<?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">2025-08-21T12:25:14.000</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="1.05899059"
                        xFract="0.1371177"
                        y3="0.60881149"
                        yFract="0.13574029"
                        z3="5.40690641"
                        zFract="0.25086091"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3666629"
                        xFract="0.14002001"
                        y3="2.85898027"
                        yFract="0.63743674"
                        z3="5.49684534"
                        zFract="0.24757016"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64690742"
                        xFract="0.63601176"
                        y3="0.62164647"
                        yFract="0.13860197"
                        z3="5.54380984"
                        zFract="0.24982695"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92310422"
                        xFract="0.63416868"
                        y3="2.85975225"
                        yFract="0.63760886"
                        z3="5.65337462"
                        zFract="0.24757252"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24799064"
                        xFract="0.29441267"
                        y3="1.26225867"
                        yFract="0.28143253"
                        z3="7.61527093"
                        zFract="0.35046219"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51505326"
                        xFract="0.28730389"
                        y3="3.5318765"
                        yFract="0.78746533"
                        z3="7.73132297"
                        zFract="0.34848736"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78535868"
                        xFract="0.78501109"
                        y3="1.26179558"
                        yFract="0.28132928"
                        z3="7.77168931"
                        zFract="0.35051642"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10598293"
                        xFract="0.7880687"
                        y3="3.53311184"
                        yFract="0.78774076"
                        z3="7.80678326"
                        zFract="0.34456706"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.36984921"
                        xFract="0.41706159"
                        y3="2.11078251"
                        yFract="0.47061896"
                        z3="10.04389383"
                        zFract="0.4603165"/>
                  <atom elementType="I"
                        id="a18"
                        x3="6.05816378"
                        xFract="0.94908625"
                        y3="2.00007593"
                        yFract="0.44593588"
                        z3="9.98161251"
                        zFract="0.44980769"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.35816378"
                        xFract="0.93386469"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161246"
                        zFract="0.38075379"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HCu16I2">
                  <atomArray count="1 16 2" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1270.5449400000002</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="1.05899059"
                        xFract="0.1371177"
                        y3="0.60881149"
                        yFract="0.13574029"
                        z3="5.40690641"
                        zFract="0.25086091"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3666629"
                        xFract="0.14002001"
                        y3="2.85898027"
                        yFract="0.63743674"
                        z3="5.49684534"
                        zFract="0.24757016"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64690742"
                        xFract="0.63601176"
                        y3="0.62164647"
                        yFract="0.13860197"
                        z3="5.54380984"
                        zFract="0.24982695"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92310422"
                        xFract="0.63416868"
                        y3="2.85975225"
                        yFract="0.63760886"
                        z3="5.65337462"
                        zFract="0.24757252"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24799064"
                        xFract="0.29441267"
                        y3="1.26225867"
                        yFract="0.28143253"
                        z3="7.61527093"
                        zFract="0.35046219"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51505326"
                        xFract="0.28730389"
                        y3="3.5318765"
                        yFract="0.78746533"
                        z3="7.73132297"
                        zFract="0.34848736"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78535868"
                        xFract="0.78501109"
                        y3="1.26179558"
                        yFract="0.28132928"
                        z3="7.77168931"
                        zFract="0.35051642"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10598293"
                        xFract="0.7880687"
                        y3="3.53311184"
                        yFract="0.78774076"
                        z3="7.80678326"
                        zFract="0.34456706"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.36984921"
                        xFract="0.41706159"
                        y3="2.11078251"
                        yFract="0.47061896"
                        z3="10.04389383"
                        zFract="0.4603165"/>
                  <atom elementType="I"
                        id="a18"
                        x3="6.05816378"
                        xFract="0.94908625"
                        y3="2.00007593"
                        yFract="0.44593588"
                        z3="9.98161245"
                        zFract="0.44980769"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.35816378"
                        xFract="0.93386469"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161244"
                        zFract="0.38075379"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HCu16I2">
                  <atomArray count="1 16 2" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1270.5449400000002</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">191.0000</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 I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 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 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="5600">-13.7674 -11.7528 -9.2148 -8.3164 -6.9933 -5.8448 -5.5133 -5.2490 -5.2307 -5.1532 -5.1324 -5.1092 -5.1064 -4.9280 -4.8899 -4.7483 -4.7321 -4.7227 -4.7024 -4.6753 -4.6423 -4.5439 -4.4664 -4.3556 -4.2496 -4.0077 -3.9059 -3.7966 -3.7037 -3.6664 -3.6165 -3.6125 -3.6046 -3.5886 -3.5618 -3.5542 -3.4989 -3.4883 -3.4793 -3.4711 -3.4562 -3.4545 -3.4441 -3.4365 -3.4197 -3.2917 -3.2459 -3.2456 -3.2297 -3.1228 -3.1017 -3.0931 -3.0458 -3.0004 -2.9614 -2.8391 -2.8133 -2.8056 -2.7447 -2.7346 -2.6522 -2.6387 -2.6300 -2.5823 -2.5161 -2.4949 -2.4856 -2.4252 -2.3781 -2.3418 -2.3319 -2.3255 -2.3194 -2.3024 -2.2874 -2.2769 -2.2694 -2.2607 -2.2394 -2.2329 -2.2172 -2.2134 -2.1779 -2.1627 -2.1416 -2.0324 -2.0290 -2.0271 -1.8480 -1.3122 -1.2355 -1.0811 -0.8719 -0.6914 -0.5837 -0.3653 0.0557 0.2457 0.4346 0.5662 0.7796 0.9829 1.0071 1.0625 1.5779 3.0349 3.3915 3.4928 3.7140 3.9811 4.0098 4.0869 4.2560 4.9607 5.0459 5.1698 5.3582 5.7699 6.0925 6.4270 6.5462 6.6321 7.0618 7.2159 7.6979 7.7645 7.9182 8.2498 8.3454 8.4429 8.7685 9.1563 9.2525 9.4832 9.8685 10.0729 10.2865 10.3943 10.5002 10.5622 10.6802 10.9093 11.1389 11.2825 11.3510 11.4213 11.7932 12.0928 12.1205 12.2829 12.5279 12.6391 12.7633 12.8136 12.8596 12.8823 13.0663 13.1627 13.5145 13.6583 13.7458 13.9575 14.1006 14.1939 14.2662 14.3705 14.6365 14.9647 15.0455 15.3524 15.4654 15.6705 15.9182 16.0417 16.1868 16.2336 16.4508 16.5823 16.6432 16.9203 17.0011 17.1068 17.2316 17.4557 17.5786 17.6408 17.7675 17.8572 17.9102 18.1146 18.2091 18.3149 18.4613 18.5622 18.6714 18.7519 18.7986 18.8273 18.9067 18.9715 19.1333 19.3283 19.3357 19.4258 19.7188 19.7871 19.8381 19.9232 20.0000 20.0795 20.1752 20.3253 20.4729 20.7457 20.8678 21.0521 21.1245 21.2494 21.2990 21.3602 21.4710 21.5725 21.6375 21.6712 -13.7546 -11.7487 -9.0652 -8.1904 -6.8951 -5.7787 -5.4303 -5.3578 -5.1897 -5.1697 -5.1032 -5.0870 -5.0569 -4.9454 -4.8434 -4.7237 -4.6890 -4.6852 -4.6710 -4.6324 -4.5795 -4.5107 -4.4203 -4.3189 -4.2308 -4.0221 -3.9213 -3.8444 -3.7700 -3.7089 -3.6485 -3.6231 -3.6099 -3.5823 -3.5738 -3.5606 -3.5407 -3.5132 -3.4903 -3.4635 -3.4504 -3.4390 -3.4278 -3.4021 -3.3934 -3.3529 -3.3413 -3.2455 -3.2027 -3.1979 -3.1722 -3.1378 -3.0914 -3.0665 -2.9805 -2.9240 -2.8590 -2.8443 -2.8073 -2.7356 -2.7113 -2.6791 -2.6448 -2.6309 -2.5679 -2.5535 -2.5282 -2.4920 -2.4748 -2.4586 -2.3865 -2.3762 -2.3584 -2.3536 -2.3377 -2.3305 -2.2884 -2.2832 -2.2786 -2.2678 -2.2542 -2.2391 -2.2165 -2.2004 -2.1811 -2.1283 -2.1199 -2.0886 -1.8430 -1.5532 -1.2890 -1.1765 -1.0392 -0.9361 -0.6960 -0.5467 -0.4503 0.0112 0.3408 0.4004 1.0235 1.4368 1.6957 1.7692 2.1240 3.2868 3.5400 3.7436 3.8763 4.1456 4.2758 4.3939 4.5516 5.0744 5.1453 5.3485 5.4803 5.9468 6.3015 6.5060 6.6704 6.9151 7.1770 7.2440 7.6047 7.7866 8.0315 8.2820 8.4399 8.5910 9.0142 9.2070 9.2863 9.5260 9.5579 9.9486 10.0904 10.2834 10.3779 10.5285 10.8430 11.0340 11.1790 11.3502 11.4967 11.5476 11.6257 11.7433 12.0087 12.2255 12.3296 12.4565 12.6092 12.7784 12.7963 12.8653 13.0283 13.1470 13.3712 13.5275 13.7283 13.7993 13.9487 14.2114 14.3350 14.3473 14.4758 14.6069 14.9128 15.0123 15.1970 15.3049 15.4293 15.5642 15.8428 15.9926 16.1990 16.3477 16.5104 16.7126 16.7924 17.0964 17.1635 17.3092 17.5004 17.5692 17.7381 17.8424 17.9000 18.0678 18.1612 18.2803 18.4500 18.6381 18.7239 18.7613 18.8866 19.0289 19.2045 19.2619 19.3616 19.4902 19.5999 19.6824 19.7715 19.8099 19.8956 19.9716 20.0721 20.2346 20.3163 20.3729 20.4554 20.4769 20.5886 20.7169 20.8076 20.9159 21.0491 21.1384 21.3222 21.3822 21.4141 21.6233 -13.7541 -11.7463 -9.0670 -8.1948 -6.9000 -5.8015 -5.4527 -5.3168 -5.2031 -5.1745 -5.1204 -5.0794 -5.0622 -4.9115 -4.8479 -4.7135 -4.7022 -4.6873 -4.6658 -4.6368 -4.5758 -4.4996 -4.4269 -4.3232 -4.2304 -4.0495 -3.9104 -3.8278 -3.7615 -3.7041 -3.6611 -3.6265 -3.5984 -3.5906 -3.5859 -3.5461 -3.5213 -3.5049 -3.4852 -3.4726 -3.4510 -3.4422 -3.4262 -3.4101 -3.4028 -3.3528 -3.3402 -3.2529 -3.2093 -3.1994 -3.1719 -3.1299 -3.0705 -3.0420 -2.9975 -2.9577 -2.8488 -2.8432 -2.8015 -2.7274 -2.6991 -2.6703 -2.6521 -2.6388 -2.5826 -2.5472 -2.5066 -2.4937 -2.4718 -2.4553 -2.4017 -2.3821 -2.3625 -2.3519 -2.3456 -2.3253 -2.3062 -2.2811 -2.2764 -2.2727 -2.2584 -2.2425 -2.2190 -2.2008 -2.1557 -2.1245 -2.1130 -2.0887 -1.8957 -1.4492 -1.2992 -1.1811 -1.0239 -0.8272 -0.7786 -0.5468 -0.3984 -0.0799 0.2102 0.6945 0.7976 1.4056 1.6175 1.8216 2.2345 3.1887 3.5664 3.6912 3.9618 4.1597 4.2141 4.3555 4.5927 5.0419 5.1664 5.2639 5.5792 6.0028 6.2675 6.5524 6.7569 6.8077 7.1612 7.2557 7.5906 7.9109 8.0099 8.2766 8.3766 8.5322 8.9177 9.1946 9.3872 9.5038 9.6953 9.8447 10.1225 10.2391 10.3355 10.6056 10.9130 11.0568 11.1817 11.2840 11.4487 11.5358 11.6616 11.8070 11.8776 12.1821 12.2664 12.3668 12.5965 12.7547 12.8570 12.9322 13.0750 13.2372 13.3707 13.6048 13.6400 13.7438 13.9764 14.0548 14.2858 14.4195 14.5054 14.6735 14.9357 14.9971 15.2757 15.3625 15.4930 15.6689 15.7993 16.1299 16.2381 16.3725 16.5897 16.6278 16.7941 16.9488 17.0908 17.2020 17.5777 17.6069 17.6978 17.8272 17.9965 18.0773 18.2300 18.2863 18.3913 18.5860 18.7207 18.8154 18.8866 18.9884 19.1765 19.2631 19.3900 19.4763 19.5987 19.6275 19.6656 19.7761 19.9461 19.9879 20.0632 20.1626 20.2712 20.3252 20.4654 20.5284 20.6040 20.7424 20.8171 20.8958 20.9856 21.1931 21.3182 21.4283 21.4646 21.5975 -13.7255 -11.7400 -8.6320 -7.8425 -6.6535 -5.9002 -5.5928 -5.3415 -5.1901 -5.0785 -5.0271 -4.9591 -4.9337 -4.9171 -4.7286 -4.6532 -4.5992 -4.5824 -4.5505 -4.5269 -4.4317 -4.4045 -4.2921 -4.2158 -4.1711 -4.0661 -3.9941 -3.9565 -3.8985 -3.8247 -3.7588 -3.7382 -3.6963 -3.6778 -3.6249 -3.6018 -3.5831 -3.5436 -3.5011 -3.4916 -3.4798 -3.4475 -3.4348 -3.4116 -3.3781 -3.3711 -3.3303 -3.3215 -3.2991 -3.2841 -3.2616 -3.2438 -3.1082 -3.0893 -3.0637 -3.0425 -3.0157 -2.9536 -2.9099 -2.8882 -2.8634 -2.8165 -2.7951 -2.7622 -2.7305 -2.7124 -2.6924 -2.6618 -2.6039 -2.5885 -2.5545 -2.5329 -2.5087 -2.4953 -2.4874 -2.4648 -2.4338 -2.4090 -2.3914 -2.3674 -2.3218 -2.3000 -2.2837 -2.2662 -2.2572 -2.2104 -2.1875 -2.1503 -2.1063 -1.9691 -1.4239 -1.3513 -1.2444 -0.8861 -0.7455 -0.5631 -0.4286 -0.1107 0.1728 0.4781 1.3046 1.5865 1.9609 2.8229 2.8857 3.6867 4.1469 4.2104 4.4334 4.6893 4.7244 4.9584 5.3479 5.6052 5.6922 5.7718 6.1587 6.3978 6.6291 6.8628 6.9451 7.2469 7.4341 7.6788 7.8853 8.0199 8.1262 8.4610 8.6384 8.8493 8.9913 9.1334 9.2764 9.4087 9.5255 9.5753 9.6924 9.9441 10.1440 10.3043 10.3666 10.4902 10.7726 10.8999 10.9738 11.3826 11.5128 11.7398 11.8460 11.9454 12.1772 12.2776 12.4648 12.6248 12.7530 12.9357 13.0995 13.1385 13.4309 13.5048 13.6438 13.7272 13.8123 14.0879 14.2361 14.3634 14.4416 14.5198 14.7849 14.8832 14.9669 15.1815 15.2896 15.4661 15.5311 15.7520 15.8706 15.9850 16.0836 16.2968 16.4226 16.6158 16.7944 16.8634 17.1646 17.2839 17.3031 17.3867 17.5069 17.6643 17.7694 17.9098 17.9898 18.2227 18.2780 18.4799 18.5337 18.7693 18.8913 19.0285 19.0620 19.1765 19.2784 19.3697 19.4703 19.6697 19.7681 19.8467 19.8875 20.0958 20.1847 20.3034 20.4134 20.4565 20.5931 20.6905 20.7902 20.9319 20.9667 21.1361 21.1744 21.2596 21.4078 21.6306 -13.7239 -11.7320 -8.6410 -7.8608 -6.6744 -5.9380 -5.6657 -5.2956 -5.1730 -5.0826 -5.0639 -4.9521 -4.9347 -4.8198 -4.7440 -4.6468 -4.6000 -4.5855 -4.5439 -4.5365 -4.4318 -4.3731 -4.3219 -4.2380 -4.1727 -4.0871 -3.9651 -3.9272 -3.8746 -3.8300 -3.7603 -3.7283 -3.7052 -3.6758 -3.6251 -3.5950 -3.5830 -3.5548 -3.5008 -3.4887 -3.4815 -3.4461 -3.4097 -3.3950 -3.3853 -3.3803 -3.3370 -3.3169 -3.2975 -3.2764 -3.2538 -3.2086 -3.1302 -3.0845 -3.0703 -3.0389 -3.0075 -2.9876 -2.9238 -2.8861 -2.8544 -2.8062 -2.8036 -2.7765 -2.7216 -2.7041 -2.6825 -2.6770 -2.6246 -2.5735 -2.5439 -2.5281 -2.5092 -2.4965 -2.4847 -2.4726 -2.4422 -2.4069 -2.3933 -2.3731 -2.2990 -2.2847 -2.2769 -2.2690 -2.2599 -2.2152 -2.1877 -2.1585 -2.1259 -1.9115 -1.4478 -1.3188 -1.1772 -0.8491 -0.7678 -0.6221 -0.3269 -0.2214 0.1705 0.6103 1.0972 1.4524 2.2240 2.6860 2.9032 3.6316 4.0330 4.1999 4.5121 4.6003 4.7648 4.8881 5.3294 5.5602 5.7658 5.8578 6.2857 6.3866 6.5707 6.8933 7.0364 7.2425 7.3760 7.5772 7.7845 7.9717 8.3816 8.4523 8.5833 8.8439 8.9866 9.0794 9.2601 9.4176 9.5054 9.6532 9.7582 9.9333 10.0772 10.2258 10.3686 10.4967 10.7064 10.8451 11.0494 11.2882 11.4627 11.6602 11.9085 12.0936 12.2056 12.3027 12.5015 12.6842 12.7125 12.8389 13.0394 13.2793 13.3762 13.4950 13.6508 13.7163 13.7518 14.0903 14.2804 14.3840 14.5374 14.7495 14.8245 14.9256 15.0131 15.1371 15.2846 15.3485 15.5698 15.7015 15.9042 16.0907 16.1317 16.2280 16.6038 16.6842 16.8004 16.9865 17.0269 17.1778 17.3222 17.4503 17.5137 17.6925 17.7290 17.8332 18.0723 18.1519 18.3087 18.3721 18.6149 18.7209 18.9390 18.9802 19.0466 19.1698 19.3365 19.4066 19.5268 19.5789 19.6629 19.7739 19.8646 20.1286 20.1958 20.2649 20.3925 20.4394 20.6335 20.6934 20.7095 20.8386 20.9775 21.0610 21.2173 21.3282 21.4676 21.6380 -13.7017 -11.7335 -8.0169 -7.4179 -6.7941 -6.3118 -5.7467 -5.3105 -5.0574 -4.9715 -4.9587 -4.7986 -4.7769 -4.7648 -4.6244 -4.5831 -4.5449 -4.4928 -4.3827 -4.3521 -4.3200 -4.2790 -4.2131 -4.1496 -4.1024 -4.0698 -4.0506 -4.0355 -3.9942 -3.9549 -3.8699 -3.8648 -3.8451 -3.7927 -3.7408 -3.7321 -3.6899 -3.6707 -3.6414 -3.6118 -3.5178 -3.4980 -3.4565 -3.4487 -3.4277 -3.3613 -3.3031 -3.2943 -3.2868 -3.2829 -3.2335 -3.2209 -3.2170 -3.1685 -3.1419 -3.1181 -3.1096 -3.0776 -3.0391 -3.0317 -2.9967 -2.9806 -2.9380 -2.8665 -2.8400 -2.8091 -2.7973 -2.7903 -2.7571 -2.7412 -2.7128 -2.6672 -2.6638 -2.6580 -2.6035 -2.5976 -2.5330 -2.5052 -2.4891 -2.4487 -2.4419 -2.3686 -2.2810 -2.2700 -2.2579 -2.2366 -2.2142 -2.1765 -2.1457 -1.8559 -1.6365 -1.3193 -1.2038 -0.9256 -0.7742 -0.5735 -0.4598 -0.0933 0.4034 0.6074 1.3478 1.4276 2.1222 2.8433 3.5289 3.8671 4.6912 5.0645 5.1714 5.2256 5.5006 5.6850 5.8590 5.9506 6.0756 6.3795 6.5752 6.7340 6.9302 7.0280 7.1053 7.4171 7.7820 7.8747 7.9432 8.0635 8.1898 8.3650 8.5962 8.7485 8.9250 9.0611 9.1973 9.3152 9.5045 9.5113 9.6057 9.8077 10.0303 10.0814 10.3698 10.4835 10.5716 10.8248 10.9622 11.2023 11.2842 11.5265 11.6034 11.7771 11.8086 11.9202 12.0555 12.3509 12.4896 12.5769 12.7290 12.8234 13.0979 13.2224 13.3480 13.5093 13.8733 14.0904 14.1920 14.4194 14.5040 14.7646 14.8021 14.8875 14.9269 15.1643 15.3335 15.5022 15.5466 15.7030 15.8677 15.9714 16.1667 16.1923 16.3513 16.4024 16.5514 16.8088 16.8936 16.9686 17.0758 17.2594 17.3639 17.4902 17.6322 17.6804 17.7621 17.8460 18.0799 18.1763 18.4822 18.5288 18.6058 18.7098 18.7475 18.8970 19.0194 19.1425 19.2665 19.3337 19.3601 19.5236 19.6741 19.7267 19.8215 19.9030 20.0024 20.1038 20.2523 20.4059 20.4948 20.6536 20.7934 20.9623 21.0758 21.2026 21.2328 21.3675 -13.6993 -11.7207 -8.0523 -7.4443 -6.8065 -6.3583 -5.8068 -5.3650 -4.9916 -4.9660 -4.8878 -4.7877 -4.7706 -4.7151 -4.6191 -4.5794 -4.5433 -4.5042 -4.3895 -4.3668 -4.2951 -4.2890 -4.2345 -4.1692 -4.0970 -4.0741 -4.0560 -4.0272 -3.9800 -3.9424 -3.8698 -3.8438 -3.8139 -3.8023 -3.7482 -3.7313 -3.6874 -3.6619 -3.6437 -3.5757 -3.4912 -3.4684 -3.4587 -3.4421 -3.4077 -3.3543 -3.3289 -3.3042 -3.2865 -3.2770 -3.2618 -3.2269 -3.2131 -3.1965 -3.1350 -3.1293 -3.1004 -3.0570 -3.0477 -3.0251 -2.9947 -2.9756 -2.9590 -2.8660 -2.8372 -2.8269 -2.7990 -2.7906 -2.7663 -2.7442 -2.6844 -2.6815 -2.6607 -2.6342 -2.6154 -2.5939 -2.5292 -2.5118 -2.4933 -2.4600 -2.4268 -2.3790 -2.2747 -2.2655 -2.2596 -2.2502 -2.1949 -2.1712 -2.1530 -1.8654 -1.5491 -1.3624 -1.1957 -0.8558 -0.8253 -0.5787 -0.3677 -0.1160 0.2599 0.8007 1.1590 1.4283 2.1267 2.9636 3.3531 3.8425 4.7044 4.9705 5.1164 5.2971 5.4815 5.5954 5.8262 5.9711 6.1430 6.3545 6.6219 6.7230 6.9739 7.0221 7.1488 7.4141 7.6728 7.7892 7.8802 7.9805 8.2275 8.3768 8.5235 8.6876 9.0422 9.1191 9.2179 9.3164 9.4003 9.5449 9.6446 9.8470 9.9684 10.1866 10.3069 10.5761 10.6111 10.8101 11.0414 11.1817 11.3280 11.5072 11.5410 11.7509 11.8252 11.9667 12.2416 12.3284 12.4878 12.5249 12.7147 12.9107 13.0737 13.1755 13.2278 13.4972 13.9348 14.1568 14.2721 14.4437 14.6586 14.6873 14.7948 14.8671 14.9325 15.0958 15.3147 15.5154 15.6621 15.7922 15.9653 16.0492 16.1385 16.2101 16.3336 16.3834 16.6263 16.7542 16.7891 16.9722 17.0768 17.2496 17.3787 17.5037 17.6376 17.7135 17.8239 17.8731 18.0653 18.1501 18.4121 18.5051 18.6054 18.6928 18.9126 18.9492 19.0116 19.1556 19.2228 19.2813 19.4295 19.5364 19.5986 19.7033 19.8599 19.9713 20.0615 20.1654 20.2182 20.3129 20.4316 20.5799 20.7866 20.9352 21.0004 21.0265 21.1830 21.2685 -13.7513 -11.7504 -9.0675 -8.1957 -6.9004 -5.8036 -5.4517 -5.3156 -5.2043 -5.1688 -5.1334 -5.0723 -5.0639 -4.8968 -4.8675 -4.7128 -4.6965 -4.6824 -4.6698 -4.6369 -4.5772 -4.5029 -4.4303 -4.3205 -4.2332 -4.0485 -3.9197 -3.8351 -3.7613 -3.7035 -3.6619 -3.6235 -3.5966 -3.5900 -3.5779 -3.5590 -3.5227 -3.5008 -3.4883 -3.4614 -3.4562 -3.4375 -3.4201 -3.4094 -3.4013 -3.3512 -3.3442 -3.2515 -3.2190 -3.1998 -3.1568 -3.1280 -3.0904 -3.0524 -3.0071 -2.9281 -2.8479 -2.8417 -2.7943 -2.7287 -2.7076 -2.6826 -2.6480 -2.6311 -2.5885 -2.5526 -2.5086 -2.4882 -2.4794 -2.4270 -2.4098 -2.3718 -2.3610 -2.3516 -2.3438 -2.3237 -2.3102 -2.2811 -2.2743 -2.2693 -2.2457 -2.2354 -2.2153 -2.2005 -2.1685 -2.1274 -2.1076 -2.0885 -1.8870 -1.5447 -1.3023 -1.1086 -1.0769 -0.8599 -0.7074 -0.5578 -0.3164 -0.0785 0.1745 0.7429 0.7960 1.3797 1.6167 1.7544 2.2650 3.2203 3.5586 3.7182 3.8989 4.1085 4.2685 4.3646 4.5858 5.0745 5.1575 5.3011 5.4582 6.0081 6.3080 6.5753 6.7405 6.9140 7.0332 7.2655 7.6652 7.9206 7.9946 8.2676 8.3530 8.4957 8.9832 9.1532 9.4837 9.5576 9.6730 9.8788 10.0761 10.2081 10.2429 10.4310 10.7784 11.0239 11.3068 11.3787 11.4669 11.5631 11.7630 11.9200 11.9599 12.1701 12.2586 12.4122 12.5181 12.6352 12.7876 12.9095 13.0159 13.0856 13.2954 13.4410 13.6925 13.8673 14.0504 14.1315 14.2821 14.4300 14.5979 14.6594 14.8344 15.0182 15.1816 15.3778 15.5531 15.7637 15.8943 16.0754 16.2722 16.4017 16.5084 16.6247 16.7294 16.9437 17.0061 17.1691 17.4515 17.5848 17.7381 17.9060 18.0352 18.1766 18.3164 18.3996 18.5138 18.5792 18.6570 18.7994 19.0446 19.1213 19.2232 19.4066 19.4383 19.4726 19.5660 19.6660 19.6908 19.8235 19.8945 19.9394 20.0655 20.2190 20.2678 20.3251 20.4218 20.4817 20.5643 20.6309 20.7598 20.8607 20.9303 21.0803 21.1996 21.3375 21.4655 21.5472 -13.7284 -11.7467 -8.7766 -7.9588 -6.7266 -5.7165 -5.4954 -5.4360 -5.2619 -5.1729 -5.1225 -4.9608 -4.9240 -4.8972 -4.7990 -4.6774 -4.6081 -4.5989 -4.5868 -4.5555 -4.4723 -4.4305 -4.3510 -4.2430 -4.1979 -4.0678 -3.9889 -3.9078 -3.8423 -3.7662 -3.7417 -3.7223 -3.6581 -3.6405 -3.5959 -3.5764 -3.5374 -3.5238 -3.5037 -3.4746 -3.4645 -3.4411 -3.4248 -3.4121 -3.3809 -3.3561 -3.3490 -3.3116 -3.3026 -3.2845 -3.2401 -3.1944 -3.1142 -3.1027 -3.0237 -2.9980 -2.9736 -2.9112 -2.8985 -2.8433 -2.8123 -2.7612 -2.7262 -2.7112 -2.6781 -2.6649 -2.6535 -2.6198 -2.6005 -2.5902 -2.5133 -2.4844 -2.4527 -2.4419 -2.4287 -2.4194 -2.3938 -2.3656 -2.3292 -2.3129 -2.3043 -2.2974 -2.2888 -2.2420 -2.2069 -2.1969 -2.1852 -2.0722 -1.8941 -1.7708 -1.6081 -1.3935 -1.2927 -1.1723 -1.0241 -0.4502 -0.2267 0.2691 0.3409 0.6528 1.1213 1.5725 1.8591 2.1304 2.6937 3.5675 4.0297 4.1460 4.3582 4.4933 4.6998 4.8505 5.0959 5.3261 5.5193 5.7066 5.8037 6.3095 6.4179 6.7140 7.0007 7.1739 7.2937 7.5343 7.9233 8.0083 8.1045 8.3585 8.5523 8.7071 8.8369 8.9619 9.1401 9.2177 9.4423 9.6615 10.0100 10.1570 10.4611 10.5056 10.6843 10.8802 11.0353 11.2987 11.4059 11.5295 11.6531 11.7228 11.8140 11.9225 12.0119 12.2910 12.3906 12.4931 12.7167 12.8411 12.9509 13.1218 13.2878 13.4061 13.5239 13.7607 13.8733 13.9653 14.3196 14.4413 14.5910 14.6638 14.7699 14.8945 15.0837 15.3062 15.4466 15.4953 15.6138 15.8613 15.9256 16.0316 16.1094 16.4992 16.5608 16.6680 16.7979 16.8779 17.0316 17.1323 17.2987 17.4370 17.5480 17.6571 17.7231 17.9935 18.1132 18.3125 18.3932 18.5475 18.6671 18.9222 18.9720 19.1204 19.1504 19.2702 19.3920 19.4688 19.5827 19.6988 19.8521 19.9370 20.0737 20.1875 20.3618 20.4898 20.6657 20.7311 20.8128 20.9216 20.9949 21.0496 21.1692 21.2505 21.4358 21.4725 21.7175 21.7827 -13.7273 -11.7412 -8.7822 -7.9707 -6.7418 -5.7826 -5.4843 -5.4379 -5.2683 -5.1743 -5.0913 -4.9928 -4.9228 -4.8486 -4.7481 -4.6866 -4.6159 -4.6068 -4.5917 -4.5511 -4.4762 -4.4051 -4.3644 -4.2661 -4.1932 -4.0957 -3.9372 -3.9135 -3.8405 -3.7743 -3.7487 -3.6947 -3.6780 -3.6394 -3.5938 -3.5586 -3.5391 -3.5245 -3.5157 -3.4869 -3.4590 -3.4298 -3.4250 -3.4067 -3.3830 -3.3596 -3.3481 -3.3157 -3.2891 -3.2772 -3.2457 -3.1820 -3.1092 -3.0943 -3.0442 -3.0258 -2.9296 -2.9233 -2.8892 -2.8571 -2.8101 -2.7621 -2.7174 -2.7066 -2.6772 -2.6643 -2.6540 -2.6328 -2.6251 -2.5637 -2.5169 -2.4832 -2.4491 -2.4462 -2.4274 -2.4252 -2.3784 -2.3591 -2.3429 -2.3260 -2.3077 -2.2948 -2.2877 -2.2438 -2.2024 -2.1988 -2.1831 -2.0623 -1.8936 -1.7737 -1.6099 -1.3962 -1.2939 -1.1628 -0.9346 -0.4203 -0.1807 0.1609 0.3178 0.7675 1.1748 1.2767 1.8296 2.2843 2.7376 3.4242 3.9474 4.2234 4.3719 4.4982 4.6161 4.8326 5.0412 5.3603 5.5918 5.6887 5.8083 6.2074 6.4700 6.8166 7.0300 7.2187 7.3450 7.5091 7.7919 8.0066 8.2912 8.3571 8.4506 8.6295 8.8370 8.9820 9.0838 9.3141 9.4590 9.6818 9.8847 10.1260 10.3242 10.5290 10.6791 10.9532 11.1079 11.1890 11.4686 11.5182 11.6184 11.7842 11.9149 11.9387 12.1176 12.2369 12.3319 12.5457 12.7170 12.8194 12.9670 13.0718 13.2364 13.4342 13.5831 13.7475 13.8598 14.0714 14.3223 14.4006 14.4956 14.7152 14.8109 14.9246 15.1540 15.2019 15.4181 15.4601 15.5994 15.8237 15.9626 16.0485 16.2221 16.4051 16.6039 16.6857 16.7401 16.8879 17.0936 17.1718 17.3273 17.4747 17.5458 17.6364 17.7318 18.0623 18.1532 18.2810 18.3867 18.5151 18.7279 18.8193 18.8867 19.0073 19.2378 19.3352 19.4036 19.5901 19.6400 19.7694 19.8243 19.9402 20.0552 20.2025 20.3381 20.4631 20.6233 20.7102 20.7959 20.9473 21.0037 21.0379 21.2021 21.2776 21.4136 21.5867 21.6296 21.7134 -13.7024 -11.7385 -8.2401 -7.5564 -6.5017 -6.1640 -5.6174 -5.5197 -5.3762 -5.0566 -4.9950 -4.8502 -4.7521 -4.7263 -4.6638 -4.5948 -4.4971 -4.4549 -4.4467 -4.4225 -4.3537 -4.2993 -4.2205 -4.1534 -4.1118 -4.0760 -4.0566 -4.0200 -3.9621 -3.9110 -3.8642 -3.8335 -3.8079 -3.7627 -3.7295 -3.7103 -3.6705 -3.6419 -3.5849 -3.5408 -3.5236 -3.4813 -3.4515 -3.4362 -3.4160 -3.3887 -3.3419 -3.3125 -3.3026 -3.2850 -3.2756 -3.1946 -3.1776 -3.1539 -3.1059 -3.0863 -3.0668 -3.0409 -3.0197 -2.9885 -2.9833 -2.9633 -2.9163 -2.8580 -2.8285 -2.7729 -2.7539 -2.7376 -2.7169 -2.6930 -2.6549 -2.6175 -2.6078 -2.5806 -2.5484 -2.5135 -2.4867 -2.4521 -2.4028 -2.3607 -2.3544 -2.3215 -2.3052 -2.2934 -2.2709 -2.2342 -2.2226 -2.1958 -2.1092 -1.9355 -1.7248 -1.4936 -1.3676 -1.2241 -1.0726 -0.5251 -0.3108 0.4472 0.5367 0.8731 1.5211 1.6120 2.3602 2.6811 2.9017 3.6031 4.1791 4.5363 4.8455 5.0006 5.3489 5.6144 5.7345 5.9046 6.2281 6.3656 6.5363 6.6945 6.7392 6.9921 7.0963 7.1455 7.6341 7.8300 7.8785 8.0264 8.1372 8.2856 8.4110 8.5682 8.8341 9.0655 9.2303 9.3953 9.4601 9.8063 9.8889 10.0022 