.59061"
                           yFract="0.57760105"
                           z3="11.38954"
                           zFract="0.52982718"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35619"
                           xFract="0.94840053"
                           y3="4.26576"
                           yFract="0.95109161"
                           z3="8.91099"
                           zFract="0.39179886"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13728"
                           xFract="0.43760316"
                           y3="-0.21974"
                           yFract="-0.04899312"
                           z3="8.43597"
                           zFract="0.39195237"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55808"
                           xFract="0.54342497"
                           y3="1.30067"
                           yFract="0.2899967"
                           z3="11.68044"
                           zFract="0.53828882"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03427"
                           xFract="0.94832918"
                           y3="1.9653"
                           yFract="0.43818226"
                           z3="8.72879"
                           zFract="0.39086465"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06441"
                           xFract="0.13755364"
                           y3="0.61432"
                           yFract="0.13696846"
                           z3="5.30333"
                           zFract="0.24595249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34795"
                           xFract="0.13688874"
                           y3="2.8546"
                           yFract="0.63646012"
                           z3="5.54652"
                           zFract="0.24997361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64329"
                           xFract="0.63612721"
                           y3="0.61431"
                           yFract="0.13696624"
                           z3="5.53872"
                           zFract="0.24960966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92916"
                           xFract="0.63585169"
                           y3="2.85514"
                           yFract="0.63658052"
                           z3="5.70301"
                           zFract="0.24990304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21938"
                           xFract="0.28608026"
                           y3="1.28748"
                           yFract="0.28705586"
                           z3="7.58659"
                           zFract="0.34915033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50447"
                           xFract="0.28604044"
                           y3="3.52483"
                           yFract="0.78589425"
                           z3="7.74991"
                           zFract="0.34940604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79733"
                           xFract="0.78469838"
                           y3="1.28545"
                           yFract="0.28660326"
                           z3="7.73964"
                           zFract="0.34893126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08069"
                           xFract="0.78412863"
                           y3="3.52456"
                           yFract="0.78583405"
                           z3="8.06993"
                           zFract="0.35706159"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57548"
                           xFract="0.40459482"
                           y3="2.58098"
                           yFract="0.57545395"
                           z3="11.56907"
                           zFract="0.5308493"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99036"
                           xFract="-0.09625132"
                           y3="2.59059"
                           yFract="0.57759659"
                           z3="11.39032"
                           zFract="0.52986466"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35648"
                           xFract="0.9484577"
                           y3="4.26575"
                           yFract="0.95108938"
                           z3="8.91117"
                           zFract="0.39180653"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13748"
                           xFract="0.43763516"
                           y3="-0.21968"
                           yFract="-0.04897974"
                           z3="8.43602"
                           zFract="0.39195405"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55836"
                           xFract="0.54352464"
                           y3="1.30026"
                           yFract="0.28990529"
                           z3="11.68114"
                           zFract="0.5383217"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03444"
                           xFract="0.94835538"
                           y3="1.96536"
                           yFract="0.43819563"
                           z3="8.72877"
                           zFract="0.39086311"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06446"
                           xFract="0.13753443"
                           y3="0.61458"
                           yFract="0.13702643"
                           z3="5.30324"
                           zFract="0.24594767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34782"
                           xFract="0.13683918"
                           y3="2.85482"
                           yFract="0.63650917"
                           z3="5.5469"
                           zFract="0.24999154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64328"
                           xFract="0.63613083"
                           y3="0.61426"
                           yFract="0.13695509"
                           z3="5.53874"
                           zFract="0.24961071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92864"
                           xFract="0.6357767"
                           y3="2.85491"
                           yFract="0.63652923"
                           z3="5.70338"
                           zFract="0.24992237"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22013"
                           xFract="0.28622193"
                           y3="1.28751"
                           yFract="0.28706255"
                           z3="7.58649"
                           zFract="0.3491434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50512"
                           xFract="0.28618276"
                           y3="3.52468"
                           yFract="0.7858608"
                           z3="7.75024"
                           zFract="0.34941997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79753"
                           xFract="0.78473705"
                           y3="1.28545"
                           yFract="0.28660326"
                           z3="7.73964"
                           zFract="0.34893068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08117"
                           xFract="0.78418144"
                           y3="3.52492"
                           yFract="0.78591431"
                           z3="8.07029"
                           zFract="0.35707657"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57506"
                           xFract="0.4045425"
                           y3="2.58072"
                           yFract="0.57539598"
                           z3="11.56984"
                           zFract="0.53088725"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98978"
                           xFract="-0.09635457"
                           y3="2.59051"
                           yFract="0.57757875"
                           z3="11.39234"
                           zFract="0.52996171"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35722"
                           xFract="0.94860632"
                           y3="4.2657"
                           yFract="0.95107823"
                           z3="8.91162"
                           zFract="0.3918257"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.1380"
                           xFract="0.43771903"
                           y3="-0.21953"
                           yFract="-0.04894629"
                           z3="8.43616"
                           zFract="0.3919589"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55908"