10.1325 10.3233 10.6115 10.7926 10.8855 11.0191 11.1102 11.2044 11.3825 11.6693 11.7578 11.9654 12.1105 12.3550 12.4413 12.5325 12.6415 12.7515 12.9629 13.0254 13.2117 13.3347 13.4860 13.5649 13.7361 13.8655 13.9982 14.2357 14.3352 14.4151 14.5800 14.6192 14.8895 14.9586 15.0613 15.1118 15.2401 15.4202 15.6039 15.8435 15.9697 16.0569 16.1150 16.2129 16.4378 16.6207 16.7035 16.7880 16.9910 17.1487 17.2909 17.3662 17.5748 17.6758 17.7643 17.9631 18.0403 18.1928 18.3481 18.4354 18.5923 18.7026 18.8107 18.8917 19.0892 19.3094 19.5041 19.5921 19.6446 19.8038 19.9510 19.9945 20.1702 20.2710 20.3123 20.5071 20.5929 20.8277 20.8833 21.0310 21.0963 21.2815 21.4015 21.4792 21.5846 21.6859 -13.7004 -11.7284 -8.2598 -7.5825 -6.5425 -6.1766 -5.6771 -5.5670 -5.3169 -5.0554 -4.9615 -4.7752 -4.7433 -4.7209 -4.6256 -4.6035 -4.5011 -4.4725 -4.4559 -4.4211 -4.3241 -4.2807 -4.2534 -4.1914 -4.1098 -4.0869 -4.0396 -3.9899 -3.9614 -3.9290 -3.8644 -3.8501 -3.8090 -3.7611 -3.7370 -3.6926 -3.6734 -3.6217 -3.5857 -3.5380 -3.4975 -3.4649 -3.4581 -3.4484 -3.3987 -3.3534 -3.3328 -3.3165 -3.2950 -3.2814 -3.2550 -3.2153 -3.1839 -3.1655 -3.1220 -3.1014 -3.0634 -3.0377 -3.0272 -2.9917 -2.9771 -2.9533 -2.9310 -2.8638 -2.8275 -2.7772 -2.7560 -2.7343 -2.7088 -2.6902 -2.6575 -2.6207 -2.6014 -2.5844 -2.5547 -2.5178 -2.4784 -2.4500 -2.3977 -2.3738 -2.3379 -2.3214 -2.3047 -2.2998 -2.2651 -2.2318 -2.2210 -2.2000 -2.1335 -1.8968 -1.7259 -1.4986 -1.3649 -1.2457 -0.9985 -0.5872 -0.1847 0.3660 0.5753 0.9015 1.3452 1.8497 2.1650 2.7174 2.9087 3.5764 4.1587 4.4843 4.7873 4.9979 5.2346 5.4952 5.7359 6.0403 6.1912 6.4873 6.5325 6.6369 6.7644 6.9359 7.1390 7.2182 7.4566 7.7867 7.8822 7.9578 8.1347 8.3835 8.5207 8.6231 8.9038 8.9594 9.1635 9.3675 9.5800 9.7047 9.8703 10.0274 10.1986 10.4334 10.5934 10.8020 10.9059 10.9769 11.0748 11.2087 11.3189 11.6256 11.6635 12.0233 12.2274 12.2695 12.5549 12.6218 12.7041 12.7949 12.9604 13.1016 13.1935 13.3468 13.5168 13.6242 13.7695 13.8432 13.9363 14.2046 14.3657 14.4020 14.4874 14.6826 14.7875 14.9564 15.0584 15.2468 15.3297 15.4293 15.5450 15.7110 15.8861 15.9853 16.1328 16.2247 16.4370 16.5967 16.6881 16.8224 17.0087 17.2582 17.3218 17.4094 17.4558 17.6537 17.8306 17.8974 18.0066 18.2471 18.3051 18.4835 18.6657 18.7375 18.8164 19.0322 19.2732 19.3346 19.4868 19.5981 19.7485 19.8433 19.9767 20.0532 20.1142 20.1822 20.3227 20.4444 20.6528 20.7606 20.8370 20.9444 21.1035 21.2449 21.3210 21.3795 21.4872 21.6624 -13.6932 -11.7314 -7.7970 -7.1964 -6.9381 -6.1920 -5.8261 -5.5801 -5.2896 -5.0316 -4.9585 -4.6702 -4.6302 -4.5928 -4.5614 -4.5480 -4.4620 -4.4471 -4.3313 -4.2799 -4.2577 -4.2388 -4.2060 -4.1856 -4.1260 -4.1047 -4.0952 -4.0418 -4.0158 -3.9442 -3.9319 -3.9170 -3.8907 -3.8178 -3.7748 -3.7481 -3.7258 -3.6917 -3.6502 -3.6357 -3.5873 -3.5556 -3.5010 -3.4766 -3.4553 -3.4382 -3.4228 -3.3579 -3.3467 -3.2882 -3.2763 -3.2425 -3.2344 -3.2184 -3.1941 -3.1490 -3.0995 -3.0230 -3.0030 -2.9876 -2.9658 -2.9349 -2.9088 -2.8853 -2.8727 -2.8513 -2.8168 -2.7875 -2.7792 -2.7300 -2.7103 -2.6492 -2.6314 -2.6262 -2.5966 -2.5784 -2.5387 -2.5000 -2.4755 -2.4607 -2.4225 -2.3749 -2.3180 -2.3081 -2.2901 -2.2636 -2.2460 -2.1953 -2.1871 -1.8181 -1.6743 -1.6396 -1.4078 -1.2518 -1.0733 -0.4832 -0.3223 0.4422 0.6510 0.7930 1.4358 1.8777 2.6377 2.7250 3.2517 4.3181 4.5230 4.6752 4.9853 5.3163 5.4083 5.4795 5.6442 5.8096 6.0382 6.2486 6.4723 6.7279 7.0780 7.2147 7.3557 7.5686 7.6993 7.7686 8.0719 8.2881 8.4114 8.5435 8.6294 8.8469 9.0671 9.2963 9.3613 9.5162 9.6145 9.8810 9.9853 10.0874 10.1641 10.2894 10.5578 10.6210 10.7678 10.8643 10.9487 11.0512 11.3142 11.4249 11.5910 11.6978 11.8134 11.9847 12.0935 12.2044 12.5278 12.6877 12.9227 13.0600 13.1683 13.3284 13.5087 13.5320 13.6347 13.8078 13.9210 14.0742 14.0917 14.3447 14.5913 14.6602 14.8134 14.8485 14.9690 15.0690 15.2552 15.3807 15.4692 15.5218 15.6777 15.9739 16.0622 16.2214 16.3142 16.5079 16.6639 16.7845 16.8915 17.0007 17.1041 17.2314 17.3500 17.4451 17.5852 17.7731 17.8743 18.0148 18.2940 18.4451 18.5531 18.6440 18.7562 18.8610 19.0545 19.1035 19.3806 19.5258 19.6003 19.7924 19.9211 20.0607 20.1388 20.3280 20.4640 20.5248 20.5730 20.6812 20.7358 20.8365 20.9544 21.0443 21.1643 21.2890 21.3930 21.4621 -13.6912 -11.7212 -7.8418 -7.2014 -6.9537 -6.2587 -5.8266 -5.5675 -5.3344 -5.0524 -4.7663 -4.6993 -4.6176 -4.5967 -4.5647 -4.5018 -4.4849 -4.4536 -4.3315 -4.3043 -4.2723 -4.2283 -4.1979 -4.1831 -4.1434 -4.1139 -4.0762 -4.0539 -4.0115 -3.9332 -3.9275 -3.9146 -3.8930 -3.8366 -3.7739 -3.7401 -3.7019 -3.6698 -3.6631 -3.6331 -3.5616 -3.5169 -3.4863 -3.4701 -3.4577 -3.4336 -3.4086 -3.3714 -3.3401 -3.3205 -3.2768 -3.2560 -3.2387 -3.2198 -3.1986 -3.1619 -3.1009 -3.0177 -3.0079 -2.9916 -2.9624 -2.9342 -2.9157 -2.8821 -2.8593 -2.8314 -2.8261 -2.8120 -2.7815 -2.7295 -2.7108 -2.6473 -2.6340 -2.6147 -2.6008 -2.5658 -2.5486 -2.4936 -2.4865 -2.4545 -2.4152 -2.3786 -2.3130 -2.3065 -2.2983 -2.2801 -2.2225 -2.2030 -2.1846 -1.8494 -1.6845 -1.5479 -1.4155 -1.2512 -1.1140 -0.4882 -0.1526 0.2616 0.5564 1.0325 1.3844 1.9117 2.3974 2.7514 3.4493 4.3170 4.3495 4.5870 4.8702 5.3161 5.4198 5.5952 5.6664 5.7675 5.9570 6.3158 6.5477 6.7330 7.1328 7.2278 7.3472 7.5232 7.6449 7.7757 8.0058 8.2069 8.3182 8.4891 8.6764 8.7609 9.0292 9.1537 9.4985 9.5899 9.6235 9.8127 9.9732 10.0918 10.1757 10.4200 10.6405 10.7300 10.8220 10.8655 10.9818 11.1789 11.2881 11.4040 11.5678 11.7070 11.8422 12.0026 12.0569 12.3222 12.5083 12.6894 12.8739 12.9284 13.2072 13.2903 13.5558 13.6749 13.7527 13.8347 13.8767 13.9678 14.2480 14.4307 14.5590 14.6515 14.8282 14.8861 14.9940 15.0054 15.1727 15.2808 15.3646 15.5082 15.7319 15.9415 16.0519 16.1616 16.2128 16.4898 16.6302 16.7380 16.8445 16.9960 17.1270 17.2749 17.3955 17.4848 17.6701 17.8469 18.0300 18.1186 18.2604 18.4018 18.5782 18.6994 18.7912 18.9380 19.0369 19.2176 19.3548 19.5173 19.6257 19.7729 19.8807 20.0243 20.1922 20.2332 20.4390 20.5176 20.5948 20.6281 20.7637 20.8267 20.9682 21.0695 21.2077 21.2588 21.3723 21.4984 -13.7078 -11.7306 -8.2374 -7.5553 -6.5032 -6.1628 -5.6200 -5.5205 -5.3702 -5.0645 -4.9869 -4.8526 -4.7472 -4.7278 -4.6418 -4.6110 -4.4952 -4.4577 -4.4450 -4.4218 -4.3318 -4.3052 -4.2153 -4.1647 -4.1110 -4.0793 -4.0488 -4.0064 -3.9636 -3.9305 -3.8668 -3.8341 -3.8090 -3.7616 -3.7343 -3.6903 -3.6683 -3.6514 -3.5897 -3.5418 -3.5275 -3.4809 -3.4539 -3.4322 -3.4175 -3.3879 -3.3461 -3.3171 -3.2937 -3.2817 -3.2710 -3.2128 -3.1797 -3.1506 -3.0952 -3.0902 -3.0686 -3.0472 -3.0118 -2.9870 -2.9792 -2.9603 -2.9443 -2.8432 -2.8279 -2.7681 -2.7640 -2.7392 -2.7222 -2.6732 -2.6528 -2.6278 -2.6077 -2.5905 -2.5455 -2.5273 -2.4818 -2.4377 -2.4037 -2.3753 -2.3541 -2.3241 -2.3061 -2.2905 -2.2640 -2.2424 -2.2178 -2.1959 -2.1175 -1.9059 -1.7039 -1.5051 -1.4363 -1.2127 -1.0322 -0.4587 -0.4103 0.3819 0.5653 0.8594 1.5242 1.6105 2.3735 2.7087 2.9314 3.5812 4.1471 4.5448 4.8598 4.9872 5.2777 5.5845 5.8548 5.9882 6.2035 6.2363 6.5273 6.6674 6.8021 7.0414 7.1426 7.2890 7.5671 7.6976 7.8035 7.9376 8.1139 8.2360 8.4132 8.6671 8.7594 9.1896 9.3140 9.6054 9.6674 9.7312 9.8990 10.0691 10.2094 10.2537 10.4583 10.6771 10.7708 10.9509 11.0214 11.3495 11.3945 11.6839 11.8048 11.9436 12.1872 12.3191 12.3952 12.5358 12.6936 12.8842 13.0523 13.0765 13.2123 13.3159 13.4416 13.6125 13.7532 13.8773 13.9596 14.0860 14.2690 14.4195 14.4589 14.6061 14.7617 15.0115 15.0802 15.1793 15.2424 15.4617 15.5592 15.7944 15.9809 16.0550 16.2105 16.2634 16.4549 16.5621 16.6513 16.8325 16.9206 17.1390 17.2467 17.4241 17.5720 17.7109 17.8368 17.8808 18.0767 18.1714 18.3208 18.3867 18.4969 18.6611 18.8758 19.0347 19.1282 19.3092 19.3288 19.4976 19.6006 19.7889 19.9417 19.9836 20.1166 20.2891 20.3905 20.4619 20.6500 20.8430 20.9864 21.0517 21.1853 21.2973 21.3577 21.4532 21.4936 21.5731 -13.7067 -11.7250 -8.2477 -7.5695 -6.5202 -6.1808 -5.6552 -5.5672 -5.2648 -5.1208 -4.9636 -4.7963 -4.7521 -4.7174 -4.6740 -4.5926 -4.5041 -4.4693 -4.4444 -4.4121 -4.3241 -4.2924 -4.2385 -4.1790 -4.1114 -4.0661 -4.0422 -4.0027 -3.9554 -3.9267 -3.8557 -3.8353 -3.8043 -3.7730 -3.7152 -3.6984 -3.6784 -3.6477 -3.5857 -3.5436 -3.4951 -3.4620 -3.4471 -3.4362 -3.4166 -3.3797 -3.3575 -3.3243 -3.3086 -3.2781 -3.2573 -3.2321 -3.1798 -3.1451 -3.1181 -3.0835 -3.0631 -3.0425 -3.0178 -2.9924 -2.9770 -2.9627 -2.9447 -2.8463 -2.8204 -2.7686 -2.7576 -2.7407 -2.7283 -2.6750 -2.6478 -2.6322 -2.6026 -2.5870 -2.5637 -2.5125 -2.4934 -2.4337 -2.3954 -2.3760 -2.3262 -2.3216 -2.3079 -2.3001 -2.2693 -2.2336 -2.2176 -2.2006 -2.1460 -1.8509 -1.7233 -1.4952 -1.4327 -1.2461 -0.9958 -0.6141 -0.0305 0.0801 0.6104 0.8819 1.3684 1.9178 2.2157 2.5798 2.9329 3.8160 3.9562 4.6232 4.7361 4.9636 5.2728 5.6639 5.7500 5.9761 6.1804 6.3454 6.6031 6.6988 6.8272 6.9476 7.1583 7.3161 7.4998 7.6709 7.8261 7.9479 8.1429 8.2307 8.3305 8.6479 8.9128 9.1047 9.2320 9.5154 9.6061 9.7870 9.8944 10.0195 10.2156 10.3533 10.4924 10.6191 10.7767 10.9270 11.1502 11.3267 11.4787 11.5921 11.7343 11.8938 12.1455 12.3514 12.5052 12.6597 12.7532 12.8348 12.9707 13.1221 13.2177 13.3854 13.5379 13.6043 13.7209 13.9186 13.9924 14.1605 14.2396 14.3221 14.5396 14.6834 14.7869 14.9751 15.0109 15.1294 15.2595 15.4343 15.6479 15.7620 15.8027 16.0531 16.1714 16.3261 16.3988 16.6256 16.7408 16.8343 16.9681 17.1004 17.1547 17.4767 17.5278 17.7735 17.8111 17.8975 18.0085 18.1593 18.2780 18.4359 18.5676 18.7267 18.9287 19.1063 19.2028 19.2356 19.4017 19.5254 19.6338 19.7296 19.9170 19.9600 20.1274 20.2881 20.3469 20.4007 20.6120 20.7981 20.9465 21.1280 21.1701 21.3057 21.3308 21.4726 21.5236 21.6501 -13.7350 -11.7373 -8.7749 -7.9567 -6.7261 -5.7116 -5.5007 -5.4330 -5.2690 -5.1702 -5.1105 -4.9597 -4.9450 -4.9005 -4.7683 -4.6768 -4.6155 -4.6023 -4.5849 -4.5584 -4.4645 -4.4302 -4.3416 -4.2533 -4.1905 -4.0707 -3.9577 -3.9060 -3.8533 -3.7758 -3.7383 -3.7119 -3.6710 -3.6346 -3.6024 -3.5749 -3.5352 -3.5233 -3.5138 -3.4809 -3.4565 -3.4374 -3.4242 -3.4125 -3.3805 -3.3553 -3.3452 -3.3199 -3.2970 -3.2841 -3.2677 -3.1749 -3.1107 -3.1018 -3.0252 -2.9970 -2.9875 -2.9069 -2.8941 -2.8632 -2.8074 -2.7716 -2.7223 -2.6998 -2.6824 -2.6664 -2.6512 -2.6232 -2.6111 -2.5869 -2.5107 -2.4941 -2.4517 -2.4370 -2.4319 -2.4191 -2.3865 -2.3624 -2.3410 -2.3290 -2.3022 -2.2970 -2.2889 -2.2621 -2.2089 -2.1967 -2.1847 -2.0399 -1.8963 -1.7462 -1.5980 -1.4118 -1.2766 -1.1858 -0.9857 -0.5321 -0.2368 0.2712 0.3003 0.5969 1.1132 1.6449 1.9030 2.1346 2.6925 3.5159 4.0238 4.2026 4.3586 4.5281 4.6564 4.8201 5.1229 5.4116 5.4895 5.6510 5.7927 6.3136 6.5160 6.7416 6.8550 7.1244 7.3189 7.5495 7.7659 8.0236 8.2504 8.4094 8.5790 8.7361 8.8473 9.0017 9.0421 9.2393 9.4580 9.6787 10.0447 10.1891 10.3253 10.5357 10.7150 10.7767 11.1282 11.1896 11.3303 11.5781 11.6506 11.8004 11.9178 11.9636 12.1229 12.1834 12.5007 12.6585 12.7864 12.8339 12.9919 13.0996 13.3075 13.4317 13.5696 13.6798 13.8659 13.9748 14.2491 14.3883 14.5620 14.6734 14.7427 14.8763 14.9946 15.2084 15.3588 15.4505 15.5636 15.7864 15.9222 16.1236 16.2573 16.4589 16.5693 16.6294 16.7020 16.9709 17.0414 17.1672 17.2141 17.3741 17.6241 17.6677 17.8696 17.9958 18.1358 18.1914 18.3004 18.6278 18.7943 18.8665 18.9712 19.0228 19.1067 19.2320 19.4183 19.4452 19.5721 19.7077 19.8067 19.9095 20.0006 20.1404 20.2781 20.3371 20.5519 20.7122 20.7823 20.9127 20.9621 21.0754 21.1713 21.3126 21.3420 21.5478 21.6865 21.7240 -13.7143 -11.7459 -8.6437 -7.8640 -6.6753 -5.9333 -5.6707 -5.2892 -5.1874 -5.0847 -5.0640 -4.9508 -4.9317 -4.8203 -4.7585 -4.6230 -4.6115 -4.5884 -4.5530 -4.5278 -4.4432 -4.3721 -4.3301 -4.2251 -4.1789 -4.0873 -3.9910 -3.9349 -3.8659 -3.8264 -3.7616 -3.7323 -3.6960 -3.6648 -3.6126 -3.6053 -3.5760 -3.5725 -3.4981 -3.4946 -3.4871 -3.4501 -3.4207 -3.3931 -3.3733 -3.3655 -3.3333 -3.3170 -3.2874 -3.2773 -3.2521 -3.2297 -3.1232 -3.0897 -3.0661 -3.0508 -3.0061 -2.9684 -2.9163 -2.8847 -2.8500 -2.8102 -2.8022 -2.7711 -2.7282 -2.7050 -2.6768 -2.6603 -2.6119 -2.5768 -2.5637 -2.5272 -2.5011 -2.4949 -2.4881 -2.4510 -2.4390 -2.4178 -2.3951 -2.3818 -2.2979 -2.2836 -2.2721 -2.2653 -2.2245 -2.2140 -2.1944 -2.1643 -2.1539 -2.0007 -1.4546 -1.2756 -1.0949 -0.8418 -0.7807 -0.6226 -0.2753 -0.1959 0.1685 0.6319 1.0866 1.4374 2.2134 2.6893 2.8727 3.6838 3.9899 4.2048 4.4389 4.5571 4.7927 4.9477 5.3700 5.4548 5.7784 5.8546 6.1463 6.3643 6.7037 6.9391 7.0488 7.3421 7.4905 7.6465 7.8117 8.0705 8.2710 8.3659 8.5908 8.7349 8.7851 9.0507 9.2643 9.3925 9.4547 9.5754 9.7559 9.9098 10.1398 10.3058 10.3999 10.6073 10.8382 10.9464 10.9712 11.2226 11.4050 11.6127 11.7441 11.9415 12.0106 12.2649 12.3352 12.5860 12.7680 12.9433 13.1326 13.2529 13.4009 13.5203 13.6779 13.7423 13.9548 14.1325 14.2725 14.4182 14.5717 14.6793 14.8249 14.9680 15.0278 15.0412 15.3472 15.4994 15.5754 15.7062 15.7920 15.8976 16.0392 16.2985 16.5787 16.7780 16.8458 16.9334 17.0191 17.1116 17.3734 17.5116 17.5687 17.7724 17.8835 18.0204 18.1117 18.2414 18.2851 18.4583 18.6137 18.8120 18.9378 19.0805 19.1901 19.2409 19.3136 19.3858 19.4432 19.6093 19.7277 19.8991 19.9596 20.0267 20.1827 20.2246 20.2808 20.4015 20.4975 20.5443 20.6843 20.7354 20.9059 20.9957 21.1440 21.2141 21.4144 21.6442 -13.6945 -11.7429 -8.2535 -7.5728 -6.5194 -6.1735 -5.6586 -5.5675 -5.2780 -5.1185 -4.9641 -4.7990 -4.7539 -4.7244 -4.6800 -4.5936 -4.5053 -4.4613 -4.4496 -4.4146 -4.3484 -4.2864 -4.2455 -4.1570 -4.1129 -4.0680 -4.0541 -4.0034 -3.9593 -3.9232 -3.8562 -3.8260 -3.8045 -3.7622 -3.7200 -3.7089 -3.6773 -3.6489 -3.5937 -3.5435 -3.4963 -3.4596 -3.4450 -3.4387 -3.4146 -3.3837 -3.3454 -3.3167 -3.3105 -3.2850 -3.2670 -3.2123 -3.1768 -3.1425 -3.1194 -3.0858 -3.0689 -3.0417 -3.0182 -2.9953 -2.9757 -2.9573 -2.9073 -2.8656 -2.8240 -2.7741 -2.7611 -2.7414 -2.7085 -2.6852 -2.6440 -2.6339 -2.6040 -2.5834 -2.5561 -2.5056 -2.4843 -2.4502 -2.3957 -2.3819 -2.3269 -2.3130 -2.3076 -2.2874 -2.2637 -2.2373 -2.2115 -2.2069 -2.1632 -1.9195 -1.7416 -1.4848 -1.3733 -1.1415 -1.0236 -0.6406 0.0142 0.1522 0.5971 0.8836 1.3732 1.9250 2.2282 2.5266 2.9060 3.8755 3.9327 4.5533 4.7384 5.0021 5.2991 5.5724 5.8080 5.8868 6.1538 6.5050 6.5578 6.7080 6.8581 6.8707 7.1664 7.2514 7.6464 7.7623 7.8284 7.9813 8.1567 8.2618 8.3951 8.6329 8.7848 8.9851 9.2383 9.3505 9.4648 9.7742 9.9342 10.0494 10.0952 10.3937 10.4775 10.6206 10.7279 10.8800 11.2086 11.2736 11.3841 11.5996 11.7044 11.8791 12.1587 12.3446 12.5398 12.6201 12.7542 12.8911 12.9780 13.1006 13.2437 13.2993 13.5424 13.5999 13.7564 13.8461 14.0378 14.1276 14.2247 14.3856 14.5468 14.6388 14.7889 14.9900 15.0697 15.1428 15.3087 15.5948 15.7092 15.7598 15.9673 16.0531 16.2454 16.4022 16.4997 16.5853 16.6271 16.8233 17.0436 17.1407 17.2053 17.4726 17.5069 17.6345 17.7328 17.8890 18.0067 18.1786 18.2482 18.4804 18.5585 18.6268 18.9014 19.0218 19.1734 19.3498 19.4576 19.5686 19.6553 19.8091 19.9530 20.0235 20.2383 20.3397 20.4402 20.5362 20.6873 20.7711 20.9230 21.0514 21.1221 21.2163 21.2900 21.4367 21.5830 21.6486 -13.6936 -11.7384 -8.2627 -7.5847 -6.5427 -6.1689 -5.6825 -5.5664 -5.3240 -5.0538 -4.9625 -4.7777 -4.7501 -4.7208 -4.6222 -4.6101 -4.5043 -4.4683 -4.4514 -4.4229 -4.3360 -4.2838 -4.2428 -4.1906 -4.1143 -4.0761 -4.0454 -3.9900 -3.9690 -3.9259 -3.8666 -3.8365 -3.8154 -3.7605 -3.7421 -3.6891 -3.6787 -3.6293 -3.5856 -3.5322 -3.4966 -3.4747 -3.4550 -3.4382 -3.4121 -3.3490 -3.3315 -3.3222 -3.2973 -3.2788 -3.2585 -3.1994 -3.1812 -3.1696 -3.1158 -3.1020 -3.0598 -3.0377 -3.0224 -2.9898 -2.9803 -2.9559 -2.9249 -2.8665 -2.8276 -2.7759 -2.7597 -2.7368 -2.6945 -2.6873 -2.6550 -2.6287 -2.5997 -2.5882 -2.5649 -2.5074 -2.4822 -2.4498 -2.3991 -2.3857 -2.3332 -2.3163 -2.3032 -2.2949 -2.2550 -2.2374 -2.2112 -2.2067 -2.1588 -1.9200 -1.7345 -1.5092 -1.3410 -1.1528 -1.0249 -0.5532 -0.1756 0.3728 0.5706 0.8984 1.3432 1.8441 2.1707 2.7135 2.9095 3.5983 4.1281 4.4499 4.7888 5.0616 5.1669 5.4767 5.7752 6.0191 6.0899 6.3548 6.5851 6.6907 6.8467 7.0470 7.1387 7.3459 7.5916 7.6833 7.7652 7.9471 8.1322 8.3662 8.5324 8.6536 8.7982 8.9645 9.1293 9.3022 9.6268 9.8355 9.9596 10.0206 10.1441 10.3936 10.5241 10.6206 10.7431 10.8381 11.1361 11.2670 11.3467 11.5873 11.7051 11.9096 12.1675 12.3865 12.5534 12.6601 12.7518 12.8532 13.0353 13.1311 13.2753 13.3178 13.4956 13.5624 13.7240 13.8549 13.9829 14.1136 14.2879 14.4244 14.4855 14.6465 14.7427 14.9137 15.0927 15.1833 15.2766 15.3954 15.5904 15.8735 15.9830 16.0985 16.2444 16.4090 16.5531 16.7148 16.7333 16.8137 16.9771 17.0845 17.2110 17.3864 17.5934 17.6510 17.8294 17.8649 18.0157 18.2075 18.3209 18.4379 18.5338 18.6512 18.8871 18.9930 19.0976 19.3002 19.4028 19.5792 19.7179 19.8644 19.9674 20.0346 20.2305 20.3382 20.4487 20.5556 20.6066 20.7922 20.9320 21.0702 21.1908 21.2636 21.3896 21.4625 21.5554 21.6620 -13.6830 -11.7341 -7.7951 -7.1445 -6.4466 -6.4007 -6.0585 -5.6927 -5.4154 -5.1749 -4.8501 -4.6513 -4.6043 -4.5213 -4.4872 -4.4790 -4.3757 -4.3491 -4.3371 -4.3209 -4.2868 -4.2081 -4.1785 -4.1589 -4.1414 -4.1310 -4.0941 -4.0475 -4.0192 -3.9965 -3.9731 -3.9409 -3.8952 -3.8451 -3.8020 -3.7829 -3.7613 -3.6986 -3.6640 -3.6151 -3.5899 -3.5595 -3.5479 -3.5255 -3.5029 -3.4994 -3.4446 -3.4103 -3.3834 -3.3095 -3.2868 -3.2600 -3.2190 -3.2164 -3.1938 -3.1560 -3.1035 -3.0326 -2.9975 -2.9792 -2.9562 -2.9401 -2.8991 -2.8547 -2.8362 -2.8187 -2.7929 -2.7723 -2.7373 -2.7088 -2.6492 -2.6178 -2.6065 -2.6033 -2.5600 -2.5128 -2.5018 -2.4858 -2.4325 -2.3823 -2.3730 -2.3526 -2.3386 -2.3223 -2.3040 -2.2948 -2.2805 -2.2363 -2.1971 -2.1216 -2.0217 -1.6934 -1.4316 -1.3322 -1.0249 -0.8204 -0.1736 0.2836 0.9598 1.7397 1.9706 2.2168 2.5907 2.9647 3.3249 3.4986 4.0702 4.3470 4.5583 5.0448 5.2502 5.4157 5.8269 5.8765 6.0631 6.2593 6.3427 6.4312 6.9467 7.0335 7.2205 7.4143 7.6319 8.0736 8.2993 8.3984 8.5562 8.7274 8.9079 9.0767 9.2264 9.3971 9.5306 9.6066 9.7742 10.0628 10.1233 10.3074 10.3550 10.5524 10.7530 10.8198 10.9745 11.1743 11.3157 11.4712 11.6203 11.7181 11.8685 11.9307 12.0435 12.1130 12.2180 12.3455 12.4998 12.5780 12.7019 12.8257 12.9032 13.0475 13.1557 13.1921 13.3786 13.5454 13.6594 13.7396 13.8850 14.1185 14.1838 14.3088 14.4158 14.6404 14.7994 14.9068 15.0031 15.1680 15.2866 15.4786 15.5956 15.7191 15.8257 15.9713 16.0778 16.2722 16.3665 16.5200 16.6525 16.7389 16.9649 17.1587 17.3768 17.4661 17.6756 17.8054 17.9394 17.9721 18.2107 18.3299 18.3862 18.5893 18.6409 18.8247 19.0087 19.2243 19.3986 19.4627 19.6368 19.6995 19.8343 19.9884 20.1584 20.3244 20.4448 20.6221 20.8098 20.8422 21.0879 21.2143 21.3807 21.4311 21.5687 21.5913 21.7148 21.9164 -13.6821 -11.7295 -7.8148 -7.1563 -6.4371 -6.4147 -6.1062 -5.5923 -5.4952 -5.1929 -4.7383 -4.6870 -4.5670 -4.5240 -4.4940 -4.4730 -4.3804 -4.3588 -4.3458 -4.3180 -4.2729 -4.1969 -4.1820 -4.1672 -4.1499 -4.1233 -4.0935 -4.0625 -4.0323 -3.9914 -3.9804 -3.9599 -3.8989 -3.8601 -3.7925 -3.7804 -3.7610 -3.7061 -3.6427 -3.6028 -3.5702 -3.5579 -3.5481 -3.5066 -3.5013 -3.4853 -3.4588 -3.3987 -3.3471 -3.3309 -3.3070 -3.2760 -3.2215 -3.2187 -3.1905 -3.1663 -3.0919 -3.0331 -3.0038 -2.9857 -2.9456 -2.9402 -2.9116 -2.8542 -2.8286 -2.8184 -2.8018 -2.7744 -2.7247 -2.7139 -2.6416 -2.6266 -2.6128 -2.5980 -2.5380 -2.5276 -2.5007 -2.4865 -2.4329 -2.3857 -2.3715 -2.3451 -2.3367 -2.3319 -2.3164 -2.2943 -2.2795 -2.2227 -2.2053 -2.1171 -2.0346 -1.6871 -1.4060 -1.3480 -1.0348 -0.7695 -0.2699 0.3605 1.1693 1.3650 2.1417 2.3382 2.5591 2.8610 3.3701 3.5764 3.8395 4.3368 4.5726 5.0353 5.2826 5.3785 5.8158 5.9072 6.0161 6.2446 6.3908 6.4672 6.9315 7.0919 7.1651 7.4211 7.6008 7.8644 8.2358 8.5382 8.5994 8.7757 8.9061 9.0654 9.1764 9.3712 9.4527 9.6197 9.9284 9.9972 10.1646 10.2485 10.5048 10.6207 10.7043 10.8711 10.9868 11.2468 11.4578 11.5281 11.6182 11.6837 11.8069 11.9014 12.0371 12.1177 12.1942 12.3343 12.4296 12.6063 12.7062 12.8406 12.8929 13.0439 13.1493 13.1846 13.3328 13.5095 13.6700 13.8472 13.9029 14.0759 14.1358 14.2885 14.5297 14.5570 14.7802 14.9241 14.9631 15.0692 15.3116 15.4028 15.6130 15.7815 15.8380 16.0304 16.1351 16.2058 16.3129 16.5168 16.7312 16.7702 16.8784 17.1193 17.2066 17.5117 17.5920 17.8527 17.9766 18.0952 18.2073 18.3334 18.5900 18.6622 18.7354 18.9200 18.9883 19.1840 19.2987 19.4372 19.5919 19.7339 19.8082 20.0012 20.0553 20.2993 20.3942 20.5800 20.7966 20.9084 21.0441 21.1644 21.2998 21.4173 21.5731 21.6740 21.7689 22.0354 -13.6885 -11.7260 -7.7887 -7.1472 -6.4515 -6.3993 -6.0571 -5.6946 -5.4165 -5.1582 -4.8635 -4.6234 -4.6051 -4.5277 -4.5048 -4.4714 -4.3704 -4.3490 -4.3385 -4.3153 -4.2545 -4.2203 -4.1896 -4.1672 -4.1471 -4.1264 -4.0918 -4.0441 -4.0254 -3.9932 -3.9722 -3.9383 -3.9126 -3.8547 -3.7952 -3.7784 -3.7663 -3.6877 -3.6673 -3.6069 -3.5877 -3.5575 -3.5499 -3.5192 -3.5003 -3.4965 -3.4510 -3.4052 -3.3876 -3.3197 -3.3049 -3.2602 -3.2194 -3.2055 -3.1974 -3.1596 -3.0951 -3.0352 -2.9925 -2.9802 -2.9549 -2.9346 -2.8970 -2.8644 -2.8333 -2.8168 -2.8028 -2.7824 -2.7266 -2.7096 -2.6525 -2.6318 -2.6033 -2.5893 -2.5581 -2.5151 -2.5097 -2.4836 -2.4263 -2.3898 -2.3646 -2.3498 -2.3399 -2.3279 -2.3055 -2.2993 -2.2767 -2.2336 -2.1934 -2.1286 -2.0048 -1.6807 -1.4454 -1.3438 -1.0802 -0.7870 -0.1743 0.2523 0.9518 1.7331 1.9734 2.2153 2.5910 3.0103 3.3124 3.4995 4.0743 4.3199 4.5359 5.0350 5.2793 5.4430 5.7219 5.9356 6.0694 6.1539 6.4070 6.6078 6.8824 7.0626 7.2283 7.3506 7.7875 7.9694 8.1329 8.3361 8.5626 8.7281 8.8628 9.0738 9.1979 9.4257 9.6022 9.8020 9.8718 10.0198 10.2073 10.3585 10.4081 10.6251 10.7304 10.8439 11.0921 11.1476 11.2598 11.4697 11.5723 11.7519 11.8033 11.8802 11.9659 12.0318 12.1851 12.3264 12.3680 12.6043 12.7396 12.8708 12.9755 13.0460 13.1644 13.3363 13.4489 13.5303 13.5915 13.8032 13.8760 14.0530 14.2091 14.2836 14.4247 14.6684 14.6917 14.8782 14.9819 15.0878 15.2162 15.4785 15.5505 15.6984 15.8590 15.8776 16.0973 16.2206 16.3701 16.6308 16.7470 16.8835 17.0206 17.2250 17.2493 17.4088 17.4757 17.6703 17.8433 18.0647 18.1389 18.3763 18.5885 18.6998 18.7602 18.8849 18.9938 19.1939 19.2747 19.4055 19.5461 19.7157 19.9776 20.1212 20.1903 20.2648 20.4630 20.6367 20.7520 20.8724 20.9821 21.0831 21.1691 21.2921 21.5502 21.6247 21.7160 21.9428 -13.6839 -11.7434 -8.0622 -7.4477 -6.8003 -6.3539 -5.8036 -5.3846 -4.9896 -4.9649 -4.8896 -4.8024 -4.7705 -4.7274 -4.6286 -4.5643 -4.5585 -4.5132 -4.3736 -4.3668 -4.3182 -4.2788 -4.2182 -4.1704 -4.0884 -4.0765 -4.0452 -4.0285 -3.9914 -3.9437 -3.8721 -3.8509 -3.8189 -3.7944 -3.7448 -3.7292 -3.6975 -3.6690 -3.6436 -3.5874 -3.4972 -3.4804 -3.4478 -3.4455 -3.4145 -3.3543 -3.3251 -3.2984 -3.2865 -3.2792 -3.2511 -3.2196 -3.2141 -3.1765 -3.1375 -3.1269 -3.0795 -3.0652 -3.0539 -3.0345 -2.9928 -2.9748 -2.9362 -2.8684 -2.8506 -2.8204 -2.7973 -2.7911 -2.7651 -2.7392 -2.6984 -2.6750 -2.6597 -2.6461 -2.6013 -2.5790 -2.5365 -2.5185 -2.4857 -2.4578 -2.4256 -2.3995 -2.2794 -2.2600 -2.2546 -2.2487 -2.2049 -2.1661 -2.1594 -1.9192 -1.5960 -1.2046 -1.1421 -0.8925 -0.7845 -0.5874 -0.2873 -0.1349 0.2751 0.7911 1.1683 1.4425 2.1132 2.9392 3.3867 3.8368 4.6684 4.9197 5.0020 5.2638 5.4737 5.6513 5.7603 6.0381 6.3087 6.3955 6.5965 6.6744 6.8441 7.0404 7.2399 7.5517 7.6255 7.8608 7.9634 8.0737 8.3585 8.4321 8.4507 8.6545 8.7700 8.9224 9.1738 9.2723 9.4825 9.5340 9.6978 9.8503 9.9173 10.0052 10.1730 10.3887 10.5973 10.7029 10.9909 11.1740 11.2717 11.4326 11.5992 11.7934 11.8725 12.0965 12.1949 12.2863 12.5142 12.6860 12.7100 12.7865 13.1539 13.1957 13.3267 13.5173 13.9086 14.1307 14.2293 14.4470 14.5994 14.7187 14.7274 14.8559 14.9605 15.2051 15.3072 15.5574 15.7163 15.7973 16.0252 16.0868 16.1184 16.1910 16.2839 16.3908 16.5743 16.7571 16.8587 17.0589 17.1622 17.2907 17.5078 17.5454 17.7021 17.8111 17.9419 18.0293 18.0856 18.2243 18.3513 18.4496 18.5471 18.7462 18.8444 18.9441 19.0459 19.1411 19.2584 19.3043 19.3362 19.4664 19.5720 19.6623 19.7701 19.9151 19.9739 20.0946 20.2488 20.4359 20.5801 20.7427 20.7714 20.8648 20.9849 21.0884 21.2318 21.2953 -13.6787 -11.7395 -7.8540 -7.2038 -6.9434 -6.2554 -5.8216 -5.5725 -5.3498 -5.0526 -4.7675 -4.7226 -4.6186 -4.5911 -4.5587 -4.5333 -4.4780 -4.4568 -4.3333 -4.2956 -4.2567 -4.2393 -4.1954 -4.1732 -4.1457 -4.1157 -4.0655 -4.0388 -4.0089 -3.9585 -3.9268 -3.9212 -3.8777 -3.8435 -3.7780 -3.7409 -3.7136 -3.6760 -3.6610 -3.6362 -3.5548 -3.5218 -3.4977 -3.4738 -3.4594 -3.4417 -3.4123 -3.3627 -3.3320 -3.3043 -3.2781 -3.2408 -3.2284 -3.2177 -3.2023 -3.1600 -3.1044 -3.0166 -3.0105 -2.9913 -2.9600 -2.9368 -2.9238 -2.8793 -2.8561 -2.8340 -2.8219 -2.8022 -2.7841 -2.7255 -2.7087 -2.6501 -2.6230 -2.6133 -2.6026 -2.5792 -2.5303 -2.5047 -2.4830 -2.4712 -2.4143 -2.3809 -2.3084 -2.3009 -2.2892 -2.2670 -2.2435 -2.2144 -2.2061 -1.8370 -1.6808 -1.5964 -1.4417 -1.1312 -1.0421 -0.5014 -0.1394 0.2823 0.5705 1.0351 1.3743 1.9210 2.3926 2.7596 3.4148 4.2961 4.3809 4.5976 4.8811 5.2967 5.3800 5.5080 5.5831 5.8690 6.0048 6.2843 6.6815 6.8234 6.9807 7.1666 7.2887 7.4831 7.6742 7.7745 8.0698 8.2741 8.5049 8.5737 8.7492 8.8996 9.0203 9.1078 9.3524 9.4442 9.6047 9.7070 9.8936 10.0577 10.1171 10.2569 10.2834 10.6152 10.7842 10.8412 11.0457 11.1019 11.1220 11.4359 11.7362 11.8282 11.9222 12.0743 12.1844 12.3949 12.5239 12.7046 12.9497 13.0996 13.1944 13.2815 13.4307 13.4974 13.6762 13.7687 13.8154 14.0748 14.1442 14.2690 14.5342 14.6770 14.7696 14.8456 15.0598 15.1545 15.3173 15.4014 15.5171 15.6541 15.7928 15.9896 16.1797 16.2754 16.3210 16.4812 16.5657 16.6858 16.8629 17.0391 17.1195 17.2587 17.4530 17.5512 17.6515 17.7944 17.8479 18.0658 18.1721 18.3385 18.4782 18.6284 18.7723 18.8819 19.0303 19.1004 19.3663 19.4641 19.5612 19.7291 19.9903 20.1248 20.2308 20.4160 20.4967 20.6252 20.7039 20.7919 20.8683 21.0133 21.1338 21.1851 21.2509 21.3678 21.4011 21.5124</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="5600">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00079 