                           xFract="0.54378156"
                           y3="1.2992"
                           yFract="0.28966895"
                           z3="11.68295"
                           zFract="0.53840673"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03489"
                           xFract="0.94842239"
                           y3="1.96554"
                           yFract="0.43823577"
                           z3="8.72871"
                           zFract="0.39085869"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06425"
                           xFract="0.13746718"
                           y3="0.61482"
                           yFract="0.13707994"
                           z3="5.3034"
                           zFract="0.24595541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34764"
                           xFract="0.13679216"
                           y3="2.85493"
                           yFract="0.63653369"
                           z3="5.54685"
                           zFract="0.24998951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64335"
                           xFract="0.63614436"
                           y3="0.61426"
                           yFract="0.13695509"
                           z3="5.53868"
                           zFract="0.24960768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92864"
                           xFract="0.63579891"
                           y3="2.85471"
                           yFract="0.63648464"
                           z3="5.70335"
                           zFract="0.24992129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22033"
                           xFract="0.28627281"
                           y3="1.2874"
                           yFract="0.28703803"
                           z3="7.58655"
                           zFract="0.34914584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50542"
                           xFract="0.28623076"
                           y3="3.52477"
                           yFract="0.78588087"
                           z3="7.75059"
                           zFract="0.34943546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79773"
                           xFract="0.78477571"
                           y3="1.28545"
                           yFract="0.28660326"
                           z3="7.73968"
                           zFract="0.34893199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08131"
                           xFract="0.78418963"
                           y3="3.52509"
                           yFract="0.78595222"
                           z3="8.07048"
                           zFract="0.35708484"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57475"
                           xFract="0.40454254"
                           y3="2.58018"
                           yFract="0.57527558"
                           z3="11.57024"
                           zFract="0.53090791"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98953"
                           xFract="-0.09640512"
                           y3="2.59053"
                           yFract="0.57758321"
                           z3="11.39335"
                           zFract="0.53001001"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3575"
                           xFract="0.94866934"
                           y3="4.26562"
                           yFract="0.9510604"
                           z3="8.91179"
                           zFract="0.39183304"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13826"
                           xFract="0.43776485"
                           y3="-0.21949"
                           yFract="-0.04893738"
                           z3="8.43621"
                           zFract="0.39196044"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55951"
                           xFract="0.54388246"
                           y3="1.29904"
                           yFract="0.28963328"
                           z3="11.68375"
                           zFract="0.53844348"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03509"
                           xFract="0.94845661"
                           y3="1.96558"
                           yFract="0.43824468"
                           z3="8.72869"
                           zFract="0.3908571"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06369"
                           xFract="0.1372845"
                           y3="0.61549"
                           yFract="0.13722933"
                           z3="5.30383"
                           zFract="0.24597619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34716"
                           xFract="0.13666605"
                           y3="2.85523"
                           yFract="0.63660058"
                           z3="5.54673"
                           zFract="0.24998474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64353"
                           xFract="0.63617694"
                           y3="0.61428"
                           yFract="0.13695955"
                           z3="5.53853"
                           zFract="0.24960006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92864"
                           xFract="0.63585889"
                           y3="2.85417"
                           yFract="0.63636424"
                           z3="5.70329"
                           zFract="0.24991936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22087"
                           xFract="0.28641164"
                           y3="1.28709"
                           yFract="0.28696891"
                           z3="7.58673"
                           zFract="0.34915328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50621"
                           xFract="0.28635795"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.75152"
                           zFract="0.34947664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79827"
                           xFract="0.78488011"
                           y3="1.28545"
                           yFract="0.28660326"
                           z3="7.7398"
                           zFract="0.34893609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0817"
                           xFract="0.78421838"
                           y3="3.52551"
                           yFract="0.78604586"
                           z3="8.0710"
                           zFract="0.35710754"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57392"
                           xFract="0.404542"
                           y3="2.57874"
                           yFract="0.57495452"
                           z3="11.57129"
                           zFract="0.53096221"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98886"
                           xFract="-0.0965402"
                           y3="2.59058"
                           yFract="0.57759436"
                           z3="11.39604"
                           zFract="0.5301387"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35823"
                           xFract="0.94883379"
                           y3="4.26541"
                           yFract="0.95101357"
                           z3="8.91226"
                           zFract="0.39185344"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13894"
                           xFract="0.43788299"
                           y3="-0.21937"
                           yFract="-0.04891062"
                           z3="8.43632"
                           zFract="0.39196347"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56063"
                           xFract="0.54414786"
                           y3="1.2986"
                           yFract="0.28953517"
                           z3="11.68588"
                           zFract="0.53854141"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03561"
                           xFract="0.94854493"
                           y3="1.96569"
                           yFract="0.43826921"
                           z3="8.72862"
                           zFract="0.39085211"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="1.06337"
                           xFract="0.13719487"
                           y3="0.61574"
                           yFract="0.13728507"
                           z3="5.30414"
                           zFract="0.24599131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34693"
                           xFract="0.13660603"