1.02590 0.93563 0.58208 -0.02453 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00007 1.00199 1.01224 0.94490 0.42652 0.09413 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00006 1.00271 1.03434 1.03107 0.42702 0.00290 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.02262 1.01257 0.49547 0.04810 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00006 1.03084 1.02691 0.73408 -0.03522 -0.01795 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 1.01415 1.02959 0.53965 0.11807 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00004 1.02946 1.03456 0.56115 -0.02319 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00041 1.00087 1.02860 0.96539 0.47293 -0.03543 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00007 1.00270 0.09409 -0.01910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00010 1.01251 0.03362 -0.01035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.00096 0.33803 -0.03520 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00442 0.59687 -0.01098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00094 0.18653 -0.03542 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00035 0.20269 -0.00661 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.00229 0.11539 0.01829 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00464 0.70433 -0.00053 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00005 1.00556 0.36612 -0.02138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00057 1.03220 1.03170 0.73599 -0.03005 -0.01290 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 1.00273 0.79881 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00013 1.00266 0.45356 -0.00957 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00266 1.03500 -0.00929 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00217 1.02769 -0.02891 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00080 1.03329 -0.00938 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 1.00017 1.02116 1.03271 0.59743 -0.03233 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00023 1.00187 0.24832 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="5600">-13.7674 -11.7528 -9.2148 -8.3164 -6.9933 -5.8448 -5.5133 -5.2490 -5.2307 -5.1532 -5.1324 -5.1092 -5.1064 -4.9280 -4.8899 -4.7483 -4.7321 -4.7227 -4.7024 -4.6753 -4.6423 -4.5439 -4.4664 -4.3556 -4.2496 -4.0077 -3.9059 -3.7966 -3.7037 -3.6664 -3.6165 -3.6125 -3.6046 -3.5886 -3.5618 -3.5542 -3.4989 -3.4883 -3.4793 -3.4711 -3.4562 -3.4545 -3.4441 -3.4365 -3.4197 -3.2917 -3.2459 -3.2456 -3.2297 -3.1228 -3.1017 -3.0931 -3.0458 -3.0004 -2.9614 -2.8391 -2.8133 -2.8056 -2.7447 -2.7346 -2.6522 -2.6387 -2.6300 -2.5823 -2.5161 -2.4949 -2.4856 -2.4252 -2.3781 -2.3418 -2.3319 -2.3255 -2.3194 -2.3024 -2.2874 -2.2769 -2.2694 -2.2607 -2.2394 -2.2329 -2.2172 -2.2134 -2.1779 -2.1627 -2.1416 -2.0324 -2.0290 -2.0271 -1.8480 -1.3122 -1.2355 -1.0811 -0.8719 -0.6914 -0.5837 -0.3653 0.0557 0.2457 0.4346 0.5662 0.7796 0.9829 1.0071 1.0625 1.5779 3.0349 3.3915 3.4928 3.7140 3.9811 4.0098 4.0869 4.2560 4.9607 5.0459 5.1698 5.3582 5.7699 6.0925 6.4270 6.5462 6.6321 7.0618 7.2159 7.6979 7.7645 7.9182 8.2498 8.3454 8.4429 8.7685 9.1563 9.2525 9.4832 9.8685 10.0729 10.2865 10.3943 10.5002 10.5622 10.6802 10.9093 11.1389 11.2825 11.3510 11.4213 11.7932 12.0928 12.1205 12.2829 12.5279 12.6391 12.7633 12.8136 12.8596 12.8823 13.0663 13.1627 13.5145 13.6583 13.7458 13.9575 14.1006 14.1939 14.2662 14.3705 14.6365 14.9647 15.0455 15.3524 15.4654 15.6705 15.9182 16.0417 16.1868 16.2336 16.4508 16.5823 16.6432 16.9203 17.0011 17.1068 17.2316 17.4557 17.5786 17.6408 17.7675 17.8572 17.9102 18.1146 18.2091 18.3149 18.4613 18.5622 18.6714 18.7519 18.7986 18.8273 18.9067 18.9715 19.1333 19.3283 19.3357 19.4258 19.7188 19.7871 19.8381 19.9232 20.0000 20.0795 20.1752 20.3253 20.4729 20.7457 20.8678 21.0521 21.1245 21.2494 21.2990 21.3602 21.4710 21.5725 21.6375 21.6712 -13.7546 -11.7487 -9.0652 -8.1904 -6.8951 -5.7787 -5.4303 -5.3578 -5.1897 -5.1697 -5.1032 -5.0870 -5.0569 -4.9454 -4.8434 -4.7237 -4.6890 -4.6852 -4.6710 -4.6324 -4.5795 -4.5107 -4.4203 -4.3189 -4.2308 -4.0221 -3.9213 -3.8444 -3.7700 -3.7089 -3.6485 -3.6231 -3.6099 -3.5823 -3.5738 -3.5606 -3.5407 -3.5132 -3.4903 -3.4635 -3.4504 -3.4390 -3.4278 -3.4021 -3.3934 -3.3529 -3.3413 -3.2455 -3.2027 -3.1979 -3.1722 -3.1378 -3.0914 -3.0665 -2.9805 -2.9240 -2.8590 -2.8443 -2.8073 -2.7356 -2.7113 -2.6791 -2.6448 -2.6309 -2.5679 -2.5535 -2.5282 -2.4920 -2.4748 -2.4586 -2.3865 -2.3762 -2.3584 -2.3536 -2.3377 -2.3305 -2.2884 -2.2832 -2.2786 -2.2678 -2.2542 -2.2391 -2.2165 -2.2004 -2.1811 -2.1283 -2.1199 -2.0886 -1.8430 -1.5532 -1.2890 -1.1765 -1.0392 -0.9361 -0.6960 -0.5467 -0.4503 0.0112 0.3408 0.4004 1.0235 1.4368 1.6957 1.7692 2.1240 3.2868 3.5400 3.7436 3.8763 4.1456 4.2758 4.3939 4.5516 5.0744 5.1453 5.3485 5.4803 5.9468 6.3015 6.5060 6.6704 6.9151 7.1770 7.2440 7.6047 7.7866 8.0315 8.2820 8.4399 8.5910 9.0142 9.2070 9.2863 9.5260 9.5579 9.9486 10.0904 10.2834 10.3779 10.5285 10.8430 11.0340 11.1790 11.3502 11.4967 11.5476 11.6257 11.7433 12.0087 12.2255 12.3296 12.4565 12.6092 12.7784 12.7963 12.8653 13.0283 13.1470 13.3712 13.5275 13.7283 13.7993 13.9487 14.2114 14.3350 14.3473 14.4758 14.6069 14.9128 15.0123 15.1970 15.3049 15.4293 15.5642 15.8428 15.9926 16.1990 16.3477 16.5104 16.7126 16.7924 17.0964 17.1635 17.3092 17.5004 17.5692 17.7381 17.8424 17.9000 18.0678 18.1612 18.2803 18.4500 18.6381 18.7239 18.7613 18.8866 19.0289 19.2045 19.2619 19.3616 19.4902 19.5999 19.6824 19.7715 19.8099 19.8956 19.9716 20.0721 20.2346 20.3163 20.3729 20.4554 20.4769 20.5886 20.7169 20.8076 20.9159 21.0491 21.1384 21.3222 21.3822 21.4141 21.6233 -13.7541 -11.7463 -9.0670 -8.1948 -6.9000 -5.8015 -5.4527 -5.3168 -5.2031 -5.1745 -5.1204 -5.0794 -5.0622 -4.9115 -4.8479 -4.7135 -4.7022 -4.6873 -4.6658 -4.6368 -4.5758 -4.4996 -4.4269 -4.3232 -4.2304 -4.0495 -3.9104 -3.8278 -3.7615 -3.7041 -3.6611 -3.6265 -3.5984 -3.5906 -3.5859 -3.5461 -3.5213 -3.5049 -3.4852 -3.4726 -3.4510 -3.4422 -3.4262 -3.4101 -3.4028 -3.3528 -3.3402 -3.2529 -3.2093 -3.1994 -3.1719 -3.1299 -3.0705 -3.0420 -2.9975 -2.9577 -2.8488 -2.8432 -2.8015 -2.7274 -2.6991 -2.6703 -2.6521 -2.6388 -2.5826 -2.5472 -2.5066 -2.4937 -2.4718 -2.4553 -2.4017 -2.3821 -2.3625 -2.3519 -2.3456 -2.3253 -2.3062 -2.2811 -2.2764 -2.2727 -2.2584 -2.2425 -2.2190 -2.2008 -2.1557 -2.1245 -2.1130 -2.0887 -1.8957 -1.4492 -1.2992 -1.1811 -1.0239 -0.8272 -0.7786 -0.5468 -0.3984 -0.0799 0.2102 0.6945 0.7976 1.4056 1.6175 1.8216 2.2345 3.1887 3.5664 3.6912 3.9618 4.1597 4.2141 4.3555 4.5927 5.0419 5.1664 5.2639 5.5792 6.0028 6.2675 6.5524 6.7569 6.8077 7.1612 7.2557 7.5906 7.9109 8.0099 8.2766 8.3766 8.5322 8.9177 9.1946 9.3872 9.5038 9.6953 9.8447 10.1225 10.2391 10.3355 10.6056 10.9130 11.0568 11.1817 11.2840 11.4487 11.5358 11.6616 11.8070 11.8776 12.1821 12.2664 12.3668 12.5965 12.7547 12.8570 12.9322 13.0750 13.2372 13.3707 13.6048 13.6400 13.7438 13.9764 14.0548 14.2858 14.4195 14.5054 14.6735 14.9357 14.9971 15.2757 15.3625 15.4930 15.6689 15.7993 16.1299 16.2381 16.3725 16.5897 16.6278 16.7941 16.9488 17.0908 17.2020 17.5777 17.6069 17.6978 17.8272 17.9965 18.0773 18.2300 18.2863 18.3913 18.5860 18.7207 18.8154 18.8866 18.9884 19.1765 19.2631 19.3900 19.4763 19.5987 19.6275 19.6656 19.7761 19.9461 19.9879 20.0632 20.1626 20.2712 20.3252 20.4654 20.5284 20.6040 20.7424 20.8171 20.8958 20.9856 21.1931 21.3182 21.4283 21.4646 21.5975 -13.7255 -11.7400 -8.6320 -7.8425 -6.6535 -5.9002 -5.5928 -5.3415 -5.1901 -5.0785 -5.0271 -4.9591 -4.9337 -4.9171 -4.7286 -4.6532 -4.5992 -4.5824 -4.5505 -4.5269 -4.4317 -4.4045 -4.2921 -4.2158 -4.1711 -4.0661 -3.9941 -3.9565 -3.8985 -3.8247 -3.7588 -3.7382 -3.6963 -3.6778 -3.6249 -3.6018 -3.5831 -3.5436 -3.5011 -3.4916 -3.4798 -3.4475 -3.4348 -3.4116 -3.3781 -3.3711 -3.3303 -3.3215 -3.2991 -3.2841 -3.2616 -3.2438 -3.1082 -3.0893 -3.0637 -3.0425 -3.0157 -2.9536 -2.9099 -2.8882 -2.8634 -2.8165 -2.7951 -2.7622 -2.7305 -2.7124 -2.6924 -2.6618 -2.6039 -2.5885 -2.5545 -2.5329 -2.5087 -2.4953 -2.4874 -2.4648 -2.4338 -2.4090 -2.3914 -2.3674 -2.3218 -2.3000 -2.2837 -2.2662 -2.2572 -2.2104 -2.1875 -2.1503 -2.1063 -1.9691 -1.4239 -1.3513 -1.2444 -0.8861 -0.7455 -0.5631 -0.4286 -0.1107 0.1728 0.4781 1.3046 1.5865 1.9609 2.8229 2.8857 3.6867 4.1469 4.2104 4.4334 4.6893 4.7244 4.9584 5.3479 5.6052 5.6922 5.7718 6.1587 6.3978 6.6291 6.8628 6.9451 7.2469 7.4341 7.6788 7.8853 8.0199 8.1262 8.4610 8.6384 8.8493 8.9913 9.1334 9.2764 9.4087 9.5255 9.5753 9.6924 9.9441 10.1440 10.3043 10.3666 10.4902 10.7726 10.8999 10.9738 11.3826 11.5128 11.7398 11.8460 11.9454 12.1772 12.2776 12.4648 12.6248 12.7530 12.9357 13.0995 13.1385 13.4309 13.5048 13.6438 13.7272 13.8123 14.0879 14.2361 14.3634 14.4416 14.5198 14.7849 14.8832 14.9669 15.1815 15.2896 15.4661 15.5311 15.7520 15.8706 15.9850 16.0836 16.2968 16.4226 16.6158 16.7944 16.8634 17.1646 17.2839 17.3031 17.3867 17.5069 17.6643 17.7694 17.9098 17.9898 18.2227 18.2780 18.4799 18.5337 18.7693 18.8913 19.0285 19.0620 19.1765 19.2784 19.3697 19.4703 19.6697 19.7681 19.8467 19.8875 20.0958 20.1847 20.3034 20.4134 20.4565 20.5931 20.6905 20.7902 20.9319 20.9667 21.1361 21.1744 21.2596 21.4078 21.6306 -13.7239 -11.7320 -8.6410 -7.8608 -6.6744 -5.9380 -5.6657 -5.2956 -5.1730 -5.0826 -5.0639 -4.9521 -4.9347 -4.8198 -4.7440 -4.6468 -4.6000 -4.5855 -4.5439 -4.5365 -4.4318 -4.3731 -4.3219 -4.2380 -4.1727 -4.0871 -3.9651 -3.9272 -3.8746 -3.8300 -3.7603 -3.7283 -3.7052 -3.6758 -3.6251 -3.5950 -3.5830 -3.5548 -3.5008 -3.4887 -3.4815 -3.4461 -3.4097 -3.3950 -3.3853 -3.3803 -3.3370 -3.3169 -3.2975 -3.2764 -3.2538 -3.2086 -3.1302 -3.0845 -3.0703 -3.0389 -3.0075 -2.9876 -2.9238 -2.8861 -2.8544 -2.8062 -2.8036 -2.7765 -2.7216 -2.7041 -2.6825 -2.6770 -2.6246 -2.5735 -2.5439 -2.5281 -2.5092 -2.4965 -2.4847 -2.4726 -2.4422 -2.4069 -2.3933 -2.3731 -2.2990 -2.2847 -2.2769 -2.2690 -2.2599 -2.2152 -2.1877 -2.1585 -2.1259 -1.9115 -1.4478 -1.3188 -1.1772 -0.8491 -0.7678 -0.6221 -0.3269 -0.2214 0.1705 0.6103 1.0972 1.4524 2.2240 2.6860 2.9032 3.6316 4.0330 4.1999 4.5121 4.6003 4.7648 4.8881 5.3294 5.5602 5.7658 5.8578 6.2857 6.3866 6.5707 6.8933 7.0364 7.2425 7.3760 7.5772 7.7845 7.9717 8.3816 8.4523 8.5833 8.8439 8.9866 9.0794 9.2601 9.4176 9.5054 9.6532 9.7582 9.9333 10.0772 10.2258 10.3686 10.4967 10.7064 10.8451 11.0494 11.2882 11.4627 11.6602 11.9085 12.0936 12.2056 12.3027 12.5015 12.6842 12.7125 12.8389 13.0394 13.2793 13.3762 13.4950 13.6508 13.7163 13.7518 14.0903 14.2804 14.3840 14.5374 14.7495 14.8245 14.9256 15.0131 15.1371 15.2846 15.3485 15.5698 15.7015 15.9042 16.0907 16.1317 16.2280 16.6038 16.6842 16.8004 16.9865 17.0269 17.1778 17.3222 17.4503 17.5137 17.6925 17.7290 17.8332 18.0723 18.1519 18.3087 18.3721 18.6149 18.7209 18.9390 18.9802 19.0466 19.1698 19.3365 19.4066 19.5268 19.5789 19.6629 19.7739 19.8646 20.1286 20.1958 20.2649 20.3925 20.4394 20.6335 20.6934 20.7095 20.8386 20.9775 21.0610 21.2173 21.3282 21.4676 21.6380 -13.7017 -11.7335 -8.0169 -7.4179 -6.7941 -6.3118 -5.7467 -5.3105 -5.0574 -4.9715 -4.9587 -4.7986 -4.7769 -4.7648 -4.6244 -4.5831 -4.5449 -4.4928 -4.3827 -4.3521 -4.3200 -4.2790 -4.2131 -4.1496 -4.1024 -4.0698 -4.0506 -4.0355 -3.9942 -3.9549 -3.8699 -3.8648 -3.8451 -3.7927 -3.7408 -3.7321 -3.6899 -3.6707 -3.6414 -3.6118 -3.5178 -3.4980 -3.4565 -3.4487 -3.4277 -3.3613 -3.3031 -3.2943 -3.2868 -3.2829 -3.2335 -3.2209 -3.2170 -3.1685 -3.1419 -3.1181 -3.1096 -3.0776 -3.0391 -3.0317 -2.9967 -2.9806 -2.9380 -2.8665 -2.8400 -2.8091 -2.7973 -2.7903 -2.7571 -2.7412 -2.7128 -2.6672 -2.6638 -2.6580 -2.6035 -2.5976 -2.5330 -2.5052 -2.4891 -2.4487 -2.4419 -2.3686 -2.2810 -2.2700 -2.2579 -2.2366 -2.2142 -2.1765 -2.1457 -1.8559 -1.6365 -1.3193 -1.2038 -0.9256 -0.7742 -0.5735 -0.4598 -0.0933 0.4034 0.6074 1.3478 1.4276 2.1222 2.8433 3.5289 3.8671 4.6912 5.0645 5.1714 5.2256 5.5006 5.6850 5.8590 5.9506 6.0756 6.3795 6.5752 6.7340 6.9302 7.0280 7.1053 7.4171 7.7820 7.8747 7.9432 8.0635 8.1898 8.3650 8.5962 8.7485 8.9250 9.0611 9.1973 9.3152 9.5045 9.5113 9.6057 9.8077 10.0303 10.0814 10.3698 10.4835 10.5716 10.8248 10.9622 11.2023 11.2842 11.5265 11.6034 11.7771 11.8086 11.9202 12.0555 12.3509 12.4896 12.5769 12.7290 12.8234 13.0979 13.2224 13.3480 13.5093 13.8733 14.0904 14.1920 14.4194 14.5040 14.7646 14.8021 14.8875 14.9269 15.1643 15.3335 15.5022 15.5466 15.7030 15.8677 15.9714 16.1667 16.1923 16.3513 16.4024 16.5514 16.8088 16.8936 16.9686 17.0758 17.2594 17.3639 17.4902 17.6322 17.6804 17.7621 17.8460 18.0799 18.1763 18.4822 18.5288 18.6058 18.7098 18.7475 18.8970 19.0194 19.1425 19.2665 19.3337 19.3601 19.5236 19.6741 19.7267 19.8215 19.9030 20.0024 20.1038 20.2523 20.4059 20.4948 20.6536 20.7934 20.9623 21.0758 21.2026 21.2328 21.3675 -13.6993 -11.7207 -8.0523 -7.4443 -6.8065 -6.3583 -5.8068 -5.3650 -4.9916 -4.9660 -4.8878 -4.7877 -4.7706 -4.7151 -4.6191 -4.5794 -4.5433 -4.5042 -4.3895 -4.3668 -4.2951 -4.2890 -4.2345 -4.1692 -4.0970 -4.0741 -4.0560 -4.0272 -3.9800 -3.9424 -3.8698 -3.8438 -3.8139 -3.8023 -3.7482 -3.7313 -3.6874 -3.6619 -3.6437 -3.5757 -3.4912 -3.4684 -3.4587 -3.4421 -3.4077 -3.3543 -3.3289 -3.3042 -3.2865 -3.2770 -3.2618 -3.2269 -3.2131 -3.1965 -3.1350 -3.1293 -3.1004 -3.0570 -3.0477 -3.0251 -2.9947 -2.9756 -2.9590 -2.8660 -2.8372 -2.8269 -2.7990 -2.7906 -2.7663 -2.7442 -2.6844 -2.6815 -2.6607 -2.6342 -2.6154 -2.5939 -2.5292 -2.5118 -2.4933 -2.4600 -2.4268 -2.3790 -2.2747 -2.2655 -2.2596 -2.2502 -2.1949 -2.1712 -2.1530 -1.8654 -1.5491 -1.3624 -1.1957 -0.8558 -0.8253 -0.5787 -0.3677 -0.1160 0.2599 0.8007 1.1590 1.4283 2.1267 2.9636 3.3531 3.8425 4.7044 4.9705 5.1164 5.2971 5.4815 5.5954 5.8262 5.9711 6.1430 6.3545 6.6219 6.7230 6.9739 7.0221 7.1488 7.4141 7.6728 7.7892 7.8802 7.9805 8.2275 8.3768 8.5235 8.6876 9.0422 9.1191 9.2179 9.3164 9.4003 9.5449 9.6446 9.8470 9.9684 10.1866 10.3069 10.5761 10.6111 10.8101 11.0414 11.1817 11.3280 11.5072 11.5410 11.7509 11.8252 11.9667 12.2416 12.3284 12.4878 12.5249 12.7147 12.9107 13.0737 13.1755 13.2278 13.4972 13.9348 14.1568 14.2721 14.4437 14.6586 14.6873 14.7948 14.8671 14.9325 15.0958 15.3147 15.5154 15.6621 15.7922 15.9653 16.0492 16.1385 16.2101 16.3336 16.3834 16.6263 16.7542 16.7891 16.9722 17.0768 17.2496 17.3787 17.5037 17.6376 17.7135 17.8239 17.8731 18.0653 18.1501 18.4121 18.5051 18.6054 18.6928 18.9126 18.9492 19.0116 19.1556 19.2228 19.2813 19.4295 19.5364 19.5986 19.7033 19.8599 19.9713 20.0615 20.1654 20.2182 20.3129 20.4316 20.5799 20.7866 20.9352 21.0004 21.0265 21.1830 21.2685 -13.7513 -11.7504 -9.0675 -8.1957 -6.9004 -5.8036 -5.4517 -5.3156 -5.2043 -5.1688 -5.1334 -5.0723 -5.0639 -4.8968 -4.8675 -4.7128 -4.6965 -4.6824 -4.6698 -4.6369 -4.5772 -4.5029 -4.4303 -4.3205 -4.2332 -4.0485 -3.9197 -3.8351 -3.7613 -3.7035 -3.6619 -3.6235 -3.5966 -3.5900 -3.5779 -3.5590 -3.5227 -3.5008 -3.4883 -3.4614 -3.4562 -3.4375 -3.4201 -3.4094 -3.4013 -3.3512 -3.3442 -3.2515 -3.2190 -3.1998 -3.1568 -3.1280 -3.0904 -3.0524 -3.0071 -2.9281 -2.8479 -2.8417 -2.7943 -2.7287 -2.7076 -2.6826 -2.6480 -2.6311 -2.5885 -2.5526 -2.5086 -2.4882 -2.4794 -2.4270 -2.4098 -2.3718 -2.3610 -2.3516 -2.3438 -2.3237 -2.3102 -2.2811 -2.2743 -2.2693 -2.2457 -2.2354 -2.2153 -2.2005 -2.1685 -2.1274 -2.1076 -2.0885 -1.8870 -1.5447 -1.3023 -1.1086 -1.0769 -0.8599 -0.7074 -0.5578 -0.3164 -0.0785 0.1745 0.7429 0.7960 1.3797 1.6167 1.7544 2.2650 3.2203 3.5586 3.7182 3.8989 4.1085 4.2685 4.3646 4.5858 5.0745 5.1575 5.3011 5.4582 6.0081 6.3080 6.5753 6.7405 6.9140 7.0332 7.2655 7.6652 7.9206 7.9946 8.2676 8.3530 8.4957 8.9832 9.1532 9.4837 9.5576 9.6730 9.8788 10.0761 10.2081 10.2429 10.4310 10.7784 11.0239 11.3068 11.3787 11.4669 11.5631 11.7630 11.9200 11.9599 12.1701 12.2586 12.4122 12.5181 12.6352 12.7876 12.9095 13.0159 13.0856 13.2954 13.4410 13.6925 13.8673 14.0504 14.1315 14.2821 14.4300 14.5979 14.6594 14.8344 15.0182 15.1816 15.3778 15.5531 15.7637 15.8943 16.0754 16.2722 16.4017 16.5084 16.6247 16.7294 16.9437 17.0061 17.1691 17.4515 17.5848 17.7381 17.9060 18.0352 18.1766 18.3164 18.3996 18.5138 18.5792 18.6570 18.7994 19.0446 19.1213 19.2232 19.4066 19.4383 19.4726 19.5660 19.6660 19.6908 19.8235 19.8945 19.9394 20.0655 20.2190 20.2678 20.3251 20.4218 20.4817 20.5643 20.6309 20.7598 20.8607 20.9303 21.0803 21.1996 21.3375 21.4655 21.5472 -13.7284 -11.7467 -8.7766 -7.9588 -6.7266 -5.7165 -5.4954 -5.4360 -5.2619 -5.1729 -5.1225 -4.9608 -4.9240 -4.8972 -4.7990 -4.6774 -4.6081 -4.5989 -4.5868 -4.5555 -4.4723 -4.4305 -4.3510 -4.2430 -4.1979 -4.0678 -3.9889 -3.9078 -3.8423 -3.7662 -3.7417 -3.7223 -3.6581 -3.6405 -3.5959 -3.5764 -3.5374 -3.5238 -3.5037 -3.4746 -3.4645 -3.4411 -3.4248 -3.4121 -3.3809 -3.3561 -3.3490 -3.3116 -3.3026 -3.2845 -3.2401 -3.1944 -3.1142 -3.1027 -3.0237 -2.9980 -2.9736 -2.9112 -2.8985 -2.8433 -2.8123 -2.7612 -2.7262 -2.7112 -2.6781 -2.6649 -2.6535 -2.6198 -2.6005 -2.5902 -2.5133 -2.4844 -2.4527 -2.4419 -2.4287 -2.4194 -2.3938 -2.3656 -2.3292 -2.3129 -2.3043 -2.2974 -2.2888 -2.2420 -2.2069 -2.1969 -2.1852 -2.0722 -1.8941 -1.7708 -1.6081 -1.3935 -1.2927 -1.1723 -1.0241 -0.4502 -0.2267 0.2691 0.3409 0.6528 1.1213 1.5725 1.8591 2.1304 2.6937 3.5675 4.0297 4.1460 4.3582 4.4933 4.6998 4.8505 5.0959 5.3261 5.5193 5.7066 5.8037 6.3095 6.4179 6.7140 7.0007 7.1739 7.2937 7.5343 7.9233 8.0083 8.1045 8.3585 8.5523 8.7071 8.8369 8.9619 9.1401 9.2177 9.4423 9.6615 10.0100 10.1570 10.4611 10.5056 10.6843 10.8802 11.0353 11.2987 11.4059 11.5295 11.6531 11.7228 11.8140 11.9225 12.0119 12.2910 12.3906 12.4931 12.7167 12.8411 12.9509 13.1218 13.2878 13.4061 13.5239 13.7607 13.8733 13.9653 14.3196 14.4413 14.5910 14.6638 14.7699 14.8945 15.0837 15.3062 15.4466 15.4953 15.6138 15.8613 15.9256 16.0316 16.1094 16.4992 16.5608 16.6680 16.7979 16.8779 17.0316 17.1323 17.2987 17.4370 17.5480 17.6571 17.7231 17.9935 18.1132 18.3125 18.3932 18.5475 18.6671 18.9222 18.9720 19.1204 19.1504 19.2702 19.3920 19.4688 19.5827 19.6988 19.8521 19.9370 20.0737 20.1875 20.3618 20.4898 20.6657 20.7311 20.8128 20.9216 20.9949 21.0496 21.1692 21.2505 21.4358 21.4725 21.7175 21.7827 -13.7273 -11.7412 -8.7822 -7.9707 -6.7418 -5.7826 -5.4843 -5.4379 -5.2683 -5.1743 -5.0913 -4.9928 -4.9228 -4.8486 -4.7481 -4.6866 -4.6159 -4.6068 -4.5917 -4.5511 -4.4762 -4.4051 -4.3644 -4.2661 -4.1932 -4.0957 -3.9372 -3.9135 -3.8405 -3.7743 -3.7487 -3.6947 -3.6780 -3.6394 -3.5938 -3.5586 -3.5391 -3.5245 -3.5157 -3.4869 -3.4590 -3.4298 -3.4250 -3.4067 -3.3830 -3.3596 -3.3481 -3.3157 -3.2891 -3.2772 -3.2457 -3.1820 -3.1092 -3.0943 -3.0442 -3.0258 -2.9296 -2.9233 -2.8892 -2.8571 -2.8101 -2.7621 -2.7174 -2.7066 -2.6772 -2.6643 -2.6540 -2.6328 -2.6251 -2.5637 -2.5169 -2.4832 -2.4491 -2.4462 -2.4274 -2.4252 -2.3784 -2.3591 -2.3429 -2.3260 -2.3077 -2.2948 -2.2877 -2.2438 -2.2024 -2.1988 -2.1831 -2.0623 -1.8936 -1.7737 -1.6099 -1.3962 -1.2939 -1.1628 -0.9346 -0.4203 -0.1807 0.1609 0.3178 0.7675 1.1748 1.2767 1.8296 2.2843 2.7376 3.4242 3.9474 4.2234 4.3719 4.4982 4.6161 4.8326 5.0412 5.3603 5.5918 5.6887 5.8083 6.2074 6.4700 6.8166 7.0300 7.2187 7.3450 7.5091 7.7919 8.0066 8.2912 8.3571 8.4506 8.6295 8.8370 8.9820 9.0838 9.3141 9.4590 9.6818 9.8847 10.1260 10.3242 10.5290 10.6791 10.9532 11.1079 11.1890 11.4686 11.5182 11.6184 11.7842 11.9149 11.9387 12.1176 12.2369 12.3319 12.5457 12.7170 12.8194 12.9670 13.0718 13.2364 13.4342 13.5831 13.7475 13.8598 14.0714 14.3223 14.4006 14.4956 14.7152 14.8109 14.9246 15.1540 15.2019 15.4181 15.4601 15.5994 15.8237 15.9626 16.0485 16.2221 16.4051 16.6039 16.6857 16.7401 16.8879 17.0936 17.1718 17.3273 17.4747 17.5458 17.6364 17.7318 18.0623 18.1532 18.2810 18.3867 18.5151 18.7279 18.8193 18.8867 19.0073 19.2378 19.3352 19.4036 19.5901 19.6400 19.7694 19.8243 19.9402 20.0552 20.2025 20.3381 20.4631 20.6233 20.7102 20.7959 20.9473 21.0037 21.0379 21.2021 21.2776 21.4136 21.5867 21.6296 21.7134 -13.7024 -11.7385 -8.2401 -7.5564 -6.5017 -6.1640 -5.6174 -5.5197 -5.3762 -5.0566 -4.9950 -4.8502 -4.7521 -4.7263 -4.6638 -4.5948 -4.4971 -4.4549 -4.4467 -4.4225 -4.3537 -4.2993 -4.2205 -4.1534 -4.1118 -4.0760 -4.0566 -4.0200 -3.9621 -3.9110 -3.8642 -3.8335 -3.8079 -3.7627 -3.7295 -3.7103 -3.6705 -3.6419 -3.5849 -3.5408 -3.5236 -3.4813 -3.4515 -3.4362 -3.4160 -3.3887 -3.3419 -3.3125 -3.3026 -3.2850 -3.2756 -3.1946 -3.1776 -3.1539 -3.1059 -3.0863 -3.0668 -3.0409 -3.0197 -2.9885 -2.9833 -2.9633 -2.9163 -2.8580 -2.8285 -2.7729 -2.7539 -2.7376 -2.7169 -2.6930 -2.6549 -2.6175 -2.6078 -2.5806 -2.5484 -2.5135 -2.4867 -2.4521 -2.4028 -2.3607 -2.3544 -2.3215 -2.3052 -2.2934 -2.2709 -2.2342 -2.2226 -2.1958 -2.1092 -1.9355 -1.7248 -1.4936 -1.3676 -1.2241 -1.0726 -0.5251 -0.3108 0.4472 0.5367 0.8731 1.5211 1.6120 2.3602 2.6811 2.9017 3.6031 4.1791 4.5363 4.8455 5.0006 5.3489 5.6144 5.7345 5.9046 6.2281 6.3656 6.5363 6.6945 6.7392 6.9921 7.0963 7.1455 7.6341 7.8300 7.8785 8.0264 8.1372 8.2856 8.4110 8.5682 8.8341 9.0655 9.2303 9.3953 9.4601 9.8063 9.8889 10.0022 10.1325 10.3233 10.6115 10.7926 10.8855 11.0191 11.1102 11.2044 11.3825 11.6693 11.7578 11.9654 12.1105 12.3550 12.4413 12.5325 12.6415 12.7515 12.9629 13.0254 13.2117 13.3347 13.4860 13.5649 13.7361 13.8655 13.9982 14.2357 14.3352 14.4151 14.5800 14.6192 14.8895 14.9586 15.0613 15.1118 15.2401 15.4202 15.6039 15.8435 15.9697 16.0569 16.1150 16.2129 16.4378 16.6207 16.7035 16.7880 16.9910 17.1487 17.2909 17.3662 17.5748 17.6758 17.7643 17.9631 18.0403 18.1928 18.3481 18.4354 18.5923 18.7026 18.8107 18.8917 19.0892 19.3094 19.5041 19.5921 19.6446 19.8038 19.9510 19.9945 20.1702 20.2710 20.3123 20.5071 20.5929 20.8277 20.8833 21.0310 21.0963 21.2815 21.4015 21.4792 21.5846 21.6859 -13.7004 -11.7284 -8.2598 -7.5825 -6.5425 -6.1766 -5.6771 -5.5670 -5.3169 -5.0554 -4.9615 -4.7752 -4.7433 -4.7209 -4.6256 -4.6035 -4.5011 -4.4725 -4.4559 -4.4211 -4.3241 -4.2807 -4.2534 -4.1914 -4.1098 -4.0869 -4.0396 -3.9899 -3.9614 -3.9290 -3.8644 -3.8501 -3.8090 -3.7611 -3.7370 -3.6926 -3.6734 -3.6217 -3.5857 -3.5380 -3.4975 -3.4649 -3.4581 -3.4484 -3.3987 -3.3534 -3.3328 -3.3165 -3.2950 -3.2814 -3.2550 -3.2153 -3.1839 -3.1655 -3.1220 -3.1014 -3.0634 -3.0377 -3.0272 -2.9917 -2.9771 -2.9533 -2.9310 -2.8638 -2.8275 -2.7772 -2.7560 -2.7343 -2.7088 -2.6902 -2.6575 -2.6207 -2.6014 -2.5844 -2.5547 -2.5178 -2.4784 -2.4500 -2.3977 -2.3738 -2.3379 -2.3214 -2.3047 -2.2998 -2.2651 -2.2318 -2.2210 -2.2000 -2.1335 -1.8968 -1.7259 -1.4986 -1.3649 -1.2457 -0.9985 -0.5872 -0.1847 0.3660 0.5753 0.9015 1.3452 1.8497 2.1650 2.7174 2.9087 3.5764 4.1587 4.4843 4.7873 4.9979 5.2346 5.4952 5.7359 6.0403 6.1912 6.4873 6.5325 6.6369 6.7644 6.9359 7.1390 7.2182 7.4566 7.7867 7.8822 7.9578 8.1347 8.3835 8.5207 8.6231 8.9038 8.9594 9.1635 9.3675 9.5800 9.7047 9.8703 10.0274 10.1986 10.4334 10.5934 10.8020 10.9059 10.9769 11.0748 11.2087 11.3189 11.6256 11.6635 12.0233 12.2274 12.2695 12.5549 12.6218 12.7041 12.7949 12.9604 13.1016 13.1935 13.3468 13.5168 13.6242 13.7695 13.8432 13.9363 14.2046 14.3657 14.4020 14.4874 14.6826 14.7875 14.9564 15.0584 15.2468 15.3297 15.4293 15.5450 15.7110 15.8861 15.9853 16.1328 16.2247 16.4370 16.5967 16.6881 16.8224 17.0087 17.2582 17.3218 17.4094 17.4558 17.6537 17.8306 17.8974 18.0066 18.2471 18.3051 18.4835 18.6657 18.7375 18.8164 19.0322 19.2732 19.3346 19.4868 19.5981 19.7485 19.8433 19.9767 20.0532 20.1142 20.1822 20.3227 20.4444 20.6528 20.7606 20.8370 20.9444 21.1035 21.2449 21.3210 21.3795 21.4872 21.6624 -13.6932 -11.7314 -7.7970 -7.1964 -6.9381 -6.1920 -5.8261 -5.5801 -5.2896 -5.0316 -4.9585 -4.6702 -4.6302 -4.5928 -4.5614 -4.5480 -4.4620 -4.4471 -4.3313 -4.2799 -4.2577 -4.2388 -4.2060 -4.1856 -4.1260 -4.1047 -4.0952 -4.0418 -4.0158 -3.9442 -3.9319 -3.9170 -3.8907 -3.8178 -3.7748 -3.7481 -3.7258 -3.6917 -3.6502 -3.6357 -3.5873 -3.5556 -3.5010 -3.4766 -3.4553 -3.4382 -3.4228 -3.3579 -3.3467 -3.2882 -3.2763 -3.2425 -3.2344 -3.2184 -3.1941 -3.1490 -3.0995 -3.0230 -3.0030 -2.9876 -2.9658 -2.9349 -2.9088 -2.8853 -2.8727 -2.8513 -2.8168 -2.7875 -2.7792 -2.7300 -2.7103 -2.6492 -2.6314 -2.6262 -2.5966 -2.5784 -2.5387 -2.5000 -2.4755 -2.4607 -2.4225 -2.3749 -2.3180 -2.3081 -2.2901 -2.2636 -2.2460 -2.1953 -2.1871 -1.8181 -1.6743 -1.6396 -1.4078 -1.2518 -1.0733 -0.4832 -0.3223 0.4422 0.6510 0.7930 1.4358 1.8777 2.6377 2.7250 3.2517 4.3181 4.5230 4.6752 4.9853 5.3163 5.4083 5.4795 5.6442 5.8096 6.0382 6.2486 6.4723 6.7279 7.0780 7.2147 7.3557 7.5686 7.6993 7.7686 8.0719 8.2881 8.4114 8.5435 8.6294 8.8469 9.0671 9.2963 9.3613 9.5162 9.6145 9.8810 9.9853 10.0874 10.1641 10.2894 10.5578 10.6210 10.7678 10.8643 10.9487 11.0512 11.3142 11.4249 11.5910 11.6978 11.8134 11.9847 12.0935 12.2044 12.5278 12.6877 12.9227 13.0600 13.1683 13.3284 13.5087 13.5320 13.6347 13.8078 13.9210 14.0742 14.0917 14.3447 14.5913 14.6602 14.8134 14.8485 14.9690 15.0690 15.2552 15.3807 15.4692 15.5218 15.6777 15.9739 16.0622 16.2214 16.3142 16.5079 16.6639 16.7845 16.8915 17.0007 17.1041 17.2314 17.3500 17.4451 17.5852 17.7731 17.8743 18.0148 18.2940 18.4451 18.5531 18.6440 18.7562 18.8610 19.0545 19.1035 19.3806 19.5258 19.6003 19.7924 19.9211 20.0607 20.1388 20.3280 20.4640 20.5248 20.5730 20.6812 20.7358 20.8365 20.9544 21.0443 21.1643 21.2890 21.3930 21.4621 -13.6912 -11.7212 -7.8418 -7.2014 -6.9537 -6.2587 -5.8266 -5.5675 -5.3344 -5.0524 -4.7663 -4.6993 -4.6176 -4.5967 -4.5647 -4.5018 -4.4849 -4.4536 -4.3315 -4.3043 -4.2723 -4.2283 -4.1979 -4.1831 -4.1434 -4.1139 -4.0762 -4.0539 -4.0115 -3.9332 -3.9275 -3.9146 -3.8930 -3.8366 -3.7739 -3.7401 -3.7019 -3.6698 -3.6631 -3.6331 -3.5616 -3.5169 -3.4863 -3.4701 -3.4577 -3.4336 -3.4086 -3.3714 -3.3401 -3.3205 -3.2768 -3.2560 -3.2387 -3.2198 -3.1986 -3.1619 -3.1009 -3.0177 -3.0079 -2.9916 -2.9624 -2.9342 -2.9157 -2.8821 -2.8593 -2.8314 -2.8261 -2.8120 -2.7815 -2.7295 -2.7108 -2.6473 -2.6340 -2.6147 -2.6008 -2.5658 -2.5486 -2.4936 -2.4865 -2.4545 -2.4152 -2.3786 -2.3130 -2.3065 -2.2983 -2.2801 -2.2225 -2.2030 -2.1846 -1.8494 -1.6845 -1.5479 -1.4155 -1.2512 -1.1140 -0.4882 -0.1526 0.2616 0.5564 1.0325 1.3844 1.9117 2.3974 2.7514 3.4493 4.3170 4.3495 4.5870 4.8702 5.3161 5.4198 5.5952 5.6664 5.7675 5.9570 6.3158 6.5477 6.7330 7.1328 7.2278 7.3472 7.5232 7.6449 7.7757 8.0058 8.2069 8.3182 8.4891 8.6764 8.7609 9.0292 9.1537 9.4985 9.5899 9.6235 9.8127 9.9732 10.0918 10.1757 10.4200 10.6405 10.7300 10.8220 10.8655 10.9818 11.1789 11.2881 11.4040 11.5678 11.7070 11.8422 12.0026 12.0569 12.3222 12.5083 12.6894 12.8739 12.9284 13.2072 13.2903 13.5558 13.6749 13.7527 13.8347 13.8767 13.9678 14.2480 14.4307 14.5590 14.6515 14.8282 14.8861 14.9940 15.0054 15.1727 15.2808 15.3646 15.5082 15.7319 15.9415 16.0519 16.1616 16.2128 16.4898 16.6302 16.7380 16.8445 16.9960 17.1270 17.2749 17.3955 17.4848 17.6701 17.8469 18.0300 18.1186 18.2604 18.4018 18.5782 18.6994 18.7912 18.9380 19.0369 19.2176 19.3548 19.5173 19.6257 19.7729 19.8807 20.0243 20.1922 20.2332 20.4390 20.5176 20.5948 20.6281 20.7637 20.8267 20.9682 21.0695 21.2077 21.2588 21.3723 21.4984 -13.7078 -11.7306 -8.2374 -7.5553 -6.5032 -6.1628 -5.6200 -5.5205 -5.3702 -5.0645 -4.9869 -4.8526 -4.7472 -4.7278 -4.6418 -4.6110 -4.4952 -4.4577 -4.4450 -4.4218 -4.3318 -4.3052 -4.2153 -4.1647 -4.1110 -4.0793 -4.0488 -4.0064 -3.9636 -3.9305 -3.8668 -3.8341 -3.8090 -3.7616 -3.7343 -3.6903 -3.6683 -3.6514 -3.5897 -3.5418 -3.5275 -3.4809 -3.4539 -3.4322 -3.4175 -3.3879 -3.3461 -3.3171 -3.2937 -3.2817 -3.2710 -3.2128 -3.1797 -3.1506 -3.0952 -3.0902 -3.0686 -3.0472 -3.0118 -2.9870 -2.9792 -2.9603 -2.9443 -2.8432 -2.8279 -2.7681 -2.7640 -2.7392 -2.7222 -2.6732 -2.6528 -2.6278 -2.6077 -2.5905 -2.5455 -2.5273 -2.4818 -2.4377 -2.4037 -2.3753 -2.3541 -2.3241 -2.3061 -2.2905 -2.2640 -2.2424 -2.2178 -2.1959 -2.1175 -1.9059 -1.7039 -1.5051 -1.4363 -1.2127 -1.0322 -0.4587 -0.4103 0.3819 0.5653 0.8594 1.5242 1.6105 2.3735 2.7087 2.9314 3.5812 4.1471 4.5448 4.8598 4.9872 5.2777 5.5845 5.8548 5.9882 6.2035 6.2363 6.5273 6.6674 6.8021 7.0414 7.1426 7.2890 7.5671 7.6976 7.8035 7.9376 8.1139 8.2360 8.4132 8.6671 8.7594 9.1896 9.3140 9.6054 9.6674 9.7312 9.8990 10.0691 10.2094 10.2537 10.4583 10.6771 10.7708 10.9509 11.0214 11.3495 11.3945 11.6839 11.8048 11.9436 12.1872 12.3191 12.3952 12.5358 12.6936 12.8842 13.0523 13.0765 13.2123 13.3159 13.4416 13.6125 13.7532 13.8773 13.9596 14.0860 14.2690 14.4195 14.4589 14.6061 14.7617 15.0115 15.0802 15.1793 15.2424 15.4617 15.5592 15.7944 15.9809 16.0550 16.2105 16.2634 16.4549 16.5621 16.6513 16.8325 16.9206 17.1390 17.2467 17.4241 17.5720 17.7109 17.8368 17.8808 18.0767 18.1714 18.3208 18.3867 18.4969 18.6611 18.8758 19.0347 19.1282 19.3092 19.3288 19.4976 19.6006 19.7889 19.9417 19.9836 20.1166 20.2891 20.3905 20.4619 20.6500 20.8430 20.9864 21.0517 21.1853 21.2973 21.3577 21.4532 21.4936 21.5731 -13.7067 -11.7250 -8.2477 -7.5695 -6.5202 -6.1808 -5.6552 -5.5672 -5.2648 -5.1208 -4.9636 -4.7963 -4.7521 -4.7174 -4.6740 -4.5926 -4.5041 -4.4693 -4.4444 -4.4121 -4.3241 -4.2924 -4.2385 -4.1790 -4.1114 -4.0661 -4.0422 -4.0027 -3.9554 -3.9267 -3.8557 -3.8353 -3.8043 -3.7730 -3.7152 -3.6984 -3.6784 -3.6477 -3.5857 -3.5436 -3.4951 -3.4620 -3.4471 -3.4362 -3.4166 -3.3797 -3.3575 -3.3243 -3.3086 -3.2781 -3.2573 -3.2321 -3.1798 -3.1451 -3.1181 -3.0835 -3.0631 -3.0425 -3.0178 -2.9924 -2.9770 -2.9627 -2.9447 -2.8463 -2.8204 -2.7686 -2.7576 -2.7407 -2.7283 -2.6750 -2.6478 -2.6322 -2.6026 -2.5870 -2.5637 -2.5125 -2.4934 -2.4337 -2.3954 -2.3760 -2.3262 -2.3216 -2.3079 -2.3001 -2.2693 -2.2336 -2.2176 -2.2006 -2.1460 -1.8509 -1.7233 -1.4952 -1.4327 -1.2461 -0.9958 -0.6141 -0.0305 0.0801 0.6104 0.8819 1.3684 1.9178 2.2157 2.5798 2.9329 3.8160 3.9562 4.6232 4.7361 4.9636 5.2728 5.6639 5.7500 5.9761 6.1804 6.3454 6.6031 6.6988 6.8272 6.9476 7.1583 7.3161 7.4998 7.6709 7.8261 7.9479 8.1429 8.2307 8.3305 8.6479 8.9128 9.1047 9.2320 9.5154 9.6061 9.7870 9.8944 10.0195 10.2156 10.3533 10.4924 10.6191 10.7767 10.9270 11.1502 11.3267 11.4787 11.5921 11.7343 11.8938 12.1455 12.3514 12.5052 12.6597 12.7532 12.8348 12.9707 13.1221 13.2177 13.3854 13.5379 13.6043 13.7209 13.9186 13.9924 14.1605 14.2396 14.3221 14.5396 14.6834 14.7869 14.9751 15.0109 15.1294 15.2595 15.4343 15.6479 15.7620 15.8027 16.0531 16.1714 16.3261 16.3988 16.6256 16.7408 16.8343 16.9681 17.1004 17.1547 17.4767 17.5278 17.7735 17.8111 17.8975 18.0085 18.1593 18.2780 18.4359 18.5676 18.7267 18.9287 19.1063 19.2028 19.2356 19.4017 19.5254 19.6338 19.7296 19.9170 19.9600 20.1274 20.2881 20.3469 20.4007 20.6120 20.7981 20.9465 21.1280 21.1701 21.3057 21.3308 21.4726 21.5236 21.6501 -13.7350 -11.7373 -8.7749 -7.9567 -6.7261 -5.7116 -5.5007 -5.4330 -5.2690 -5.1702 -5.1105 -4.9597 -4.9450 -4.9005 -4.7683 -4.6768 -4.6155 -4.6023 -4.5849 -4.5584 -4.4645 -4.4302 -4.3416 -4.2533 -4.1905 -4.0707 -3.9577 -3.9060 -3.8533 -3.7758 -3.7383 -3.7119 -3.6710 -3.6346 -3.6024 -3.5749 -3.5352 -3.5233 -3.5138 -3.4809 -3.4565 -3.4374 -3.4242 -3.4125 -3.3805 -3.3553 -3.3452 -3.3199 -3.2970 -3.2841 -3.2677 -3.1749 -3.1107 -3.1018 -3.0252 -2.9970 -2.9875 -2.9069 -2.8941 -2.8632 -2.8074 -2.7716 -2.7223 -2.6998 -2.6824 -2.6664 -2.6512 -2.6232 -2.6111 -2.5869 -2.5107 -2.4941 -2.4517 -2.4370 -2.4319 -2.4191 -2.3865 -2.3624 -2.3410 -2.3290 -2.3022 -2.2970 -2.2889 -2.2621 -2.2089 -2.1967 -2.1847 -2.0399 -1.8963 -1.7462 -1.5980 -1.4118 -1.2766 -1.1858 -0.9857 -0.5321 -0.2368 0.2712 0.3003 0.5969 1.1132 1.6449 1.9030 2.1346 2.6925 3.5159 4.0238 4.2026 4.3586 4.5281 4.6564 4.8201 5.1229 5.4116 5.4895 5.6510 5.7927 6.3136 6.5160 6.7416 6.8550 7.1244 7.3189 7.5495 7.7659 8.0236 8.2504 8.4094 8.5790 8.7361 8.8473 9.0017 9.0421 9.2393 9.4580 9.6787 10.0447 10.1891 10.3253 10.5357 10.7150 10.7767 11.1282 11.1896 11.3303 11.5781 11.6506 11.8004 11.9178 11.9636 12.1229 12.1834 12.5007 12.6585 12.7864 12.8339 12.9919 13.0996 13.3075 13.4317 13.5696 13.6798 13.8659 13.9748 14.2491 14.3883 14.5620 14.6734 14.7427 14.8763 14.9946 15.2084 15.3588 15.4505 15.5636 15.7864 15.9222 16.1236 16.2573 16.4589 16.5693 16.6294 16.7020 16.9709 17.0414 17.1672 17.2141 17.3741 17.6241 17.6677 17.8696 17.9958 18.1358 18.1914 18.3004 18.6278 18.7943 18.8665 18.9712 19.0228 19.1067 19.2320 19.4183 19.4452 19.5721 19.7077 19.8067 19.9095 20.0006 20.1404 20.2781 20.3371 20.5519 20.7122 20.7823 20.9127 20.9621 21.0754 21.1713 21.3126 21.3420 21.5478 21.6865 21.7240 -13.7143 -11.7459 -8.6437 -7.8640 -6.6753 -5.9333 -5.6707 -5.2892 -5.1874 -5.0847 -5.0640 -4.9508 -4.9317 -4.8203 -4.7585 -4.6230 -4.6115 -4.5884 -4.5530 -4.5278 -4.4432 -4.3721 -4.3301 -4.2251 -4.1789 -4.0873 -3.9910 -3.9349 -3.8659 -3.8264 -3.7616 -3.7323 -3.6960 -3.6648 -3.6126 -3.6053 -3.5760 -3.5725 -3.4981 -3.4946 -3.4871 -3.4501 -3.4207 -3.3931 -3.3733 -3.3655 -3.3333 -3.3170 -3.2874 -3.2773 -3.2521 -3.2297 -3.1232 -3.0897 -3.0661 -3.0508 -3.0061 -2.9684 -2.9163 -2.8847 -2.8500 -2.8102 -2.8022 -2.7711 -2.7282 -2.7050 -2.6768 -2.6603 -2.6119 -2.5768 -2.5637 -2.5272 -2.5011 -2.4949 -2.4881 -2.4510 -2.4390 -2.4178 -2.3951 -2.3818 -2.2979 -2.2836 -2.2721 -2.2653 -2.2245 -2.2140 -2.1944 -2.1643 -2.1539 -2.0007 -1.4546 -1.2756 -1.0949 -0.8418 -0.7807 -0.6226 -0.2753 -0.1959 0.1685 0.6319 1.0866 1.4374 2.2134 2.6893 2.8727 3.6838 3.9899 4.2048 4.4389 4.5571 4.7927 4.9477 5.3700 5.4548 5.7784 5.8546 6.1463 6.3643 6.7037 6.9391 7.0488 7.3421 7.4905 7.6465 7.8117 8.0705 8.2710 8.3659 8.5908 8.7349 8.7851 9.0507 9.2643 9.3925 9.4547 9.5754 9.7559 9.9098 10.1398 10.3058 10.3999 10.6073 10.8382 10.9464 10.9712 11.2226 11.4050 11.6127 11.7441 11.9415 12.0106 12.2649 12.3352 12.5860 12.7680 12.9433 13.1326 13.2529 13.4009 13.5203 13.6779 13.7423 13.9548 14.1325 14.2725 14.4182 14.5717 14.6793 14.8249 14.9680 15.0278 15.0412 15.3472 15.4994 15.5754 15.7062 15.7920 15.8976 16.0392 16.2985 16.5787 16.7780 16.8458 16.9334 17.0191 17.1116 17.3734 17.5116 17.5687 17.7724 17.8835 18.0204 18.1117 18.2414 18.2851 18.4583 18.6137 18.8120 18.9378 19.0805 19.1901 19.2409 19.3136 19.3858 19.4432 19.6093 19.7277 19.8991 19.9596 20.0267 20.1827 20.2246 20.2808 20.4015 20.4975 20.5443 20.6843 20.7354 20.9059 20.9957 21.1440 21.2141 21.4144 21.6442 -13.6945 -11.7429 -8.2535 -7.5728 -6.5194 -6.1735 -5.6586 -5.5675 -5.2780 -5.1185 -4.9641 -4.7990 -4.7539 -4.7244 -4.6800 -4.5936 -4.5053 -4.4613 -4.4496 -4.4146 -4.3484 -4.2864 -4.2455 -4.1570 -4.1129 -4.0680 -4.0541 -4.0034 -3.9593 -3.9232 -3.8562 -3.8260 -3.8045 -3.7622 -3.7200 -3.7089 -3.6773 -3.6489 -3.5937 -3.5435 -3.4963 -3.4596 -3.4450 -3.4387 -3.4146 -3.3837 -3.3454 -3.3167 -3.3105 -3.2850 -3.2670 -3.2123 -3.1768 -3.1425 -3.1194 -3.0858 -3.0689 -3.0417 -3.0182 -2.9953 -2.9757 -2.9573 -2.9073 -2.8656 -2.8240 -2.7741 -2.7611 -2.7414 -2.7085 -2.6852 -2.6440 -2.6339 -2.6040 -2.5834 -2.5561 -2.5056 -2.4843 -2.4502 -2.3957 -2.3819 -2.3269 -2.3130 -2.3076 -2.2874 -2.2637 -2.2373 -2.2115 -2.2069 -2.1632 -1.9195 -1.7416 -1.4848 -1.3733 -1.1415 -1.0236 -0.6406 0.0142 0.1522 0.5971 0.8836 1.3732 1.9250 2.2282 2.5266 2.9060 3.8755 3.9327 4.5533 4.7384 5.0021 5.2991 5.5724 5.8080 5.8868 6.1538 6.5050 6.5578 6.7080 6.8581 6.8707 7.1664 7.2514 7.6464 7.7623 7.8284 7.9813 8.1567 8.2618 8.3951 8.6329 8.7848 8.9851 9.2383 9.3505 9.4648 9.7742 9.9342 10.0494 10.0952 10.3937 10.4775 10.6206 10.7279 10.8800 11.2086 11.2736 11.3841 11.5996 11.7044 11.8791 12.1587 12.3446 12.5398 12.6201 12.7542 12.8911 12.9780 13.1006 13.2437 13.2993 13.5424 13.5999 13.7564 13.8461 14.0378 14.1276 14.2247 14.3856 14.5468 14.6388 14.7889 14.9900 15.0697 15.1428 15.3087 15.5948 15.7092 15.7598 15.9673 16.0531 16.2454 16.4022 16.4997 16.5853 16.6271 16.8233 17.0436 17.1407 17.2053 17.4726 17.5069 17.6345 17.7328 17.8890 18.0067 18.1786 18.2482 18.4804 18.5585 18.6268 18.9014 19.0218 19.1734 19.3498 19.4576 19.5686 19.6553 19.8091 19.9530 20.0235 20.2383 20.3397 20.4402 20.5362 20.6873 20.7711 20.9230 21.0514 21.1221 21.2163 21.2900 21.4367 21.5830 21.6486 -13.6936 -11.7384 -8.2627 -7.5847 -6.5427 -6.1689 -5.6825 -5.5664 -5.3240 -5.0538 -4.9625 -4.7777 -4.7501 -4.7208 -4.6222 -4.6101 -4.5043 -4.4683 -4.4514 -4.4229 -4.3360 -4.2838 -4.2428 -4.1906 -4.1143 -4.0761 -4.0454 -3.9900 -3.9690 -3.9259 -3.8666 -3.8365 -3.8154 -3.7605 -3.7421 -3.6891 -3.6787 -3.6293 -3.5856 -3.5322 -3.4966 -3.4747 -3.4550 -3.4382 -3.4121 -3.3490 -3.3315 -3.3222 -3.2973 -3.2788 -3.2585 -3.1994 -3.1812 -3.1696 -3.1158 -3.1020 -3.0598 -3.0377 -3.0224 -2.9898 -2.9803 -2.9559 -2.9249 -2.8665 -2.8276 -2.7759 -2.7597 -2.7368 -2.6945 -2.6873 -2.6550 -2.6287 -2.5997 -2.5882 -2.5649 -2.5074 -2.4822 -2.4498 -2.3991 -2.3857 -2.3332 -2.3163 -2.3032 -2.2949 -2.2550 -2.2374 -2.2112 -2.2067 -2.1588 -1.9200 -1.7345 -1.5092 -1.3410 -1.1528 -1.0249 -0.5532 -0.1756 0.3728 0.5706 0.8984 1.3432 1.8441 2.1707 2.7135 2.9095 3.5983 4.1281 4.4499 4.7888 5.0616 5.1669 5.4767 5.7752 6.0191 6.0899 6.3548 6.5851 6.6907 6.8467 7.0470 7.1387 7.3459 7.5916 7.6833 7.7652 7.9471 8.1322 8.3662 8.5324 8.6536 8.7982 8.9645 9.1293 9.3022 9.6268 9.8355 9.9596 10.0206 10.1441 10.3936 10.5241 10.6206 10.7431 10.8381 11.1361 11.2670 11.3467 11.5873 11.7051 11.9096 12.1675 12.3865 12.5534 12.6601 12.7518 12.8532 13.0353 13.1311 13.2753 13.3178 13.4956 13.5624 13.7240 13.8549 13.9829 14.1136 14.2879 14.4244 14.4855 14.6465 14.7427 14.9137 15.0927 15.1833 15.2766 15.3954 15.5904 15.8735 15.9830 16.0985 16.2444 16.4090 16.5531 16.7148 16.7333 16.8137 16.9771 17.0845 17.2110 17.3864 17.5934 17.6510 17.8294 17.8649 18.0157 18.2075 18.3209 18.4379 18.5338 18.6512 18.8871 18.9930 19.0976 19.3002 19.4028 19.5792 19.7179 19.8644 19.9674 20.0346 20.2305 20.3382 20.4487 20.5556 20.6066 20.7922 20.9320 21.0702 21.1908 21.2636 21.3896 21.4625 21.5554 21.6620 -13.6830 -11.7341 -7.7951 -7.1445 -6.4466 -6.4007 -6.0585 -5.6927 -5.4154 -5.1749 -4.8501 -4.6513 -4.6043 -4.5213 -4.4872 -4.4790 -4.3757 -4.3491 -4.3371 -4.3209 -4.2868 -4.2081 -4.1785 -4.1589 -4.1414 -4.1310 -4.0941 -4.0475 -4.0192 -3.9965 -3.9731 -3.9409 -3.8952 -3.8451 -3.8020 -3.7829 -3.7613 -3.6986 -3.6640 -3.6151 -3.5899 -3.5595 -3.5479 -3.5255 -3.5029 -3.4994 -3.4446 -3.4103 -3.3834 -3.3095 -3.2868 -3.2600 -3.2190 -3.2164 -3.1938 -3.1560 -3.1035 -3.0326 -2.9975 -2.9792 -2.9562 -2.9401 -2.8991 -2.8547 -2.8362 -2.8187 -2.7929 -2.7723 -2.7373 -2.7088 -2.6492 -2.6178 -2.6065 -2.6033 -2.5600 -2.5128 -2.5018 -2.4858 -2.4325 -2.3823 -2.3730 -2.3526 -2.3386 -2.3223 -2.3040 -2.2948 -2.2805 -2.2363 -2.1971 -2.1216 -2.0217 -1.6934 -1.4316 -1.3322 -1.0249 -0.8204 -0.1736 0.2836 0.9598 1.7397 1.9706 2.2168 2.5907 2.9647 3.3249 3.4986 4.0702 4.3470 4.5583 5.0448 5.2502 5.4157 5.8269 5.8765 6.0631 6.2593 6.3427 6.4312 6.9467 7.0335 7.2205 7.4143 7.6319 8.0736 8.2993 8.3984 8.5562 8.7274 8.9079 9.0767 9.2264 9.3971 9.5306 9.6066 9.7742 10.0628 10.1233 10.3074 10.3550 10.5524 10.7530 10.8198 10.9745 11.1743 11.3157 11.4712 11.6203 11.7181 11.8685 11.9307 12.0435 12.1130 12.2180 12.3455 12.4998 12.5780 12.7019 12.8257 12.9032 13.0475 13.1557 13.1921 13.3786 13.5454 13.6594 13.7396 13.8850 14.1185 14.1838 14.3088 14.4158 14.6404 14.7994 14.9068 15.0031 15.1680 15.2866 15.4786 15.5956 15.7191 15.8257 15.9713 16.0778 16.2722 16.3665 16.5200 16.6525 16.7389 16.9649 17.1587 17.3768 17.4661 17.6756 17.8054 17.9394 17.9721 18.2107 18.3299 18.3862 18.5893 18.6409 18.8247 19.0087 19.2243 19.3986 19.4627 19.6368 19.6995 19.8343 19.9884 20.1584 20.3244 20.4448 20.6221 20.8098 20.8422 21.0879 21.2143 21.3807 21.4311 21.5687 21.5913 21.7148 21.9164 -13.6821 -11.7295 -7.8148 -7.1563 -6.4371 -6.4147 -6.1062 -5.5923 -5.4952 -5.1929 -4.7383 -4.6870 -4.5670 -4.5240 -4.4940 -4.4730 -4.3804 -4.3588 -4.3458 -4.3180 -4.2729 -4.1969 -4.1820 -4.1672 -4.1499 -4.1233 -4.0935 -4.0625 -4.0323 -3.9914 -3.9804 -3.9599 -3.8989 -3.8601 -3.7925 -3.7804 -3.7610 -3.7061 -3.6427 -3.6028 -3.5702 -3.5579 -3.5481 -3.5066 -3.5013 -3.4853 -3.4588 -3.3987 -3.3471 -3.3309 -3.3070 -3.2760 -3.2215 -3.2187 -3.1905 -3.1663 -3.0919 -3.0331 -3.0038 -2.9857 -2.9456 -2.9402 -2.9116 -2.8542 -2.8286 -2.8184 -2.8018 -2.7744 -2.7247 -2.7139 -2.6416 -2.6266 -2.6128 -2.5980 -2.5380 -2.5276 -2.5007 -2.4865 -2.4329 -2.3857 -2.3715 -2.3451 -2.3367 -2.3319 -2.3164 -2.2943 -2.2795 -2.2227 -2.2053 -2.1171 -2.0346 -1.6871 -1.4060 -1.3480 -1.0348 -0.7695 -0.2699 0.3605 1.1693 1.3650 2.1417 2.3382 2.5591 2.8610 3.3701 3.5764 3.8395 4.3368 4.5726 5.0353 5.2826 5.3785 5.8158 5.9072 6.0161 6.2446 6.3908 6.4672 6.9315 7.0919 7.1651 7.4211 7.6008 7.8644 8.2358 8.5382 8.5994 8.7757 8.9061 9.0654 9.1764 9.3712 9.4527 9.6197 9.9284 9.9972 10.1646 10.2485 10.5048 10.6207 10.7043 10.8711 10.9868 11.2468 11.4578 11.5281 11.6182 11.6837 11.8069 11.9014 12.0371 12.1177 12.1942 12.3343 12.4296 12.6063 12.7062 12.8406 12.8929 13.0439 13.1493 13.1846 13.3328 13.5095 13.6700 13.8472 13.9029 14.0759 14.1358 14.2885 14.5297 14.5570 14.7802 14.9241 14.9631 15.0692 15.3116 15.4028 15.6130 15.7815 15.8380 16.0304 16.1351 16.2058 16.3129 16.5168 16.7312 16.7702 16.8784 17.1193 17.2066 17.5117 17.5920 17.8527 17.9766 18.0952 18.2073 18.3334 18.5900 18.6622 18.7354 18.9200 18.9883 19.1840 19.2987 19.4372 19.5919 19.7339 19.8082 20.0012 20.0553 20.2993 20.3942 20.5800 20.7966 20.9084 21.0441 21.1644 21.2998 21.4173 21.5731 21.6740 21.7689 22.0354 -13.6885 -11.7260 -7.7887 -7.1472 -6.4515 -6.3993 -6.0571 -5.6946 -5.4165 -5.1582 -4.8635 -4.6234 -4.6051 -4.5277 -4.5048 -4.4714 -4.3704 -4.3490 -4.3385 -4.3153 -4.2545 -4.2203 -4.1896 -4.1672 -4.1471 -4.1264 -4.0918 -4.0441 -4.0254 -3.9932 -3.9722 -3.9383 -3.9126 -3.8547 -3.7952 -3.7784 -3.7663 -3.6877 -3.6673 -3.6069 -3.5877 -3.5575 -3.5499 -3.5192 -3.5003 -3.4965 -3.4510 -3.4052 -3.3876 -3.3197 -3.3049 -3.2602 -3.2194 -3.2055 -3.1974 -3.1596 -3.0951 -3.0352 -2.9925 -2.9802 -2.9549 -2.9346 -2.8970 -2.8644 -2.8333 -2.8168 -2.8028 -2.7824 -2.7266 -2.7096 -2.6525 -2.6318 -2.6033 -2.5893 -2.5581 -2.5151 -2.5097 -2.4836 -2.4263 -2.3898 -2.3646 -2.3498 -2.3399 -2.3279 -2.3055 -2.2993 -2.2767 -2.2336 -2.1934 -2.1286 -2.0048 -1.6807 -1.4454 -1.3438 -1.0802 -0.7870 -0.1743 0.2523 0.9518 1.7331 1.9734 2.2153 2.5910 3.0103 3.3124 3.4995 4.0743 4.3199 4.5359 5.0350 5.2793 5.4430 5.7219 5.9356 6.0694 6.1539 6.4070 6.6078 6.8824 7.0626 7.2283 7.3506 7.7875 7.9694 8.1329 8.3361 8.5626 8.7281 8.8628 9.0738 9.1979 9.4257 9.6022 9.8020 9.8718 10.0198 10.2073 10.3585 10.4081 10.6251 10.7304 10.8439 11.0921 11.1476 11.2598 11.4697 11.5723 11.7519 11.8033 11.8802 11.9659 12.0318 12.1851 12.3264 12.3680 12.6043 12.7396 12.8708 12.9755 13.0460 13.1644 13.3363 13.4489 13.5303 13.5915 13.8032 13.8760 14.0530 14.2091 14.2836 14.4247 14.6684 14.6917 14.8782 14.9819 15.0878 15.2162 15.4785 15.5505 15.6984 15.8590 15.8776 16.0973 16.2206 16.3701 16.6308 16.7470 16.8835 17.0206 17.2250 17.2493 17.4088 17.4757 17.6703 17.8433 18.0647 18.1389 18.3763 18.5885 18.6998 18.7602 18.8849 18.9938 19.1939 19.2747 19.4055 19.5461 19.7157 19.9776 20.1212 20.1903 20.2648 20.4630 20.6367 20.7520 20.8724 20.9821 21.0831 21.1691 21.2921 21.5502 21.6247 21.7160 21.9428 -13.6839 -11.7434 -8.0622 -7.4477 -6.8003 -6.3539 -5.8036 -5.3846 -4.9896 -4.9649 -4.8896 -4.8024 -4.7705 -4.7274 -4.6286 -4.5643 -4.5585 -4.5132 -4.3736 -4.3668 -4.3182 -4.2788 -4.2182 -4.1704 -4.0884 -4.0765 -4.0452 -4.0285 -3.9914 -3.9437 -3.8721 -3.8509 -3.8189 -3.7944 -3.7448 -3.7292 -3.6975 -3.6690 -3.6436 -3.5874 -3.4972 -3.4804 -3.4478 -3.4455 -3.4145 -3.3543 -3.3251 -3.2984 -3.2865 -3.2792 -3.2511 -3.2196 -3.2141 -3.1765 -3.1375 -3.1269 -3.0795 -3.0652 -3.0539 -3.0345 -2.9928 -2.9748 -2.9362 -2.8684 -2.8506 -2.8204 -2.7973 -2.7911 -2.7651 -2.7392 -2.6984 -2.6750 -2.6597 -2.6461 -2.6013 -2.5790 -2.5365 -2.5185 -2.4857 -2.4578 -2.4256 -2.3995 -2.2794 -2.2600 -2.2546 -2.2487 -2.2049 -2.1661 -2.1594 -1.9192 -1.5960 -1.2046 -1.1421 -0.8925 -0.7845 -0.5874 -0.2873 -0.1349 0.2751 0.7911 1.1683 1.4425 2.1132 2.9392 3.3867 3.8368 4.6684 4.9197 5.0020 5.2638 5.4737 5.6513 5.7603 6.0381 6.3087 6.3955 6.5965 6.6744 6.8441 7.0404 7.2399 7.5517 7.6255 7.8608 7.9634 8.0737 8.3585 8.4321 8.4507 8.6545 8.7700 8.9224 9.1738 9.2723 9.4825 9.5340 9.6978 9.8503 9.9173 10.0052 10.1730 10.3887 10.5973 10.7029 10.9909 11.1740 11.2717 11.4326 11.5992 11.7934 11.8725 12.0965 12.1949 12.2863 12.5142 12.6860 12.7100 12.7865 13.1539 13.1957 13.3267 13.5173 13.9086 14.1307 14.2293 14.4470 14.5994 14.7187 14.7274 14.8559 14.9605 15.2051 15.3072 15.5574 15.7163 15.7973 16.0252 16.0868 16.1184 16.1910 16.2839 16.3908 16.5743 16.7571 16.8587 17.0589 17.1622 17.2907 17.5078 17.5454 17.7021 17.8111 17.9419 18.0293 18.0856 18.2243 18.3513 18.4496 18.5471 18.7462 18.8444 18.9441 19.0459 19.1411 19.2584 19.3043 19.3362 19.4664 19.5720 19.6623 19.7701 19.9151 19.9739 20.0946 20.2488 20.4359 20.5801 20.7427 20.7714 20.8648 20.9849 21.0884 21.2318 21.2953 -13.6787 -11.7395 -7.8540 -7.2038 -6.9434 -6.2554 -5.8216 -5.5725 -5.3498 -5.0526 -4.7675 -4.7226 -4.6186 -4.5911 -4.5587 -4.5333 -4.4780 -4.4568 -4.3333 -4.2956 -4.2567 -4.2393 -4.1954 -4.1732 -4.1457 -4.1157 -4.0655 -4.0388 -4.0089 -3.9585 -3.9268 -3.9212 -3.8777 -3.8435 -3.7780 -3.7409 -3.7136 -3.6760 -3.6610 -3.6362 -3.5548 -3.5218 -3.4977 -3.4738 -3.4594 -3.4417 -3.4123 -3.3627 -3.3320 -3.3043 -3.2781 -3.2408 -3.2284 -3.2177 -3.2023 -3.1600 -3.1044 -3.0166 -3.0105 -2.9913 -2.9600 -2.9368 -2.9238 -2.8793 -2.8561 -2.8340 -2.8219 -2.8022 -2.7841 -2.7255 -2.7087 -2.6501 -2.6230 -2.6133 -2.6026 -2.5792 -2.5303 -2.5047 -2.4830 -2.4712 -2.4143 -2.3809 -2.3084 -2.3009 -2.2892 -2.2670 -2.2435 -2.2144 -2.2061 -1.8370 -1.6808 -1.5964 -1.4417 -1.1312 -1.0421 -0.5014 -0.1394 0.2823 0.5705 1.0351 1.3743 1.9210 2.3926 2.7596 3.4148 4.2961 4.3809 4.5976 4.8811 5.2967 5.3800 5.5080 5.5831 5.8690 6.0048 6.2843 6.6815 6.8234 6.9807 7.1666 7.2887 7.4831 7.6742 7.7745 8.0698 8.2741 8.5049 8.5737 8.7492 8.8996 9.0203 9.1078 9.3524 9.4442 9.6047 9.7070 9.8936 10.0577 10.1171 10.2569 10.2834 10.6152 10.7842 10.8412 11.0457 11.1019 11.1220 11.4359 11.7362 11.8282 11.9222 12.0743 12.1844 12.3949 12.5239 12.7046 12.9497 13.0996 13.1944 13.2815 13.4307 13.4974 13.6762 13.7687 13.8154 14.0748 14.1442 14.2690 14.5342 14.6770 14.7696 14.8456 15.0598 15.1545 15.3173 15.4014 15.5171 15.6541 15.7928 15.9896 16.1797 16.2754 16.3210 16.4812 16.5657 16.6858 16.8629 17.0391 17.1195 17.2587 17.4530 17.5512 17.6515 17.7944 17.8479 18.0658 18.1721 18.3385 18.4782 18.6284 18.7723 18.8819 19.0303 19.1004 19.3663 19.4641 19.5612 19.7291 19.9903 20.1248 20.2308 20.4160 20.4967 20.6252 20.7039 20.7919 20.8683 21.0133 21.1338 21.1851 21.2509 21.3678 21.4011 21.5124</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="5600">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00079 1.02590 0.93563 0.58208 -0.02453 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00007 1.00199 1.01224 0.94490 0.42652 0.09413 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00006 1.00271 1.03434 1.03107 0.42702 0.00290 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.02262 1.01257 0.49547 0.04810 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00006 1.03084 1.02691 0.73408 -0.03522 -0.01795 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 1.01415 1.02959 0.53965 0.11807 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00004 1.02946 1.03456 0.56115 -0.02319 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00041 1.00087 1.02860 0.96539 0.47293 -0.03543 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00007 1.00270 0.09409 -0.01910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00010 1.01251 0.03362 -0.01035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.00096 0.33803 -0.03520 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00442 0.59687 -0.01098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00094 0.18653 -0.03542 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00035 0.20269 -0.00661 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.00229 0.11539 0.01829 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00464 0.70433 -0.00053 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00005 1.00556 0.36612 -0.02138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00057 1.03220 1.03170 0.73599 -0.03005 -0.01290 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 1.00273 0.79881 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00013 1.00266 0.45356 -0.00957 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00266 1.03500 -0.00929 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00217 1.02769 -0.02891 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00080 1.03329 -0.00938 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 1.00017 1.02116 1.03271 0.59743 -0.03233 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00023 1.00187 0.24832 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="57"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="76"