                           y3="2.85537"
                           yFract="0.6366318"
                           z3="5.54655"
                           zFract="0.24997668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64357"
                           xFract="0.63618134"
                           y3="0.61431"
                           yFract="0.13696624"
                           z3="5.53844"
                           zFract="0.24959565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9288"
                           xFract="0.63590981"
                           y3="2.85399"
                           yFract="0.63632411"
                           z3="5.70312"
                           zFract="0.24991118"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22099"
                           xFract="0.28644372"
                           y3="1.28701"
                           yFract="0.28695107"
                           z3="7.58687"
                           zFract="0.34915967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5065"
                           xFract="0.28639847"
                           y3="3.52514"
                           yFract="0.78596336"
                           z3="7.75203"
                           zFract="0.34949962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79862"
                           xFract="0.78494444"
                           y3="1.28548"
                           yFract="0.28660995"
                           z3="7.73995"
                           zFract="0.3489421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08192"
                           xFract="0.78425425"
                           y3="3.52557"
                           yFract="0.78605924"
                           z3="8.0712"
                           zFract="0.35711623"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57348"
                           xFract="0.40447027"
                           y3="2.57862"
                           yFract="0.57492776"
                           z3="11.57184"
                           zFract="0.53098962"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9885"
                           xFract="-0.09661202"
                           y3="2.5906"
                           yFract="0.57759882"
                           z3="11.39728"
                           zFract="0.53019817"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35849"
                           xFract="0.94889849"
                           y3="4.26528"
                           yFract="0.95098459"
                           z3="8.91247"
                           zFract="0.39186281"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.13927"
                           xFract="0.43794124"
                           y3="-0.21932"
                           yFract="-0.04889947"
                           z3="8.43646"
                           zFract="0.39196903"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56121"
                           xFract="0.54434329"
                           y3="1.29785"
                           yFract="0.28936795"
                           z3="11.68696"
                           zFract="0.53859191"/>
                     <atom elementType="H"
                           id="a22"
                           x3="6.03586"
                           xFract="0.94859215"
                           y3="1.9657"
                           yFract="0.43827144"
                           z3="8.7286"
                           zFract="0.39085043"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 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 a22" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl2Cu16">
                     <atomArray count="4 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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="22">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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">-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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="22">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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">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 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.86891171</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.84624371</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-36.86135571</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1223</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2956338E-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="1.06337"
                        xFract="0.13719487"
                        y3="0.61574"
                        yFract="0.13728507"
                        z3="5.30414"
                        zFract="0.24599131"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34693"
                        xFract="0.13660603"
                        y3="2.85537"
                        yFract="0.6366318"
                        z3="5.54655"
                        zFract="0.24997668"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64357"
                        xFract="0.63618134"
                        y3="0.61431"
                        yFract="0.13696624"
                        z3="5.53844"
                        zFract="0.24959565"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9288"
                        xFract="0.63590981"
                        y3="2.85399"
                        yFract="0.63632411"
                        z3="5.70312"
                        zFract="0.24991118"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22099"
                        xFract="0.28644372"
                        y3="1.28701"
                        yFract="0.28695107"
                        z3="7.58687"
                        zFract="0.34915967"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5065"
                        xFract="0.28639847"
                        y3="3.52514"
                        yFract="0.78596336"
                        z3="7.75203"
                        zFract="0.34949962"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79862"
                        xFract="0.78494444"
                        y3="1.28548"
                        yFract="0.28660995"
                        z3="7.73995"
                        zFract="0.3489421"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08192"
                        xFract="0.78425425"
                        y3="3.52557"
                        yFract="0.78605924"
                        z3="8.0712"
                        zFract="0.35711623"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.57348"
                        xFract="0.40447027"
                        y3="2.57862"
                        yFract="0.57492776"
                        z3="11.57184"
                        zFract="0.53098962"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="0.9885"
                        xFract="-0.09661202"
                        y3="2.5906"
                        yFract="0.57759882"
                        z3="11.39728"
                        zFract="0.53019817"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.35849"
                        xFract="0.94889849"
                        y3="4.26528"
                        yFract="0.95098459"
                        z3="8.91247"
                        zFract="0.39186281"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.13927"
                        xFract="0.43794124"
                        y3="-0.21932"
                        yFract="-0.04889947"
                        z3="8.43646"
                        zFract="0.39196903"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.56121"
                        xFract="0.54434329"
                        y3="1.29785"
                        yFract="0.28936795"
                        z3="11.68696"
                        zFract="0.53859191"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.03586"
                        xFract="0.94859215"
                        y3="1.9657"
                        yFract="0.43827144"
                        z3="8.7286"
                        zFract="0.39085043"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 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 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H4Cl2Cu16">
                  <atomArray count="4 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