                          units="nonsi2:ev.angstrom-1">0.000223 0.001401 0.105102 0.029966 -0.022340 0.070982 0.006751 0.040643 0.066572 -0.025303 -0.026636 0.067615 0.019897 -0.049153 -0.179731 -0.006950 0.049678 -0.081131 -0.019626 -0.049036 -0.084587 0.007470 0.047131 0.039790 0.131535 0.163322 -0.256588 -0.084314 -0.176778 -0.052997 -0.102255 0.079775 -0.212805 0.082914 -0.062452 0.306916 0.107589 -0.290126 -1.319024 0.438998 -0.003152 -0.646145 0.031718 1.496828 -1.699842 -0.247066 0.083643 -0.445981 2.564158 0.382367 2.104564 -2.768610 -0.038281 1.526060 -0.167095 -1.626834 0.691230 -0.000276 0.001624 0.105424 0.030763 -0.021720 0.070634 0.007499 0.041652 0.066673 -0.025449 -0.026576 0.066817 0.023743 -0.044636 -0.179054 -0.006781 0.044455 -0.082213 -0.021832 -0.045323 -0.088491 0.007372 0.045494 0.040076 0.118379 0.145251 -0.275726 -0.076929 -0.154553 -0.063772 -0.086053 0.068697 -0.234718 0.077356 -0.046055 0.255747 0.058440 -0.206144 -1.126295 0.333718 0.013317 -0.575428 0.048939 1.047311 -1.462292 -0.165055 0.083587 -0.362098 0.952085 0.353765 1.865935 -1.114818 -0.063181 1.486686 -0.161103 -1.236964 0.492094 -0.002680 0.001038 0.105606 0.030755 -0.021440 0.069718 0.007400 0.042152 0.066237 -0.027037 -0.027232 0.065182 0.029486 -0.036774 -0.178761 -0.007819 0.032980 -0.085559 -0.027276 -0.039078 -0.097006 0.005614 0.041392 0.039453 0.093069 0.107404 -0.317494 -0.062398 -0.113178 -0.086730 -0.054278 0.043332 -0.282169 0.065552 -0.008851 0.138142 -0.017463 -0.060435 -0.793131 0.127374 0.054571 -0.446849 0.086170 0.344142 -1.037224 -0.005226 0.090481 -0.210658 -2.133064 0.331045 1.497908 2.040053 -0.124390 1.380877 -0.148230 -0.657160 0.172457 -0.003271 0.001032 0.106004 0.031927 -0.020781 0.070063 0.007920 0.042888 0.067434 -0.028182 -0.027016 0.065160 0.033738 -0.028778 -0.182282 -0.007056 0.023492 -0.094836 -0.030586 -0.032443 -0.107302 0.006023 0.038275 0.033549 0.075427 0.075680 -0.340390 -0.045715 -0.075382 -0.097549 -0.033800 0.021315 -0.305317 0.056761 0.018568 0.050322 -0.053365 0.006737 -0.636639 0.034307 0.064623 -0.339896 0.097327 0.047858 -0.696098 0.060315 0.076919 -0.103511 -1.495884 0.325983 1.370485 1.422166 -0.178582 1.116782 -0.128051 -0.380390 0.024021 -0.003418 0.000625 0.105876 0.036765 -0.019459 0.070823 0.010222 0.044769 0.070342 -0.030812 -0.026486 0.064750 0.047436 -0.004573 -0.195467 -0.003547 -0.005700 -0.126374 -0.039391 -0.011581 -0.140839 0.008487 0.027626 0.013052 0.011628 -0.029198 -0.425296 -0.003478 0.041377 -0.141410 0.039401 -0.051899 -0.387311 0.038228 0.142422 -0.285300 -0.135452 0.174402 -0.202956 -0.267845 0.122343 -0.040672 0.117015 -0.618809 0.149397 0.267333 0.066196 0.201378 0.316661 0.328781 1.136388 -0.350266 -0.302818 0.439449 -0.058965 0.121981 -0.305831 -0.003703 0.000689 0.106103 0.037787 -0.019016 0.071623 0.010302 0.045436 0.071454 -0.032029 -0.026111 0.065174 0.050889 0.002661 -0.199287 -0.002938 -0.014001 -0.135832 -0.042258 -0.005046 -0.150574 0.008782 0.024586 0.006901 -0.006507 -0.062546 -0.452469 0.009195 0.077819 -0.157232 0.060039 -0.073099 -0.415645 0.035225 0.192142 -0.405347 -0.152063 0.217314 -0.075121 -0.358445 0.147287 0.041918 0.119173 -0.773093 0.354913 0.329663 0.069733 0.284324 0.818340 0.334279 1.087981 -0.842349 -0.339012 0.275297 -0.039103 0.199977 -0.374178 -0.004391 0.001283 0.105542 0.038323 -0.017902 0.071392 0.011311 0.046333 0.070978 -0.032060 -0.025959 0.064501 0.053240 0.012428 -0.227487 0.000200 -0.017929 -0.183963 -0.039944 0.005287 -0.184530 0.011161 0.018421 -0.032943 -0.024322 -0.067439 -0.401479 0.017716 0.088254 -0.143594 0.070519 -0.069236 -0.336215 0.024913 0.167931 -0.329000 -0.132311 0.216475 0.012991 -0.283739 0.075452 0.065184 0.099248 -0.681109 0.386385 0.227392 0.015761 0.259407 0.066480 0.349612 0.947479 -0.076692 -0.354188 0.182847 -0.027043 0.236526 -0.327495 -0.008320 0.003457 0.100881 0.036565 -0.016254 0.066915 0.014538 0.045391 0.068700 -0.029470 -0.028994 0.061327 0.060614 0.041504 -0.309859 0.010173 -0.034147 -0.330640 -0.033457 0.036884 -0.289201 0.017211 -0.004579 -0.152166 -0.084789 -0.077345 -0.240094 0.031346 0.125981 -0.117429 0.101172 -0.057078 -0.121782 -0.002063 0.083773 -0.125594 -0.053689 0.190228 0.165305 -0.060076 -0.083292 0.057769 0.032539 -0.438601 0.419859 -0.073253 -0.110881 0.123841 -1.790013 0.481431 0.892833 1.796634 -0.490052 -0.114756 0.034339 0.332574 -0.155908 -0.009707 0.004291 0.099314 0.035299 -0.015640 0.065368 0.015623 0.044781 0.068478 -0.028427 -0.030072 0.060764 0.062267 0.049041 -0.331736 0.013738 -0.038264 -0.371144 -0.031729 0.046011 -0.317691 0.018356 -0.011113 -0.188896 -0.093005 -0.069414 -0.179117 0.032704 0.125572 -0.101747 0.097244 -0.044272 -0.054294 -0.008284 0.048709 -0.056011 -0.027416 0.166326 0.172923 0.005883 -0.118319 0.039898 0.011758 -0.354376 0.393488 -0.154663 -0.139728 0.074970 -1.429774 0.509460 0.933823 1.438842 -0.518738 -0.208804 0.051292 0.345744 -0.099586 -0.013718 0.007557 0.090600 0.031442 -0.013467 0.056818 0.018582 0.042967 0.063874 -0.024820 -0.032250 0.055355 0.067644 0.074420 -0.403048 0.025971 -0.051714 -0.507311 -0.025875 0.077030 -0.412797 0.021620 -0.033132 -0.312419 -0.111915 -0.047040 0.023575 0.038198 0.122619 -0.058497 0.092310 -0.009630 0.157798 -0.032159 -0.056201 0.141781 0.046459 0.092469 0.178476 0.207056 -0.212171 -0.024288 -0.054604 -0.108130 0.308188 -0.408642 -0.223671 -0.089126 -0.512876 0.556778 1.046116 0.519396 -0.575376 -0.393192 0.115933 0.388940 0.078099 -0.016742 0.011446 0.077810 0.024671 -0.010698 0.044238 0.022500 0.038084 0.056941 -0.016910 -0.033558 0.047525 0.080143 0.135651 -0.553103 0.058235 -0.086175 -0.825584 -0.011963 0.154421 -0.624000 0.026606 -0.091899 -0.605043 -0.148420 -0.000480 0.508255 0.051660 0.119321 0.028691 0.083251 0.068201 0.591747 -0.082642 -0.255581 0.510899 0.185338 -0.072082 0.222841 0.599872 -0.402179 -0.140563 -0.192304 0.373607 0.155463 -0.949770 -0.410035 -0.446460 0.589962 0.474868 1.025276 -0.603361 -0.508428 -0.553322 0.299873 0.495516 0.478390 -0.016665 0.012867 0.073709 0.022120 -0.010632 0.038919 0.023510 0.036826 0.053086 -0.013399 -0.033688 0.043796 0.090879 0.148664 -0.581736 0.071287 -0.100595 -0.877091 -0.016049 0.177288 -0.673337 0.022325 -0.102728 -0.694373 -0.129524 0.013745 0.622463 0.041697 0.098620 0.064510 0.050791 0.080732 0.656370 -0.083456 -0.283401 0.498483 0.201357 -0.108335 0.269010 0.508104 -0.369184 -0.096366 -0.217181 0.383269 0.169689 -0.804031 -0.343053 -0.370105 0.420295 0.301179 0.846184 -0.428188 -0.324846 -0.450334 0.256127 0.423271 0.407124 -0.016420 0.014186 0.069487 0.020311 -0.010682 0.033529 0.024724 0.036626 0.048696 -0.010084 -0.033438 0.039884 0.107998 0.169556 -0.629347 0.093659 -0.123984 -0.962350 -0.022781 0.216177 -0.752726 0.014223 -0.120849 -0.845448 -0.095781 0.034799 0.819763 0.025257 0.064274 0.125898 -0.001688 0.103157 0.763442 -0.083769 -0.326575 0.474662 0.210710 -0.162191 0.337086 0.367588 -0.316179 -0.007955 -0.246065 0.391146 0.199431 -0.576383 -0.247300 -0.240441 0.202202 -0.026616 0.509101 -0.209057 0.015486 -0.276254 0.195356 0.322406 0.293543 -0.016681 0.014861 0.068467 0.019735 -0.010263 0.032004 0.024793 0.037381 0.047217 -0.009716 -0.032951 0.038689 0.114630 0.178552 -0.649507 0.102925 -0.133458 -0.998212 -0.025932 0.233468 -0.785378 0.010117 -0.128147 -0.910210 -0.078206 0.046723 0.903315 0.020840 0.051495 0.153637 -0.025458 0.114569 0.809536 -0.083573 -0.342587 0.462495 0.210534 -0.187823 0.370549 0.315424 -0.296150 0.027004 -0.256741 0.397322 0.218756 -0.490152 -0.211976 -0.192548 0.127529 -0.160048 0.375355 -0.132459 0.143038 -0.218926 0.172393 0.285994 0.247761 -0.017519 0.014380 0.071387 0.019268 -0.010939 0.034697 0.024753 0.036660 0.050280 -0.010133 -0.034072 0.042151 0.113123 0.145270 -0.579724 0.084033 -0.115657 -0.822697 -0.036157 0.187546 -0.692127 0.009386 -0.086959 -0.767371 -0.040850 0.023466 0.633977 0.002686 0.037467 0.131388 -0.031086 0.058477 0.567209 -0.057451 -0.256214 0.280445 0.144719 -0.123489 0.400541 0.126133 -0.194828 0.107934 -0.201413 0.225675 0.317144 -0.243631 -0.126022 -0.041061 0.074080 -0.151962 0.370292 -0.072310 0.144842 -0.221432 0.112371 0.226360 0.116966 -0.018639 0.013889 0.075880 0.019218 -0.012020 0.038050 0.025585 0.035811 0.054847 -0.010074 -0.036106 0.047683 0.110043 0.070336 -0.405131 0.042874 -0.078348 -0.417414 -0.059901 0.086423 -0.464610 0.006426 0.003802 -0.431845 0.045185 -0.036712 -0.032183 -0.040685 0.014796 0.070181 -0.046721 -0.090220 -0.083082 0.021585 -0.007013 -0.269523 -0.053828 0.052707 0.509880 -0.393216 0.069905 0.339078 -0.039393 -0.263974 0.633463 0.381858 0.074669 0.364313 -0.071122 -0.132119 0.375240 0.080223 0.135725 -0.224126 0.000582 0.098450 -0.180701 -0.019659 0.014210 0.078078 0.019179 -0.011570 0.039961 0.026594 0.035912 0.057038 -0.009789 -0.036293 0.050948 0.093158 0.049311 -0.357920 0.031255 -0.061412 -0.337187 -0.051414 0.056864 -0.407765 0.008052 0.021146 -0.342637 0.053049 -0.029137 -0.110538 -0.036568 -0.031985 0.076461 -0.044110 -0.082845 -0.131473 0.009921 0.032381 -0.150051 -0.093342 0.058976 0.413452 -0.255221 0.055605 0.262212 0.013385 -0.160497 0.486229 0.274384 0.030239 0.321706 -0.090439 -0.114339 0.396167 0.096258 0.120533 -0.252266 -0.024694 0.052901 -0.092416 -0.021914 0.012643 0.082084 0.019163 -0.009131 0.043984 0.029071 0.033689 0.059749 -0.009387 -0.035826 0.058274 0.045277 -0.003318 -0.232011 0.003892 -0.022534 -0.128847 -0.027394 -0.014562 -0.258363 0.009161 0.059384 -0.118246 0.072481 -0.017862 -0.281541 -0.022755 -0.145452 0.068952 -0.048313 -0.059237 -0.236093 -0.018807 0.152169 0.143420 -0.231365 0.047372 0.180442 0.143236 0.009913 0.061537 0.179443 0.230644 0.072222 -0.020888 -0.097600 0.208478 -0.127230 -0.034129 0.469227 0.136298 0.068196 -0.389125 -0.109967 -0.174360 0.195857 -0.022101 0.011458 0.080613 0.019386 -0.008370 0.043189 0.029892 0.032285 0.058032 -0.008963 -0.035634 0.057976 0.032502 -0.016344 -0.201141 -0.001937 -0.014306 -0.078214 -0.020463 -0.031438 -0.221870 0.009079 0.067302 -0.065332 0.078310 -0.016185 -0.319168 -0.015418 -0.172249 0.062794 -0.055515 -0.055915 -0.256625 -0.023879 0.190821 0.211077 -0.269526 0.037364 0.123161 0.257430 -0.006499 0.003906 0.224758 0.373132 -0.039751 -0.102528 -0.133032 0.180769 -0.137308 -0.007411 0.515334 0.141742 0.055967 -0.438933 -0.135462 -0.270946 0.284184 -0.023398 0.007765 0.077058 0.019206 -0.004484 0.045497 0.030915 0.028976 0.056454 -0.009518 -0.033644 0.060267 0.031401 -0.009373 -0.147745 -0.004684 -0.027371 -0.068749 -0.031523 -0.023653 -0.170961 0.006591 0.048692 -0.025637 -0.001570 -0.012433 -0.224564 -0.004259 -0.125591 0.064836 -0.003357 -0.024216 -0.063198 -0.010414 0.136940 0.151281 -0.135279 -0.014075 0.000839 0.131308 0.085823 -0.025176 0.136760 0.076105 -0.098486 -0.033906 0.022607 0.168990 -0.115320 0.039972 0.605787 0.127259 0.002501 -0.576708 -0.110213 -0.174543 0.170213 -0.004713 -0.000199 0.074048 0.019284 -0.001004 0.063044 0.014566 0.018128 0.060597 -0.007092 -0.010608 0.072891 0.033153 0.005858 -0.016555 -0.012694 -0.054319 -0.053259 -0.057129 -0.009029 -0.033221 0.000303 0.018439 0.067214 -0.228641 -0.027389 -0.013893 0.055204 0.010568 0.055297 0.170457 0.042118 0.333583 0.008114 -0.008246 -0.016394 0.420253 -0.242050 -0.507714 -0.237633 0.349870 -0.111600 -0.292094 -0.867433 -0.394279 0.190977 0.636798 0.000836 -0.118462 0.138751 0.832099 0.083746 -0.097958 -0.291661 -0.037600 0.097707 -0.121033 -0.009793 0.000488 0.074240 0.019022 -0.000821 0.059922 0.018791 0.019715 0.059591 -0.008145 -0.016152 0.071599 0.032676 0.003278 -0.038133 -0.011601 -0.050147 -0.055398 -0.053768 -0.011589 -0.057185 0.001085 0.022451 0.051375 -0.184794 -0.020627 -0.044545 0.042017 -0.014934 0.061549 0.134978 0.033668 0.278489 0.007069 0.017490 0.011715 0.275747 -0.178894 -0.358256 -0.166998 0.294277 -0.095401 -0.186490 -0.677778 -0.307325 0.143366 0.489661 0.058200 -0.122948 0.138454 0.845099 0.119962 -0.097662 -0.545787 -0.050176 0.049123 -0.069750 -0.002110 -0.001811 0.075066 0.018067 -0.002059 0.064475 0.010549 0.015970 0.061378 -0.007116 -0.007909 0.073776 0.031692 0.000561 -0.008418 -0.007458 -0.049658 -0.039081 -0.056505 -0.007699 -0.026124 -0.006981 0.016042 0.068380 -0.188972 -0.022838 -0.024559 0.046457 0.004438 0.038744 0.139330 0.037155 0.283671 0.011602 0.000680 -0.002225 0.371625 -0.185344 -0.494894 -0.150552 0.250499 -0.116081 -0.239117 -0.639281 -0.393509 0.096997 0.469747 -0.026749 -0.113530 0.135868 0.788018 0.077568 -0.093682 -0.257480 -0.031548 0.079320 -0.064388 0.006958 -0.004165 0.077453 0.017020 -0.004377 0.071368 0.001152 0.011756 0.064666 -0.005525 0.001025 0.076100 0.030091 -0.003680 0.030102 -0.002130 -0.050000 -0.014364 -0.058996 -0.002858 0.014441 -0.016929 0.007621 0.093300 -0.194356 -0.027672 -0.001838 0.046507 0.033043 0.009144 0.147642 0.037558 0.285841 0.021265 -0.021343 -0.020875 0.547113 -0.218729 -0.746996 -0.130958 0.200906 -0.153303 -0.328242 -0.610798 -0.549452 0.030023 0.479853 -0.189250 -0.094234 0.113227 0.643775 -0.008717 -0.058969 0.361400 -0.007685 0.117601 -0.051510 0.009562 -0.004807 0.078049 0.015643 -0.005058 0.071299 -0.002780 0.010596 0.064310 -0.005417 0.003954 0.074967 0.027926 -0.011332 0.046557 0.004551 -0.043586 0.012156 -0.058304 -0.000978 0.028704 -0.027341 0.004602 0.102267 -0.138015 -0.020688 -0.027311 0.032145 0.027555 -0.024253 0.110700 0.029474 0.177455 0.026979 -0.007335 -0.022605 0.358489 -0.089925 -0.642301 -0.052391 0.104558 -0.145775 -0.168149 -0.328128 -0.486962 -0.051520 0.219460 -0.185259 -0.088849 0.099958 0.565799 0.002702 -0.070476 0.298469 0.004071 0.082155 0.014433 0.016602 -0.005785 0.080697 0.014485 -0.005965 0.072236 -0.009275 0.009038 0.064465 -0.003942 0.010302 0.073105 0.024580 -0.028449 0.087217 0.020320 -0.029087 0.074521 -0.055299 0.003957 0.065438 -0.050117 -0.003222 0.125026 0.000974 0.003080 -0.095758 -0.007787 0.021310 -0.106151 0.026323 -0.001812 -0.176881 0.044857 0.030266 -0.018298 -0.149675 0.238831 -0.355914 0.133934 -0.133015 -0.137082 0.248221 0.383286 -0.325700 -0.243208 -0.435509 -0.184054 -0.084459 0.065977 0.333341 0.025534 -0.089745 0.216050 0.047933 -0.033458 0.207742 0.017240 -0.005666 0.081553 0.015196 -0.005956 0.071261 -0.008904 0.009012 0.064943 -0.003284 0.010644 0.071462 0.029334 -0.026788 0.082743 0.022565 -0.030273 0.072691 -0.056103 0.006789 0.056215 -0.051758 -0.005487 0.112463 0.034530 0.000397 -0.119035 -0.004225 0.024675 -0.125130 0.004538 -0.015730 -0.225647 0.036032 0.039168 -0.079614 -0.194982 0.219792 -0.217871 0.021694 -0.061557 -0.079996 0.244696 0.187382 -0.175780 -0.071253 -0.302358 -0.068985 -0.095922 0.052281 0.273683 0.054833 -0.100584 0.142177 0.005773 0.004257 0.062868 0.016173 -0.006167 0.083390 0.014647 -0.006475 0.070316 -0.010156 0.008410 0.066149 -0.004164 0.010563 0.069346 0.036292 -0.024358 0.074888 0.024683 -0.033116 0.069632 -0.059481 0.011600 0.039240 -0.057101 -0.010733 0.088234 0.100601 -0.004762 -0.160104 -0.000302 0.040527 -0.168394 -0.031554 -0.046946 -0.330967 0.013822 0.058829 -0.220259 -0.264035 0.172700 0.039778 -0.182642 0.072317 0.029388 0.227210 -0.157890 0.124675 0.227851 -0.068941 0.141355 -0.111364 0.026709 0.134440 0.108538 -0.105918 0.039571 -0.049016 0.063652 -0.190676 0.015592 -0.006190 0.084199 0.014830 -0.005940 0.070130 -0.009910 0.008186 0.065856 -0.003715 0.010980 0.066849 0.042513 -0.019009 0.029167 0.025333 -0.035582 0.011140 -0.059107 0.014342 -0.008623 -0.050516 -0.010709 0.035287 0.077596 -0.000194 -0.116317 0.010653 0.031597 -0.116043 -0.028698 -0.011183 -0.155555 -0.014212 0.020995 -0.101494 -0.060183 0.032649 0.031723 -0.046458 0.017148 -0.020676 0.033340 -0.075202 0.048585 0.102623 0.064235 0.064155 -0.116886 0.018056 0.093147 0.119497 -0.097399 0.069283 -0.052292 0.043222 -0.150813 0.014984 -0.005558 0.084459 0.015065 -0.004963 0.069357 -0.009611 0.008560 0.065043 -0.003302 0.011799 0.063712 0.048964 -0.012429 -0.019355 0.025386 -0.037734 -0.052845 -0.058625 0.017616 -0.059002 -0.042597 -0.010345 -0.021948 0.051973 0.005124 -0.062251 0.026217 0.026389 -0.062585 -0.027848 0.023751 0.007640 -0.040858 -0.025069 0.011463 0.134362 -0.107150 0.023034 0.089648 -0.035795 -0.068037 -0.147476 0.003393 -0.018292 -0.018480 0.191571 -0.003300 -0.127622 0.012877 0.054941 0.126898 -0.085170 0.099347 -0.057078 0.023131 -0.111381 0.015637 -0.005590 0.085957 0.015054 -0.005613 0.070238 -0.010733 0.008659 0.065710 -0.003469 0.012341 0.063283 0.056738 -0.012818 -0.050076 0.032871 -0.044365 -0.088098 -0.063792 0.023239 -0.087166 -0.043874 -0.004709 -0.052468 0.013863 0.022475 0.003088 0.000309 0.016249 0.003378 -0.001556 0.018829 0.037991 -0.005391 -0.036227 0.047563 0.068346 -0.059896 0.032495 0.075433 -0.018965 -0.066075 -0.074158 0.079860 -0.028796 -0.058156 0.063897 -0.029901 -0.144792 0.005476 0.027562 0.143966 -0.069913 0.023195 -0.016295 0.007071 -0.057878 0.017543 -0.006247 0.087533 0.015859 -0.007549 0.071006 -0.011876 0.008361 0.065811 -0.003122 0.012295 0.061727 0.072063 -0.014356 -0.107836 0.047992 -0.058113 -0.155026 -0.072663 0.033156 -0.139886 -0.045278 0.005616 -0.110218 -0.054263 0.050182 0.116297 -0.042219 -0.003255 0.124529 0.043542 0.016036 0.093400 0.052500 -0.059604 0.100447 -0.047595 0.025024 0.049815 0.052259 0.014372 -0.057934 0.050759 0.214043 -0.056026 -0.136794 -0.161508 -0.085965 -0.168737 -0.003166 -0.015685 0.165553 -0.044175 -0.085720 0.064476 -0.021109 0.043734 0.016920 -0.006090 0.087281 0.015612 -0.006624 0.070805 -0.011301 0.008394 0.065660 -0.002996 0.012269 0.062157 0.067366 -0.013853 -0.089571 0.043267 -0.053764 -0.133720 -0.069865 0.030010 -0.123104 -0.044755 0.002252 -0.091978 -0.033763 0.041929 0.082547 -0.029465 0.003098 0.088884 0.030852 0.017446 0.075734 0.034420 -0.052749 0.083460 -0.012283 -0.000084 0.044480 0.059136 0.005693 -0.062762 0.012722 0.172328 -0.047586 -0.111899 -0.091571 -0.068814 -0.161746 -0.001390 -0.001259 0.160212 -0.055141 -0.052282 0.037566 -0.012155 0.010066 0.017559 -0.006062 0.088143 0.015617 -0.008741 0.071137 -0.013295 0.008750 0.065139 -0.003581 0.011915 0.060224 0.069591 -0.011164 -0.091116 0.044903 -0.061336 -0.130624 -0.071983 0.034510 -0.129560 -0.045318 0.004286 -0.091814 -0.027596 0.022889 0.079937 -0.021215 -0.007751 0.088593 0.014638 0.004259 0.059811 0.038351 -0.007780 0.016106 -0.034438 0.030675 0.039369 -0.056768 0.068279 -0.008527 0.042180 0.021994 0.013787 -0.005065 -0.073365 -0.023408 -0.180026 -0.005749 -0.030540 0.170690 -0.041269 -0.044601 0.045755 0.015661 -0.032056 0.019021 -0.004738 0.089238 0.015960 -0.011021 0.072084 -0.015491 0.010014 0.063550 -0.003835 0.011869 0.057825 0.073638 -0.005741 -0.093429 0.047911 -0.073062 -0.125386 -0.074415 0.043150 -0.140963 -0.045595 0.008796 -0.092647 -0.015134 -0.014686 0.077951 -0.006207 -0.021506 0.084666 -0.011947 -0.019524 0.030032 0.044819 0.075359 -0.117063 -0.072286 0.083846 0.028172 -0.259291 0.178970 0.091935 0.094118 -0.239389 0.120149 0.180695 -0.037659 0.048352 -0.197835 -0.016022 -0.072652 0.169377 -0.026266 -0.023858 0.056499 0.057609 -0.097957 0.020081 -0.004222 0.089846 0.016222 -0.012773 0.072583 -0.016319 0.010502 0.064137 -0.003566 0.011149 0.057197 0.072825 -0.005093 -0.092321 0.047797 -0.073342 -0.123746 -0.072072 0.043490 -0.141808 -0.045076 0.008673 -0.087946 -0.013655 -0.020605 0.065120 0.001912 -0.025595 0.072291 -0.016288 -0.020648 0.023471 0.033711 0.088186 -0.120831 -0.059468 0.083685 0.017457 -0.250106 0.170329 0.102908 0.087524 -0.237726 0.118681 0.178957 -0.033663 0.049054 -0.190769 -0.018879 -0.081324 0.154100 -0.018243 -0.003110 0.054191 0.054775 -0.081659 0.021877 -0.002467 0.090486 0.016789 -0.014319 0.072705 -0.017796 0.012198 0.062637 -0.002349 0.011322 0.054165 0.070179 -0.001779 -0.089794 0.046749 -0.072603 -0.119470 -0.064499 0.045457 -0.146070 -0.043638 0.009569 -0.075047 -0.002917 -0.039210 0.030226 0.024867 -0.035423 0.034597 -0.026958 -0.021396 0.003846 0.003690 0.124317 -0.133470 -0.014829 0.077777 -0.024515 -0.218354 0.142604 0.134576 0.068706 -0.228641 0.112436 0.173278 -0.017702 0.049221 -0.177411 -0.028395 -0.082139 0.096857 -0.006384 0.060386 0.045760 0.045076 -0.034776 0.024539 0.001109 0.090449 0.016274 -0.019317 0.074403 -0.023041 0.016217 0.062667 -0.002448 0.010242 0.049687 0.062981 0.004225 -0.084046 0.042060 -0.071552 -0.109084 -0.049835 0.049033 -0.154221 -0.041947 0.011038 -0.051799 0.014666 -0.079953 -0.045224 0.069246 -0.055349 -0.043721 -0.046194 -0.022114 -0.036656 -0.065731 0.201537 -0.169186 0.079302 0.066473 -0.132391 -0.156481 0.075697 0.209346 0.040956 -0.216484 0.113222 0.168679 0.018040 0.043989 -0.092396 -0.031101 -0.047316 -0.061048 0.029001 0.173308 0.020419 0.013258 0.056573 0.024004 -0.000674 0.090336 0.016725 -0.018455 0.073610 -0.021033 0.014199 0.062372 -0.001927 0.010021 0.050822 0.065580 0.001634 -0.086083 0.043999 -0.072498 -0.112666 -0.054160 0.047240 -0.151663 -0.042314 0.009872 -0.058920 0.008750 -0.068456 -0.021088 0.056153 -0.049038 -0.019157 -0.040742 -0.022635 -0.023857 -0.043255 0.175735 -0.157917 0.049415 0.069090 -0.094608 -0.173998 0.099299 0.184103 0.051647 -0.219117 0.110559 0.169304 0.005623 0.045518 -0.129659 -0.027225 -0.060063 -0.008280 0.020863 0.141543 0.029792 0.024523 0.027160 0.023718 0.000222 0.090619 0.015733 -0.017964 0.072410 -0.022267 0.015150 0.062362 -0.002173 0.010760 0.049975 0.064154 -0.000807 -0.096782 0.043998 -0.063598 -0.129586 -0.052087 0.045415 -0.154157 -0.043898 0.009014 -0.059605 -0.014073 -0.036904 -0.016231 0.039207 -0.038178 -0.016522 -0.009731 -0.011184 -0.018180 -0.039302 0.110501 -0.052549 0.042669 0.049889 -0.065616 -0.044244 0.027593 0.137078 0.045130 -0.053683 0.035747 0.063133 -0.032067 0.005279 -0.114473 -0.025438 -0.037879 -0.015518 0.014061 0.098583 0.020023 -0.002784 0.095054 0.024238 0.000031 0.091125 0.015565 -0.018316 0.071651 -0.022553 0.015080 0.062759 -0.001449 0.010620 0.049548 0.063436 -0.004599 -0.108228 0.045012 -0.054297 -0.148490 -0.048711 0.042318 -0.156467 -0.044792 0.007073 -0.059701 -0.040432 -0.001717 -0.010751 0.020791 -0.026374 -0.014002 0.023815 0.001447 -0.011573 -0.037778 0.043119 0.048047 0.035933 0.026733 -0.037406 0.093141 -0.046970 0.085451 0.035237 0.128703 -0.041424 -0.051292 -0.074694 -0.039304 -0.095914 -0.020507 -0.013077 -0.021617 0.008106 0.058911 0.007369 -0.035756 0.172930 0.024111 0.000213 0.091669 0.015054 -0.018268 0.071102 -0.022952 0.015057 0.063395 -0.001284 0.010730 0.049684 0.066098 -0.005010 -0.113605 0.043973 -0.050597 -0.153968 -0.051248 0.043148 -0.154373 -0.045509 0.004283 -0.063269 -0.040402 0.013867 0.003795 0.004071 -0.011791 -0.003830 0.030831 0.002473 -0.006522 -0.021774 0.011450 0.058192 0.023747 0.005542 -0.007621 0.082033 -0.026413 0.061750 0.023857 0.069203 -0.033887 -0.018331 -0.026984 -0.025204 -0.086963 -0.019656 0.002868 -0.021272 -0.004952 0.025250 -0.004038 -0.012297 0.134574 0.024452 0.000377 0.092342 0.014717 -0.017775 0.069257 -0.023038 0.015263 0.063999 -0.000250 0.011336 0.048919 0.072972 -0.005781 -0.126747 0.042457 -0.041819 -0.167401 -0.056781 0.045290 -0.148875 -0.046703 -0.001686 -0.070861 -0.042257 0.047972 0.032259 -0.037007 0.023076 0.019167 0.048506 0.005718 0.003912 0.016061 -0.063774 0.080453 0.002427 -0.042099 0.054159 0.057275 0.013725 0.014787 -0.006122 -0.058107 -0.016576 0.048466 0.078735 0.003713 -0.064470 -0.016431 0.048015 -0.025898 -0.029371 -0.052412 -0.024804 0.035350 0.051889 0.024871 0.000533 0.092451 0.014755 -0.018413 0.069890 -0.022774 0.015149 0.064489 0.000295 0.010786 0.049250 0.074418 -0.002131 -0.118902 0.037473 -0.043582 -0.149279 -0.059871 0.047213 -0.142416 -0.043381 -0.005016 -0.073527 0.003464 0.020442 0.025818 -0.017903 0.019783 0.027135 0.003615 0.006356 0.001493 0.011237 -0.037849 0.054791 0.002995 -0.026239 0.047360 0.021755 0.014475 0.000603 -0.001936 -0.052396 0.005695 0.054662 0.062029 0.012273 -0.060401 -0.013728 0.056659 -0.029692 -0.029922 -0.052581 -0.013583 0.032510 0.028798 0.025213 0.000882 0.092048 0.014402 -0.018563 0.070591 -0.022492 0.015265 0.064795 0.000879 0.010782 0.048847 0.076602 0.005674 -0.104031 0.027350 -0.046180 -0.114413 -0.066339 0.051535 -0.130075 -0.036960 -0.011113 -0.079481 0.091948 -0.029007 0.016437 0.015789 0.013667 0.044458 -0.084192 0.006931 -0.005263 0.003088 0.012381 0.002204 0.008856 0.008518 0.030175 -0.049179 0.015026 -0.018315 0.005469 -0.042212 0.055221 0.065117 0.025534 0.032878 -0.043800 -0.011834 0.062684 -0.037346 -0.036379 -0.049991 0.005595 0.029093 -0.018769 0.025936 0.000720 0.091849 0.014800 -0.019399 0.072146 -0.022473 0.015065 0.066152 0.001277 0.010576 0.049735 0.075013 0.011032 -0.091144 0.025205 -0.052015 -0.113285 -0.065668 0.051820 -0.108310 -0.034478 -0.011209 -0.062163 0.045898 -0.017751 0.002728 0.014740 0.021158 0.015887 -0.031727 0.010695 0.008860 0.009873 -0.010236 -0.000639 0.015000 0.013937 0.014956 0.002573 -0.013972 -0.019886 0.012311 0.062572 0.013812 -0.015164 -0.030930 0.016290 -0.049052 -0.010185 0.042555 -0.037146 -0.029645 -0.009509 0.013086 -0.002234 0.009965 0.026439 0.000728 0.091585 0.015130 -0.019941 0.072644 -0.022409 0.014999 0.066711 0.001577 0.010370 0.050076 0.074366 0.013537 -0.085395 0.024304 -0.054821 -0.113191 -0.065160 0.051861 -0.098414 -0.033194 -0.011288 -0.054206 0.021624 -0.015398 -0.006292 0.013153 0.024203 0.002582 -0.004972 0.012184 0.013716 0.014263 -0.021903 -0.003519 0.018486 0.016284 0.008421 0.028030 -0.026836 -0.020445 0.013322 0.115368 -0.004899 -0.055061 -0.056605 0.010452 -0.049969 -0.009941 0.036899 -0.036640 -0.024961 0.009160 0.016712 -0.017840 0.024115 0.026236 0.001109 0.091437 0.015002 -0.020097 0.073130 -0.022974 0.014970 0.067395 0.001247 0.010676 0.050344 0.071902 0.017796 -0.075643 0.026048 -0.061571 -0.112938 -0.062206 0.051818 -0.080429 -0.034098 -0.007925 -0.039163 -0.026561 0.008830 -0.009135 0.000704 0.019857 -0.020000 0.046090 0.000695 0.023639 0.027628 -0.022460 -0.033483 0.011169 0.000210 -0.002800 -0.003142 0.015808 0.000786 0.004340 0.006764 0.004457 -0.018845 -0.005803 0.025638 -0.046993 -0.009562 0.013870 -0.027896 -0.016375 0.050772 0.012350 -0.004740 -0.027876 0.026631 0.001122 0.091661 0.015291 -0.020322 0.073609 -0.022870 0.014946 0.067896 0.001522 0.010660 0.050742 0.071580 0.018889 -0.072821 0.026909 -0.063530 -0.112761 -0.061005 0.051698 -0.075281 -0.034006 -0.007052 -0.034739 -0.040111 0.016307 -0.009658 -0.003108 0.016959 -0.026261 0.060769 -0.001559 0.027610 0.031167 -0.022277 -0.040936 0.010304 -0.003219 -0.005181 -0.011776 0.028450 0.005468 0.000934 -0.024698 0.005492 -0.007786 0.008974 0.028176 -0.050964 -0.010502 0.006047 -0.024914 -0.013369 0.062911 0.011435 -0.001478 -0.041975 0.025936 0.001089 0.092792 0.014776 -0.020503 0.073607 -0.022877 0.014398 0.068236 0.001316 0.010449 0.050585 0.068204 0.016710 -0.069089 0.030791 -0.061350 -0.101023 -0.054803 0.050065 -0.077514 -0.035354 -0.003733 -0.035620 -0.004970 0.013529 -0.001713 0.005753 -0.014368 -0.014337 0.028081 -0.006548 0.012822 0.009080 0.017387 -0.013290 -0.009683 0.005541 -0.000935 0.002633 0.017285 -0.009717 -0.003216 -0.033235 0.003370 -0.002586 0.011742 0.013913 -0.045955 -0.006932 0.002570 -0.013375 -0.005237 0.042376 0.006247 -0.006290 -0.037034 0.025877 0.001002 0.093424 0.014810 -0.020722 0.073282 -0.022436 0.013911 0.068253 0.001673 0.010249 0.050124 0.065375 0.014509 -0.065866 0.035182 -0.059244 -0.089913 -0.047818 0.048336 -0.080619 -0.036114 -0.000335 -0.037318 0.030657 0.009999 0.005784 0.014873 -0.046664 -0.002457 -0.007077 -0.010460 -0.003094 -0.010132 0.056893 0.012013 -0.034308 0.013860 0.002731 0.016982 0.008916 -0.024090 -0.003433 -0.040692 0.001409 0.000162 0.015651 -0.000204 -0.044406 -0.007081 0.004623 -0.001436 0.002989 0.024535 0.001569 -0.011114 -0.032619 0.025353 0.000729 0.093748 0.014429 -0.020753 0.073829 -0.022705 0.014007 0.069386 0.001298 0.010069 0.050338 0.069195 0.011398 -0.062981 0.038472 -0.055356 -0.090076 -0.048960 0.049103 -0.079073 -0.034508 -0.000968 -0.025886 0.002228 0.011644 -0.005017 0.009118 -0.019035 0.005797 0.009405 -0.002058 -0.008028 -0.003020 0.016115 0.020037 -0.022392 0.016078 0.013543 0.018463 -0.020046 -0.019558 -0.014255 0.023708 -0.024932 -0.014191 -0.009225 -0.022147 -0.035154 -0.005447 0.011036 0.001446 0.008767 -0.002214 0.005778 -0.028730 0.002197 0.025294 0.001024 0.093119 0.014462 -0.020358 0.073308 -0.022569 0.014447 0.069019 0.001352 0.010344 0.049552 0.071251 0.010335 -0.062499 0.040222 -0.053098 -0.091077 -0.049265 0.049888 -0.079144 -0.033525 -0.000903 -0.021315 -0.013735 0.009871 -0.007972 0.006420 -0.006306 0.009392 0.018160 0.001999 -0.009587 -0.000576 -0.003350 0.025025 -0.015584 0.018181 0.018592 0.017471 -0.034576 -0.016443 -0.018216 0.053011 -0.038482 -0.021424 -0.020895 -0.034993 -0.032924 -0.003104 0.020386 0.005212 0.010366 -0.014775 0.007974 -0.036876 0.017892 0.025420 0.000730 0.092611 0.014604 -0.020202 0.073112 -0.022538 0.014733 0.069011 0.001214 0.010399 0.049389 0.075820 0.010429 -0.059678 0.042193 -0.052404 -0.088025 -0.050592 0.054087 -0.076625 -0.031018 -0.004341 -0.015556 -0.017707 0.000782 -0.006025 -0.003767 0.016621 0.003934 0.007517 0.006658 -0.005887 0.007822 -0.019301 -0.014558 0.001662 -0.006604 0.002792 -0.027338 -0.001190 0.006633 -0.017097 -0.012367 -0.009953 0.014527 0.010872 -0.019796 -0.026613 -0.006355 0.024832 -0.003987 0.008085 -0.016665 0.009878 -0.010632 -0.009546 0.025415 0.000267 0.092410 0.014685 -0.020570 0.073035 -0.022528 0.014421 0.068896 0.001111 0.010014 0.049293 0.077019 0.010030 -0.058643 0.042694 -0.052572 -0.086837 -0.050914 0.054819 -0.075640 -0.030310 -0.005706 -0.013785 -0.018255 -0.001533 -0.006351 -0.007329 0.022880 0.002229 0.005152 0.007498 -0.005307 0.011001 -0.023054 -0.024686 0.006898 -0.013052 0.000257 -0.040240 0.009054 0.013838 -0.017113 -0.030564 -0.001838 0.024150 0.018897 -0.015070 -0.028497 -0.006691 0.024787 -0.003333 0.009947 -0.019783 0.010391 -0.004086 -0.016804 0.025503 0.000410 0.092435 0.014717 -0.020112 0.073354 -0.022638 0.014912 0.068832 0.000793 0.010507 0.049473 0.076869 0.011215 -0.059300 0.043613 -0.050406 -0.084678 -0.047796 0.057606 -0.078452 -0.028970 -0.007588 -0.016335 0.005143 -0.010628 0.001368 -0.004217 0.017376 -0.005483 -0.026383 0.006883 -0.004400 0.001330 -0.010029 -0.023225 0.007320 -0.029004 -0.019670 -0.012334 0.009000 0.008599 -0.001029 -0.020198 0.010400 -0.000615 0.007388 -0.014743 -0.024090 -0.008762 0.024373 -0.011046 0.009895 -0.013863 0.003828 0.011535 -0.008686 0.025578 -0.000058 0.092264 0.014913 -0.020277 0.073321 -0.022676 0.014809 0.068497 0.000478 0.010416 0.049422 0.076764 0.011531 -0.059747 0.044270 -0.049330 -0.083152 -0.045520 0.059039 -0.080419 -0.027965 -0.009345 -0.018160 0.023309 -0.018376 0.006049 -0.002007 0.013242 -0.012622 -0.047944 0.007425 -0.005847 -0.007094 -0.001708 -0.022863 0.005893 -0.038453 -0.031484 0.008302 0.007085 0.004903 0.010809 -0.011969 0.018974 -0.018665 -0.002908 -0.012092 -0.021195 -0.002980 0.023088 -0.016044 0.009736 -0.007564 -0.001207 0.022121 -0.002567 0.025028 -0.000417 0.092139 0.014297 -0.020098 0.073168 -0.023525 0.014788 0.068677 -0.000353 0.010642 0.049570 0.075480 0.011602 -0.066075 0.044219 -0.047978 -0.092171 -0.042979 0.057042 -0.083812 -0.029079 -0.005871 -0.017414 0.000992 -0.007409 0.002318 -0.009042 0.007693 -0.006895 -0.020803 0.003579 -0.007401 -0.012499 -0.010440 -0.000307 -0.000797 -0.007405 -0.018993 0.017163 -0.021449 -0.005478 0.015941 0.022519 0.002928 -0.009142 -0.023516 -0.004083 -0.020709 -0.003947 0.012084 -0.006845 0.012319 -0.004475 -0.017347 0.008348 0.006219 0.024930 -0.000925 0.092079 0.014275 -0.020280 0.073173 -0.023781 0.014485 0.068804 -0.000692 0.010518 0.049715 0.074893 0.011331 -0.070738 0.044516 -0.047279 -0.098812 -0.040752 0.055220 -0.086188 -0.029556 -0.003554 -0.016715 -0.015458 -0.000010 -0.001064 -0.013775 0.004862 -0.003440 0.001154 0.000623 -0.008504 -0.016968 -0.017931 0.013700 -0.008651 0.017396 -0.008694 0.023709 -0.042195 -0.012607 0.020042 0.047536 -0.007935 -0.004155 -0.038978 0.000635 -0.020044 -0.005273 0.005988 -0.000805 0.016191 -0.002386 -0.028882 -0.001738 0.012988 0.025248 -0.001508 0.091685 0.014776 -0.020487 0.072915 -0.023438 0.013991 0.068405 -0.000586 0.010280 0.049510 0.073975 0.012365 -0.076784 0.043745 -0.049072 -0.103573 -0.039517 0.053502 -0.089028 -0.029355 -0.000827 -0.019489 -0.023839 0.002171 -0.003319 -0.017928 -0.004377 -0.004336 0.012943 -0.007826 -0.001621 -0.011407 -0.009462 0.007027 0.000600 0.016993 0.002772 -0.011233 -0.014599 0.000889 0.006841 -0.008778 -0.004786 0.026706 -0.006306 0.014595 -0.021776 -0.001340 0.001924 0.001216 0.014591 0.004672 -0.026971 0.000689 -0.011459 0.025503 -0.001693 0.091291 0.015202 -0.020162 0.072608 -0.023148 0.013994 0.067930 -0.000507 0.010567 0.049306 0.073512 0.013285 -0.080411 0.043355 -0.049815 -0.106466 -0.038756 0.052843 -0.090921 -0.029164 0.001065 -0.021316 -0.028004 0.003491 -0.004496 -0.018730 -0.009062 -0.004742 0.020391 -0.013461 0.003792 -0.008906 -0.004110 0.002499 0.004853 0.016232 0.007950 -0.030952 -0.001033 0.006856 -0.001050 -0.041132 -0.001345 0.046751 0.012617 0.024877 -0.028156 -0.001466 -0.002448 0.003616 0.015556 0.010638 -0.025809 0.002284 -0.025603 0.025532 -0.001547 0.091357 0.015376 -0.019740 0.072625 -0.022923 0.014113 0.067811 -0.000510 0.010832 0.049315 0.071710 0.013935 -0.083874 0.041923 -0.049989 -0.106454 -0.038969 0.052039 -0.094724 -0.029162 0.002486 -0.026527 -0.015116 -0.001254 -0.001595 -0.014105 -0.018719 -0.003889 0.008542 -0.016293 0.009466 -0.007793 0.009931 0.007531 0.008532 -0.000649 0.009138 -0.018918 0.012348 0.006577 -0.005414 -0.036758 -0.004187 0.015550 0.015706 0.015403 -0.024228 -0.002420 -0.001280 0.002208 0.013251 0.008250 -0.012234 0.002726 -0.014942 0.025948 -0.001053 0.091667 0.015762 -0.019032 0.073202 -0.022437 0.014527 0.068009 -0.000373 0.011397 0.049779 0.068917 0.015173 -0.089172 0.039771 -0.050073 -0.106090 -0.039206 0.050978 -0.100875 -0.028929 0.005012 -0.035178 0.004799 -0.008884 0.002612 -0.005107 -0.035702 0.000273 -0.008351 -0.022140 0.018393 -0.006667 0.033215 0.018194 0.013887 -0.027901 0.011664 0.000069 0.033391 0.008621 -0.013952 -0.029322 -0.008013 -0.034919 0.020657 0.001912 -0.020715 -0.003278 -0.012581 0.001319 0.009032 0.004301 0.010185 0.004003 0.003282 0.025733 -0.000873 0.090889 0.015366 -0.018634 0.072984 -0.022850 0.014940 0.067929 -0.000884 0.011709 0.049378 0.068781 0.013179 -0.086975 0.038495 -0.049008 -0.106819 -0.043921 0.049750 -0.102394 -0.030884 0.004563 -0.035564 0.003379 -0.006369 -0.000058 0.005802 -0.028596 0.008906 -0.004447 -0.012203 0.005507 -0.007660 0.015277 0.014368 -0.001293 -0.010735 0.017943 0.002161 0.015733 0.005472 -0.006688 0.013436 -0.013095 -0.044291 -0.004917 -0.001943 -0.011212 -0.004001 -0.001395 -0.001072 0.002514 -0.006384 0.015484 -0.005766 0.021250 0.025225 -0.001458 0.090691 0.015043 -0.018683 0.072937 -0.023243 0.014573 0.068177 -0.001511 0.011521 0.049372 0.068493 0.011158 -0.084982 0.037350 -0.048782 -0.106981 -0.047589 0.048264 -0.103054 -0.032519 0.003585 -0.035390 0.002788 -0.003784 -0.001476 0.014509 -0.025144 0.016388 -0.001967 -0.004617 -0.004556 -0.007462 0.002432 0.010943 -0.012890 0.001120 0.022363 0.003721 0.002463 0.003003 -0.001384 0.047547 -0.014866 -0.051058 -0.024391 -0.003712 -0.002209 -0.000849 -0.001957 -0.004513 -0.001062 -0.012081 0.019217 -0.013891 0.035181 0.025711 -0.001069 0.090835 0.015276 -0.018600 0.073173 -0.022904 0.014905 0.068229 -0.000999 0.011617 0.049572 0.068887 0.011996 -0.085692 0.038063 -0.048713 -0.107028 -0.046107 0.048981 -0.103103 -0.031682 0.004118 -0.035562 0.002575 -0.004693 -0.000456 0.012242 -0.026677 0.013675 -0.003077 -0.008420 -0.000478 -0.008946 0.007175 0.012287 -0.008836 -0.002639 0.021533 0.002808 0.007243 0.004042 -0.004192 0.034434 -0.014514 -0.048083 -0.017088 -0.002801 -0.006412 -0.002537 -0.002179 -0.002286 0.000698 -0.011338 0.017963 -0.010730 0.029803 0.025413 -0.001882 0.090368 0.015113 -0.018908 0.073318 -0.023432 0.014341 0.068643 -0.001682 0.011323 0.049935 0.069723 0.010146 -0.082861 0.037028 -0.049981 -0.107779 -0.049302 0.048908 -0.098635 -0.033358 -0.000615 -0.030599 -0.006328 -0.000115 -0.001274 0.003589 -0.006968 0.014259 0.006324 -0.004215 -0.002579 -0.000165 -0.008597 -0.010846 -0.008040 0.006455 0.011978 -0.028597 0.007024 0.008875 -0.010228 -0.012146 0.004111 0.011601 0.007149 0.014943 0.000305 0.002936 -0.000042 -0.009895 -0.002849 -0.001253 0.001931 -0.002005 -0.000560 0.025407 -0.001706 0.090619 0.014993 -0.018922 0.073107 -0.023441 0.014486 0.068339 -0.001523 0.011283 0.049596 0.069677 0.010326 -0.083094 0.037121 -0.049885 -0.107805 -0.049100 0.048985 -0.099024 -0.033258 -0.000243 -0.031104 -0.005631 -0.000767 -0.001807 0.004284 -0.008032 0.014088 0.005312 -0.004536 -0.002224 -0.000719 -0.007326 -0.009208 -0.008227 0.005411 0.013251 -0.026356 0.006904 0.008163 -0.009816 -0.008138 0.002767 0.006745 0.005197 0.014296 0.000521 0.002651 0.000396 -0.009346 -0.002889 -0.002268 0.003358 -0.002799 0.001913 0.025624 -0.001665 0.090985 0.015212 -0.018677 0.073448 -0.023262 0.014552 0.068591 -0.001415 0.011536 0.050071 0.068319 0.009984 -0.082297 0.036981 -0.049421 -0.107852 -0.047460 0.049668 -0.096804 -0.033342 -0.003892 -0.028949 -0.000659 -0.001411 0.002901 -0.002344 -0.003567 0.004171 -0.000012 -0.006616 0.002750 0.001226 -0.004785 0.001593 -0.004829 -0.001014 0.001882 -0.004648 -0.001853 -0.000124 -0.011335 0.001106 0.002353 -0.001568 0.003251 0.005804 -0.001829 0.003010 0.000106 -0.010155 -0.002491 0.006148 -0.004503 0.002287 0.005223 0.025803 -0.001708 0.090947 0.015366 -0.018703 0.073475 -0.023094 0.014494 0.068433 -0.001241 0.011484 0.050072 0.067695 0.009694 -0.082103 0.036995 -0.049278 -0.108151 -0.046408 0.049985 -0.095722 -0.033316 -0.006034 -0.027855 0.001991 -0.001900 0.004597 -0.006105 0.000157 -0.000323 -0.003370 -0.007267 0.004999 0.002155 -0.003366 0.006964 -0.003524 -0.004430 -0.003632 0.007126 -0.006054 -0.003569 -0.011786 0.006919 0.002206 -0.007351 0.001854 0.002844 -0.001627 0.002342 -0.000128 -0.010743 -0.002980 0.010155 -0.008565 0.004791 0.006790 0.025554 -0.001557 0.090749 0.015171 -0.018484 0.073452 -0.023057 0.014546 0.068372 -0.001312 0.011540 0.049950 0.066446 0.008964 -0.078827 0.036469 -0.049601 -0.106856 -0.046350 0.049619 -0.093444 -0.033568 -0.007784 -0.024984 0.001742 -0.001870 0.002250 -0.003592 0.001304 -0.004817 -0.003315 -0.003162 0.004533 -0.000508 -0.003332 0.004713 -0.008978 -0.001687 -0.004325 0.003200 -0.003116 -0.001866 -0.003025 -0.003065 0.005722 -0.003570 -0.000322 0.005051 -0.000769 0.002830 -0.001197 -0.010974 -0.001218 0.009448 -0.009564 0.006395 0.002077 0.024923 -0.001203 0.090946 0.014641 -0.018005 0.073937 -0.023197 0.014731 0.068768 -0.001629 0.011727 0.050225 0.064244 0.007792 -0.072653 0.035372 -0.050112 -0.104014 -0.046539 0.049108 -0.089204 -0.034173 -0.010573 -0.019666 -0.000503 -0.002546 -0.000453 -0.001031 0.003956 -0.011354 -0.003105 0.005049 0.000289 -0.005961 -0.002780 -0.001218 -0.014755 0.002908 -0.004541 -0.002734 0.002806 0.000312 0.010745 -0.015465 0.013349 0.004208 -0.005170 0.006993 -0.001260 -0.000891 -0.002977 -0.007741 -0.000686 0.006600 -0.011504 0.009355 -0.005338 0.025113 -0.001005 0.090881 0.014755 -0.017888 0.073483 -0.023024 0.014897 0.068447 -0.001448 0.011861 0.049734 0.063933 0.007160 -0.071277 0.035305 -0.050419 -0.102913 -0.046804 0.048691 -0.088048 -0.034275 -0.011110 -0.017967 -0.001235 -0.002195 -0.001636 0.000442 0.005811 -0.009565 -0.003620 0.006647 0.001422 -0.004731 -0.001935 0.000907 -0.011265 0.003129 -0.004313 -0.001383 -0.001842 -0.000687 0.007742 -0.007989 0.008297 0.000869 -0.006065 0.003256 -0.003020 -0.000211 -0.001732 -0.007288 -0.001639 0.003948 -0.010067 0.004101 -0.002238 0.024903 -0.000663 0.090791 0.014591 -0.017490 0.073385 -0.022425 0.014850 0.068472 -0.001022 0.011754 0.049502 0.063005 0.005015 -0.067640 0.034980 -0.051458 -0.099699 -0.048082 0.046923 -0.085236 -0.034989 -0.012307 -0.014324 -0.006235 -0.002061 -0.004897 0.000575 0.008405 -0.006464 -0.004491 0.010743 0.002417 -0.002847 -0.001039 0.005516 0.000960 0.005963 -0.003239 -0.001708 -0.012674 -0.002577 -0.000997 0.012435 -0.003684 -0.007276 -0.011065 -0.009320 -0.003660 0.001121 0.003404 0.001233 0.002420 -0.002577 -0.006512 -0.010873 0.006170 0.025300 -0.000666 0.090919 0.014869 -0.017567 0.073343 -0.022576 0.015080 0.068454 -0.001146 0.012034 0.049652 0.063410 0.005643 -0.068479 0.035232 -0.051084 -0.100456 -0.047697 0.047530 -0.086127 -0.034681 -0.011816 -0.015403 -0.004697 -0.002115 -0.003767 0.000516 0.007770 -0.006905 -0.003721 0.009827 0.001529 -0.003367 -0.001393 0.004087 -0.002279 0.005820 -0.003494 -0.001917 -0.010196 -0.001983 0.001222 0.006921 -0.000856 -0.005233 -0.009326 -0.006184 -0.004027 -0.000021 0.002396 -0.001855 0.000354 -0.000703 -0.007354 -0.006795 0.003978 0.025051 -0.000760 0.090939 0.014677 -0.017641 0.073311 -0.022570 0.014883 0.068650 -0.001229 0.011781 0.049861 0.063479 0.005333 -0.068599 0.035135 -0.051857 -0.099165 -0.048637 0.047087 -0.085741 -0.035838 -0.011412 -0.015940 -0.003885 0.000493 -0.001855 -0.003375 0.006196 -0.004584 -0.004256 0.005717 0.000685 -0.000431 0.002131 0.000431 0.001004 0.000612 -0.003365 -0.005875 -0.003436 0.000042 -0.002390 -0.003430 0.000736 -0.001997 -0.001553 -0.005858 -0.004552 0.000829 0.002529 0.001200 0.001764 -0.001604 -0.005512 -0.006737 -0.000474</matrix>
               </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="1.05899"
                           xFract="0.13711775"
                           y3="0.60881"
                           yFract="0.13573996"
                           z3="5.40691"
                           zFract="0.25086108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.14001948"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.49685"
                           zFract="0.24757039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64691"
                           xFract="0.63601187"
                           y3="0.62165"
                           yFract="0.13860276"
                           z3="5.54381"
                           zFract="0.24982694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9231"
                           xFract="0.63416811"
                           y3="2.85975"
                           yFract="0.63760836"
                           z3="5.65337"
                           zFract="0.24757232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24799"
                           xFract="0.2944124"
                           y3="1.26226"
                           yFract="0.28143283"
                           z3="7.61527"
                           zFract="0.35046215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51505"
                           xFract="0.28730287"
                           y3="3.53188"
                           yFract="0.78746611"
                           z3="7.73132"
                           zFract="0.34848722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78536"
                           xFract="0.78501085"
                           y3="1.2618"
                           yFract="0.28133027"
                           z3="7.77169"
                           zFract="0.35051644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10598"
                           xFract="0.78806834"
                           y3="3.53311"
                           yFract="0.78774035"
                           z3="7.80678"
                           zFract="0.34456692"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36985"
                           xFract="0.41706202"
                           y3="2.11078"
                           yFract="0.4706184"
                           z3="10.04389"
                           zFract="0.46031632"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.05816"
                           xFract="0.94908507"
                           y3="2.00008"
                           yFract="0.44593679"
                           z3="9.98161"
                           zFract="0.44980758"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35816"
                           xFract="0.93386351"
                           y3="4.40008"
                           yFract="0.98103953"
                           z3="8.68161"
                           zFract="0.38075368"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06026"
                           xFract="0.1371878"
                           y3="0.61039"
                           yFract="0.13609223"
                           z3="5.40443"
                           zFract="0.25073785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36585"
                           xFract="0.1400528"
                           y3="2.85727"
                           yFract="0.63705542"
                           z3="5.49633"
                           zFract="0.24755106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64592"
                           xFract="0.63573495"
                           y3="0.62242"
                           yFract="0.13877444"
                           z3="5.54176"
                           zFract="0.24973186"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9239"
                           xFract="0.63438942"
                           y3="2.85915"
                           yFract="0.63747458"
                           z3="5.65634"
                           zFract="0.24771105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24903"
                           xFract="0.29492443"
                           y3="1.25946"
                           yFract="0.28080854"
                           z3="7.60254"
                           zFract="0.34986361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51929"
                           xFract="0.28812592"
                           y3="3.53185"
                           yFract="0.78745942"
                           z3="7.72509"
                           zFract="0.3481813"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78566"
                           xFract="0.78346512"
                           y3="1.27624"
                           yFract="0.2845498"
                           z3="7.75529"
                           zFract="0.34971821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1036"
                           xFract="0.78751825"
                           y3="3.53392"
                           yFract="0.78792095"
                           z3="7.80248"
                           zFract="0.34436969"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39459"
                           xFract="0.42143516"
                           y3="2.11447"
                           yFract="0.47144112"
                           z3="10.0642"
                           zFract="0.46119638"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.03145"
                           xFract="0.94396234"
                           y3="1.99971"
                           yFract="0.44585429"
                           z3="9.99634"
                           zFract="0.45057978"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35655"
                           xFract="0.93529592"
                           y3="4.38438"
                           yFract="0.97753906"
                           z3="8.68828"
                           zFract="0.38109903"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06275"
                           xFract="0.13732601"
                           y3="0.61348"
                           yFract="0.13678118"
                           z3="5.39957"
                           zFract="0.25049636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36425"
                           xFract="0.14011553"
                           y3="2.85392"
                           yFract="0.6363085"
                           z3="5.49533"
                           zFract="0.24751413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64398"
                           xFract="0.63519219"
                           y3="0.62393"
                           yFract="0.13911111"
                           z3="5.53772"
                           zFract="0.24954445"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92548"
                           xFract="0.63482593"
                           y3="2.85797"
                           yFract="0.63721149"
                           z3="5.66216"
                           zFract="0.24798287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25107"
                           xFract="0.29592967"
                           y3="1.25396"
                           yFract="0.27958226"
                           z3="7.57754"
                           zFract="0.34868817"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52761"
                           xFract="0.28974108"
                           y3="3.53179"
                           yFract="0.78744604"
                           z3="7.71284"
                           zFract="0.34757981"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78627"
                           xFract="0.7804311"
                           y3="1.30462"
                           yFract="0.29087739"
                           z3="7.72306"
                           zFract="0.34814942"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09891"
                           xFract="0.78643606"
                           y3="3.5355"
                           yFract="0.78827322"
                           z3="7.79402"
                           zFract="0.3439817"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44321"
                           xFract="0.43002962"
                           y3="2.12172"
                           yFract="0.47305758"
                           z3="10.1041"
                           zFract="0.46292525"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.97896"
                           xFract="0.93389557"
                           y3="1.99898"
                           yFract="0.44569153"
                           z3="10.02527"
                           zFract="0.4520965"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35338"
                           xFract="0.93810934"
                           y3="4.35353"
                           yFract="0.97066076"
                           z3="8.70139"
                           zFract="0.38177783"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06489"
                           xFract="0.13745652"
                           y3="0.61603"
                           yFract="0.13734973"
                           z3="5.39357"
                           zFract="0.25020303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36284"
                           xFract="0.14014392"
                           y3="2.85121"
                           yFract="0.63570428"
                           z3="5.49381"
                           zFract="0.24745105"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64256"
                           xFract="0.63479327"
                           y3="0.62505"
                           yFract="0.13936082"
                           z3="5.53249"
                           zFract="0.24930008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92692"
                           xFract="0.6351643"
                           y3="2.85743"
                           yFract="0.63709109"
                           z3="5.66608"
                           zFract="0.24816444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25156"
                           xFract="0.29633204"
                           y3="1.25119"
                           yFract="0.27896467"
                           z3="7.55798"
                           zFract="0.34776913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53229"
                           xFract="0.29056701"
                           y3="3.5325"
                           yFract="0.78760435"
                           z3="7.70247"
                           zFract="0.34707618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78764"
                           xFract="0.77906112"
                           y3="1.31934"
                           yFract="0.29415935"
                           z3="7.69765"
                           zFract="0.34692281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09718"
                           xFract="0.7859028"
                           y3="3.53729"
                           yFract="0.78867232"
                           z3="7.78818"
                           zFract="0.34370835"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43184"
                           xFract="0.4270507"
                           y3="2.12875"
                           yFract="0.47462498"
                           z3="10.13844"
                           zFract="0.46456543"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.9877"
                           xFract="0.93579962"
                           y3="1.99705"
                           yFract="0.44526122"
                           z3="10.05413"
                           zFract="0.45343524"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35026"
                           xFract="0.9397063"
                           y3="4.33372"
                           yFract="0.96624394"
                           z3="8.70837"
                           zFract="0.38214903"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07131"
                           xFract="0.13784918"
                           y3="0.62367"
                           yFract="0.13905314"
                           z3="5.37557"
                           zFract="0.24932305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35862"
                           xFract="0.14023211"
                           y3="2.84307"
                           yFract="0.63388939"
                           z3="5.48924"
                           zFract="0.24726135"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6383"
                           xFract="0.63359652"
                           y3="0.62841"
                           yFract="0.14010996"
                           z3="5.51681"
                           zFract="0.24856746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93124"
                           xFract="0.63618051"
                           y3="2.8558"
                           yFract="0.63672767"
                           z3="5.67787"
                           zFract="0.24871059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25303"
                           xFract="0.29753916"
                           y3="1.24288"
                           yFract="0.27711187"
                           z3="7.4993"
                           zFract="0.34501203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54631"
                           xFract="0.29303981"
                           y3="3.53464"
                           yFract="0.78808148"
                           z3="7.67138"
                           zFract="0.34556627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79175"
                           xFract="0.77494898"
                           y3="1.36352"
                           yFract="0.3040097"
                           z3="7.62142"
                           zFract="0.34324295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09197"
                           xFract="0.78430249"
                           y3="3.54263"
                           yFract="0.78986292"
                           z3="7.77066"
                           zFract="0.3428884"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39773"
                           xFract="0.41811395"
                           y3="2.14984"
                           yFract="0.4793272"
                           z3="10.24143"
                           zFract="0.46948457"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.01391"
                           xFract="0.94150983"
                           y3="1.99126"
                           yFract="0.44397028"
                           z3="10.1407"
                           zFract="0.45745102"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3409"
                           xFract="0.94449605"
                           y3="4.2743"
                           yFract="0.95299568"
                           z3="8.72932"
                           zFract="0.38326306"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07313"
                           xFract="0.13796004"
                           y3="0.62584"
                           yFract="0.13953696"
                           z3="5.37045"
                           zFract="0.24907277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35742"
                           xFract="0.14025778"
                           y3="2.84075"
                           yFract="0.63337213"
                           z3="5.48793"
                           zFract="0.24720692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63709"
                           xFract="0.63325597"
                           y3="0.62937"
                           yFract="0.140324"
                           z3="5.51234"
                           zFract="0.24835859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93247"
                           xFract="0.63646939"
                           y3="2.85534"
                           yFract="0.63662511"
                           z3="5.68122"
                           zFract="0.24886576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25345"
                           xFract="0.29788358"
                           y3="1.24051"
                           yFract="0.27658346"
                           z3="7.48259"
                           zFract="0.34422691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5503"
                           xFract="0.29374455"
                           y3="3.53524"
                           yFract="0.78821525"
                           z3="7.66252"
                           zFract="0.34513601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79293"
                           xFract="0.77377994"
                           y3="1.3761"
                           yFract="0.30681453"
                           z3="7.59971"
                           zFract="0.34219492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09048"
                           xFract="0.78384561"
                           y3="3.54415"
                           yFract="0.79020182"
                           z3="7.76567"
                           zFract="0.34265489"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38802"
                           xFract="0.41557035"
                           y3="2.15584"
                           yFract="0.48066495"
                           z3="10.27076"
                           zFract="0.47088546"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.02138"
                           xFract="0.94313725"
                           y3="1.98961"
                           yFract="0.4436024"
                           z3="10.16534"
                           zFract="0.45859398"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33824"
                           xFract="0.94586097"
                           y3="4.25738"
                           yFract="0.94922321"
                           z3="8.73528"
                           zFract="0.38358"/>
                  </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 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="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07461"
                           xFract="0.13819618"
                           y3="0.62629"
                           yFract="0.13963729"
                           z3="5.35511"
                           zFract="0.24834447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35656"
                           xFract="0.14011595"
                           y3="2.84053"
                           yFract="0.63332308"
                           z3="5.48303"
                           zFract="0.24697874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63744"
                           xFract="0.63342248"
                           y3="0.62848"
                           yFract="0.14012557"
                           z3="5.49847"
                           zFract="0.2477051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9344"
                           xFract="0.6363805"
                           y3="2.8595"
                           yFract="0.63755262"
                           z3="5.67457"
                           zFract="0.2485397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25021"
                           xFract="0.29691734"
                           y3="1.24357"
                           yFract="0.27726571"
                           z3="7.46589"
                           zFract="0.34344375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54533"
                           xFract="0.2923339"
                           y3="3.53929"
                           yFract="0.78911824"
                           z3="7.65562"
                           zFract="0.34481825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79681"
                           xFract="0.77532749"
                           y3="1.36892"
                           yFract="0.30521368"
                           z3="7.5888"
                           zFract="0.34168131"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0970"
                           xFract="0.78477182"
                           y3="3.54716"
                           yFract="0.79087293"
                           z3="7.76799"
                           zFract="0.34274043"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39884"
                           xFract="0.41618282"
                           y3="2.16916"
                           yFract="0.48363477"
                           z3="10.32282"
                           zFract="0.4732866"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.00799"
                           xFract="0.9416081"
                           y3="1.98007"
                           yFract="0.44147537"
                           z3="10.19389"
                           zFract="0.45999468"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33493"
                           xFract="0.94636944"
                           y3="4.24704"
                           yFract="0.94691781"
                           z3="8.73169"
                           zFract="0.38343755"/>
                  </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 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="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07865"
                           xFract="0.13883952"
                           y3="0.62753"
                           yFract="0.13991376"
                           z3="5.31303"
                           zFract="0.24634669"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35422"
                           xFract="0.13972909"
                           y3="2.83994"
                           yFract="0.63319153"
                           z3="5.46958"
                           zFract="0.24635231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63839"
                           xFract="0.63387603"
                           y3="0.62605"
                           yFract="0.13958378"
                           z3="5.46041"
                           zFract="0.2459119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93971"
                           xFract="0.63613875"
                           y3="2.87092"
                           yFract="0.64009882"
                           z3="5.65632"
                           zFract="0.24764483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24131"
                           xFract="0.29426379"
                           y3="1.25197"
                           yFract="0.27913857"
                           z3="7.42011"
                           zFract="0.34129689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5317"
                           xFract="0.28846604"
                           y3="3.55039"
                           yFract="0.79159309"
                           z3="7.63669"
                           zFract="0.3439465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80746"
                           xFract="0.77957326"
                           y3="1.34923"
                           yFract="0.30082361"
                           z3="7.55885"
                           zFract="0.34027134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11489"
                           xFract="0.78731088"
                           y3="3.55544"
                           yFract="0.79271904"
                           z3="7.77434"
                           zFract="0.34297438"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42849"
                           xFract="0.41786014"
                           y3="2.20567"
                           yFract="0.49177502"
                           z3="10.46559"
                           zFract="0.47987162"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.97127"
                           xFract="0.93741445"
                           y3="1.95391"
                           yFract="0.43564275"
                           z3="10.27217"
                           zFract="0.46383519"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32586"
                           xFract="0.94776456"
                           y3="4.21869"
                           yFract="0.94059691"
                           z3="8.72186"
                           zFract="0.38304759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07892"
                           xFract="0.13892726"
                           y3="0.62721"
                           yFract="0.13984241"
                           z3="5.30158"
                           zFract="0.24580658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35393"
                           xFract="0.13957973"
                           y3="2.84078"
                           yFract="0.63337882"
                           z3="5.46561"
                           zFract="0.24616456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63939"
                           xFract="0.63417931"
                           y3="0.62506"
                           yFract="0.13936305"
                           z3="5.45079"
                           zFract="0.24545709"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94091"
                           xFract="0.63600979"
                           y3="2.87417"
                           yFract="0.64082343"
                           z3="5.65118"
                           zFract="0.24739359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23886"
                           xFract="0.29341363"
                           y3="1.25536"
                           yFract="0.27989441"
                           z3="7.41096"
                           zFract="0.34086688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52813"
                           xFract="0.28756595"
                           y3="3.55228"
                           yFract="0.79201448"
                           z3="7.63283"
                           zFract="0.34377165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81013"
                           xFract="0.78096573"
                           y3="1.34134"
                           yFract="0.29906446"
                           z3="7.55529"
                           zFract="0.34010896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1184"
                           xFract="0.78787618"
                           y3="3.55646"
                           yFract="0.79294645"
                           z3="7.77675"
                           zFract="0.34307618"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42136"
                           xFract="0.41514341"
                           y3="2.21772"
                           yFract="0.49446169"
                           z3="10.50506"
                           zFract="0.48173306"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.97684"
                           xFract="0.93957637"
                           y3="1.94414"
                           yFract="0.43346443"
                           z3="10.28912"
                           zFract="0.46463462"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32406"
                           xFract="0.94784748"
                           y3="4.21481"
                           yFract="0.93973182"
                           z3="8.71841"
                           zFract="0.3828966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07971"
                           xFract="0.13918549"
                           y3="0.62626"
                           yFract="0.1396306"
                           z3="5.26723"
                           zFract="0.2441863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35306"
                           xFract="0.13913055"
                           y3="2.84331"
                           yFract="0.6339429"
                           z3="5.45368"
                           zFract="0.24560035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6424"
                           xFract="0.63509331"
                           y3="0.62207"
                           yFract="0.1386964"
                           z3="5.42193"
                           zFract="0.24409266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94449"
                           xFract="0.63561905"
                           y3="2.88392"
                           yFract="0.64299729"
                           z3="5.63578"
                           zFract="0.24664087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23153"
                           xFract="0.29086703"
                           y3="1.26553"
                           yFract="0.2821619"
                           z3="7.38351"
                           zFract="0.33957679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51742"
                           xFract="0.28486789"
                           y3="3.55793"
                           yFract="0.7932742"
                           z3="7.62123"
                           zFract="0.34324618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81817"
                           xFract="0.78514893"
                           y3="1.31767"
                           yFract="0.29378701"
                           z3="7.5446"
                           zFract="0.33962126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12892"
                           xFract="0.78956793"
                           y3="3.55954"
                           yFract="0.79363317"
                           z3="7.78398"
                           zFract="0.34338157"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39996"
                           xFract="0.40698904"
                           y3="2.25389"
                           yFract="0.50252613"
                           z3="10.62345"
                           zFract="0.48731645"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.99357"
                           xFract="0.94606378"
                           y3="1.91485"
                           yFract="0.42693395"
                           z3="10.33996"
                           zFract="0.46703235"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31865"
                           xFract="0.94809434"
                           y3="4.20317"
                           yFract="0.93713658"
                           z3="8.70806"
                           zFract="0.38244365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08129"
                           xFract="0.13970308"
                           y3="0.62435"
                           yFract="0.13920475"
                           z3="5.19853"
                           zFract="0.24094575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35132"
                           xFract="0.13823218"
                           y3="2.84837"
                           yFract="0.63507108"
                           z3="5.42983"
                           zFract="0.24447241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.63691937"
                           y3="0.61609"
                           yFract="0.1373631"
                           z3="5.36423"
                           zFract="0.24136478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95166"
                           xFract="0.63483839"
                           y3="2.90343"
                           yFract="0.64734723"
                           z3="5.60498"
                           zFract="0.24513539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21686"
                           xFract="0.28577188"
                           y3="1.28587"
                           yFract="0.2866969"
                           z3="7.3286"
                           zFract="0.33699617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49598"
                           xFract="0.27946791"
                           y3="3.56923"
                           yFract="0.79579365"
                           z3="7.59804"
                           zFract="0.34219577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83424"
                           xFract="0.79351342"
                           y3="1.27033"
                           yFract="0.28323211"
                           z3="7.52321"
                           zFract="0.33864542"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14997"
                           xFract="0.79295448"
                           y3="3.56569"
                           yFract="0.79500437"
                           z3="7.79843"
                           zFract="0.34399187"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35716"
                           xFract="0.39068032"
                           y3="2.32623"
                           yFract="0.51865502"
                           z3="10.86025"
                           zFract="0.49848415"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.02702"
                           xFract="0.95903777"
                           y3="1.85626"
                           yFract="0.41387075"
                           z3="10.44166"
                           zFract="0.47182879"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30785"
                           xFract="0.9485908"
                           y3="4.1799"
                           yFract="0.93194831"
                           z3="8.68736"
                           zFract="0.38153768"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07868"
                           xFract="0.1392829"
                           y3="0.62359"
                           yFract="0.1390353"
                           z3="5.1828"
                           zFract="0.24021289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35176"
                           xFract="0.1378108"
                           y3="2.85293"
                           yFract="0.63608777"
                           z3="5.42116"
                           zFract="0.24405473"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65257"
                           xFract="0.63781802"
                           y3="0.61524"
                           yFract="0.13717359"
                           z3="5.3546"
                           zFract="0.24090014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95265"
                           xFract="0.63480322"
                           y3="2.90547"
                           yFract="0.64780207"
                           z3="5.60408"
                           zFract="0.24508669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21517"
                           xFract="0.2847388"
                           y3="1.29223"
                           yFract="0.28811492"
                           z3="7.31205"
                           zFract="0.3362101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50067"
                           xFract="0.28085552"
                           y3="3.5649"
                           yFract="0.79482823"
                           z3="7.58595"
                           zFract="0.34161943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83633"
                           xFract="0.79506475"
                           y3="1.2600"
                           yFract="0.28092894"
                           z3="7.51825"
                           zFract="0.33842278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13753"
                           xFract="0.79127359"
                           y3="3.55917"
                           yFract="0.79355067"
                           z3="7.79436"
                           zFract="0.34384676"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3533"
                           xFract="0.38565706"
                           y3="2.36474"
                           yFract="0.52724119"
                           z3="10.9748"
                           zFract="0.50383196"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.02695"
                           xFract="0.96278703"
                           y3="1.82238"
                           yFract="0.40631689"
                           z3="10.46926"
                           zFract="0.47318691"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31015"
                           xFract="0.94884665"
                           y3="4.1816"
                           yFract="0.93232734"
                           z3="8.68968"
                           zFract="0.38163759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07462"
                           xFract="0.13862793"
                           y3="0.62242"
                           yFract="0.13877444"
                           z3="5.15829"
                           zFract="0.23907092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35245"
                           xFract="0.13715455"
                           y3="2.86004"
                           yFract="0.63767302"
                           z3="5.40764"
                           zFract="0.24340341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65904"
                           xFract="0.63921546"
                           y3="0.61392"
                           yFract="0.13687928"
                           z3="5.33959"
                           zFract="0.24017596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9542"
                           xFract="0.6347486"
                           y3="2.90866"
                           yFract="0.64851331"
                           z3="5.60267"
                           zFract="0.24501041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21254"
                           xFract="0.28312972"
                           y3="1.30214"
                           yFract="0.29032445"
                           z3="7.28625"
                           zFract="0.33498467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50797"
                           xFract="0.28301761"
                           y3="3.55814"
                           yFract="0.79332103"
                           z3="7.5671"
                           zFract="0.34072089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83958"
                           xFract="0.79748117"
                           y3="1.2439"
                           yFract="0.27733929"
                           z3="7.51052"
                           zFract="0.33807583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.78865415"
                           y3="3.54902"
                           yFract="0.79128764"
                           z3="7.78802"
                           zFract="0.3436207"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34728"
                           xFract="0.37782838"
                           y3="2.42475"
                           yFract="0.54062099"
                           z3="11.15331"
                           zFract="0.51216578"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.02683"
                           xFract="0.96862791"
                           y3="1.76958"
                           yFract="0.39454463"
                           z3="10.51228"
                           zFract="0.47530381"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31375"
                           xFract="0.94924943"
                           y3="4.18424"
                           yFract="0.93291595"
                           z3="8.69331"
                           zFract="0.38179395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07298"
                           xFract="0.13836418"
                           y3="0.62194"
                           yFract="0.13866742"
                           z3="5.14843"
                           zFract="0.23861156"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35273"
                           xFract="0.13689104"
                           y3="2.8629"
                           yFract="0.63831068"
                           z3="5.40221"
                           zFract="0.2431418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66164"
                           xFract="0.63977698"
                           y3="0.61339"
                           yFract="0.13676111"
                           z3="5.33356"
                           zFract="0.23988503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95483"
                           xFract="0.63472712"
                           y3="2.90995"
                           yFract="0.64880092"
                           z3="5.60211"
                           zFract="0.24498003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21148"
                           xFract="0.28248276"
                           y3="1.30612"
                           yFract="0.29121183"
                           z3="7.27588"
                           zFract="0.33449215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5109"
                           xFract="0.28388504"
                           y3="3.55543"
                           yFract="0.79271681"
                           z3="7.55953"
                           zFract="0.34036004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84088"
                           xFract="0.79845107"
                           y3="1.23743"
                           yFract="0.27589674"
                           z3="7.50742"
                           zFract="0.33793672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11036"
                           xFract="0.78760125"
                           y3="3.54494"
                           yFract="0.79037796"
                           z3="7.78547"
                           zFract="0.34352976"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34487"
                           xFract="0.37468252"
                           y3="2.44888"
                           yFract="0.546001"
                           z3="11.22509"
                           zFract="0.51551683"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.02678"
                           xFract="0.9709761"
                           y3="1.74835"
                           yFract="0.3898112"
                           z3="10.52957"
                           zFract="0.47615463"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31519"
                           xFract="0.9494101"
                           y3="4.1853"
                           yFract="0.93315229"
                           z3="8.69477"
                           zFract="0.38185686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07062"
                           xFract="0.13774244"
                           y3="0.62343"
                           yFract="0.13899963"
                           z3="5.17712"
                           zFract="0.2399686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35337"
                           xFract="0.13685151"
                           y3="2.86437"
                           yFract="0.63863843"
                           z3="5.40727"
                           zFract="0.24337607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66071"
                           xFract="0.63919736"
                           y3="0.61699"
                           yFract="0.13756377"
                           z3="5.35913"
                           zFract="0.24108732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95219"
                           xFract="0.63541176"
                           y3="2.89919"
                           yFract="0.64640188"
                           z3="5.61658"
                           zFract="0.24568788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21811"
                           xFract="0.28443757"
                           y3="1.30006"
                           yFract="0.28986069"
                           z3="7.28796"
                           zFract="0.3350527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5206"
                           xFract="0.28677322"
                           y3="3.54631"
                           yFract="0.79068342"
                           z3="7.56074"
                           zFract="0.34040433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8328"
                           xFract="0.79547626"
                           y3="1.25015"
                           yFract="0.27873279"
                           z3="7.5144"
                           zFract="0.33826789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09544"
                           xFract="0.7854298"
                           y3="3.53852"
                           yFract="0.78894656"
                           z3="7.77958"
                           zFract="0.34330583"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34897"
                           xFract="0.37616154"
                           y3="2.4427"
                           yFract="0.54462311"
                           z3="11.23328"
                           zFract="0.51590148"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.02265"
                           xFract="0.96956569"
                           y3="1.75386"
                           yFract="0.3910397"
                           z3="10.52189"
                           zFract="0.47579524"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3205"
                           xFract="0.94945045"
                           y3="4.19418"
                           yFract="0.93513217"
                           z3="8.70243"
                           zFract="0.38218788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06406"
                           xFract="0.13601773"
                           y3="0.62754"
                           yFract="0.13991599"
                           z3="5.25681"
                           zFract="0.24373802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35514"
                           xFract="0.13674168"
                           y3="2.86844"
                           yFract="0.63954588"
                           z3="5.42134"
                           zFract="0.24402756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65815"
                           xFract="0.6375907"
                           y3="0.6270"
                           yFract="0.13979559"
                           z3="5.43016"
                           zFract="0.24442702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94485"
                           xFract="0.63731238"
                           y3="2.8693"
                           yFract="0.63973762"
                           z3="5.65676"
                           zFract="0.24765345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23651"
                           xFract="0.28986401"
                           y3="1.28323"
                           yFract="0.28610829"
                           z3="7.32152"
                           zFract="0.33661006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54756"
                           xFract="0.29479636"
                           y3="3.5210"
                           yFract="0.78504031"
                           z3="7.56412"
                           zFract="0.34052817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81036"
                           xFract="0.78721302"
                           y3="1.28549"
                           yFract="0.28661218"
                           z3="7.5338"
                           zFract="0.33918832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0540"
                           xFract="0.77939738"
                           y3="3.5207"
                           yFract="0.78497342"
                           z3="7.76323"
                           zFract="0.34268427"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36036"
                           xFract="0.3802716"
                           y3="2.42552"
                           yFract="0.54079267"
                           z3="11.25601"
                           zFract="0.51696902"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.01117"
                           xFract="0.96564591"
                           y3="1.76917"
                           yFract="0.39445321"
                           z3="10.50053"
                           zFract="0.47479568"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33525"
                           xFract="0.94956326"
                           y3="4.21884"
                           yFract="0.94063035"
                           z3="8.72372"
                           zFract="0.38310795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06413"
                           xFract="0.13608125"
                           y3="0.62709"
                           yFract="0.13981566"
                           z3="5.28103"
                           zFract="0.24488053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35373"
                           xFract="0.13624252"
                           y3="2.87048"
                           yFract="0.64000071"
                           z3="5.4293"
                           zFract="0.24440354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65505"
                           xFract="0.63711799"
                           y3="0.62586"
                           yFract="0.13954142"
                           z3="5.44911"
                           zFract="0.24533136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94353"
                           xFract="0.63816892"
                           y3="2.85929"
                           yFract="0.6375058"
                           z3="5.65668"
                           zFract="0.2476702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23985"
                           xFract="0.29083069"
                           y3="1.28034"
                           yFract="0.28546393"
                           z3="7.35714"
                           zFract="0.33828471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53718"
                           xFract="0.2933227"
                           y3="3.5162"
                           yFract="0.78397011"
                           z3="7.58168"
                           zFract="0.34139409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80118"
                           xFract="0.78559152"
                           y3="1.28411"
                           yFract="0.28630449"
                           z3="7.57084"
                           zFract="0.34096354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05913"
                           xFract="0.78062794"
                           y3="3.51855"
                           yFract="0.78449406"
                           z3="7.77563"
                           zFract="0.34325771"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36059"
                           xFract="0.38164659"
                           y3="2.41354"
                           yFract="0.53812161"
                           z3="11.28159"
                           zFract="0.51819445"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.01135"
                           xFract="0.96439794"
                           y3="1.78072"
                           yFract="0.3970284"
                           z3="10.48274"
                           zFract="0.47393708"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34006"
                           xFract="0.94907602"
                           y3="4.2316"
                           yFract="0.94347531"
                           z3="8.72183"
                           zFract="0.38298364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06435"
                           xFract="0.13627371"
                           y3="0.62574"
                           yFract="0.13951466"
                           z3="5.35371"
                           zFract="0.24830898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34952"
                           xFract="0.13475001"
                           y3="2.87659"
                           yFract="0.641363"
                           z3="5.45318"
                           zFract="0.24553141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64575"
                           xFract="0.63570098"
                           y3="0.62243"
                           yFract="0.13877667"
                           z3="5.50597"
                           zFract="0.24804485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93956"
                           xFract="0.64073771"
                           y3="2.82925"
                           yFract="0.63080809"
                           z3="5.65642"
                           zFract="0.24771957"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24988"
                           xFract="0.29373269"
                           y3="1.27167"
                           yFract="0.28353088"
                           z3="7.46401"
                           zFract="0.34330913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50606"
                           xFract="0.28890448"
                           y3="3.50181"
                           yFract="0.78076172"
                           z3="7.63437"
                           zFract="0.34399223"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77365"
                           xFract="0.78073008"
                           y3="1.27996"
                           yFract="0.28537921"
                           z3="7.68198"
                           zFract="0.34629011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07454"
                           xFract="0.78432016"
                           y3="3.51213"
                           yFract="0.78306266"
                           z3="7.81284"
                           zFract="0.3449784"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36129"
                           xFract="0.38577239"
                           y3="2.37761"
                           yFract="0.53011068"
                           z3="11.35834"
                           zFract="0.52187117"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.01189"
                           xFract="0.96065626"
                           y3="1.81535"
                           yFract="0.40474948"
                           z3="10.42935"
                           zFract="0.47136037"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35447"
                           xFract="0.94761042"
                           y3="4.26988"
                           yFract="0.9520102"
                           z3="8.71617"
                           zFract="0.38261126"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06441"
                           xFract="0.13632974"
                           y3="0.62534"
                           yFract="0.13942548"
                           z3="5.37499"
                           zFract="0.24931282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.13431342"
                           y3="2.87838"
                           yFract="0.64176209"
                           z3="5.46018"
                           zFract="0.24586202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64303"
                           xFract="0.63528729"
                           y3="0.62142"
                           yFract="0.13855148"
                           z3="5.52262"
                           zFract="0.24883942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93839"
                           xFract="0.64148886"
                           y3="2.82045"
                           yFract="0.62884605"
                           z3="5.65635"
                           zFract="0.24773434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25281"
                           xFract="0.29458014"
                           y3="1.26914"
                           yFract="0.28296679"
                           z3="7.49531"
                           zFract="0.34478068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49694"
                           xFract="0.28760889"
                           y3="3.4976"
                           yFract="0.77982306"
                           z3="7.6498"
                           zFract="0.3447531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76559"
                           xFract="0.77930735"
                           y3="1.27874"
                           yFract="0.2851072"
                           z3="7.71452"
                           zFract="0.34784965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07905"
                           xFract="0.78540087"
                           y3="3.51025"
                           yFract="0.7826435"
                           z3="7.82374"
                           zFract="0.34548246"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36149"
                           xFract="0.38697943"
                           y3="2.36709"
                           yFract="0.52776514"
                           z3="11.38082"
                           zFract="0.52294808"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.01205"
                           xFract="0.95955991"
                           y3="1.8255"
                           yFract="0.40701252"
                           z3="10.41372"
                           zFract="0.470606"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35868"
                           xFract="0.94717933"
                           y3="4.28109"
                           yFract="0.95450958"
                           z3="8.71451"
                           zFract="0.38250213"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07036"
                           xFract="0.13767329"
                           y3="0.6236"
                           yFract="0.13903753"
                           z3="5.37962"
                           zFract="0.24951686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34549"
                           xFract="0.13493714"
                           y3="2.86789"
                           yFract="0.63942325"
                           z3="5.47425"
                           zFract="0.24655101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63523"
                           xFract="0.6343935"
                           y3="0.61589"
                           yFract="0.13731851"
                           z3="5.52572"
                           zFract="0.24901733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93505"
                           xFract="0.64056549"
                           y3="2.82295"
                           yFract="0.62940345"
                           z3="5.67204"
                           zFract="0.24847958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23658"
                           xFract="0.29151015"
                           y3="1.26853"
                           yFract="0.28283078"
                           z3="7.54645"
                           zFract="0.34723976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50399"
                           xFract="0.28965268"
                           y3="3.49147"
                           yFract="0.77845632"
                           z3="7.67076"
                           zFract="0.34573125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77161"
                           xFract="0.77755025"
                           y3="1.30504"
                           yFract="0.29097103"
                           z3="7.75515"
                           zFract="0.34970405"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07742"
                           xFract="0.7864718"
                           y3="3.49777"
                           yFract="0.77986096"
                           z3="7.85187"
                           zFract="0.34683432"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35149"
                           xFract="0.38667431"
                           y3="2.35243"
                           yFract="0.52449656"
                           z3="11.44949"
                           zFract="0.52623918"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.02287"
                           xFract="0.95967704"
                           y3="1.84328"
                           yFract="0.41097674"
                           z3="10.35992"
                           zFract="0.46800844"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3542"
                           xFract="0.9468963"
                           y3="4.27584"
                           yFract="0.95333904"
                           z3="8.73356"
                           zFract="0.38342202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08819"
                           xFract="0.1417001"
                           y3="0.61838"
                           yFract="0.13787368"
                           z3="5.39351"
                           zFract="0.25012904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33707"
                           xFract="0.13680555"
                           y3="2.83641"
                           yFract="0.63240448"
                           z3="5.51646"
                           zFract="0.24861807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61182"
                           xFract="0.63171019"
                           y3="0.5993"
                           yFract="0.13361961"
                           z3="5.53503"
                           zFract="0.24955155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92501"
                           xFract="0.63779372"
                           y3="2.83043"
                           yFract="0.63107119"
                           z3="5.71913"
                           zFract="0.25071633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18787"
                           xFract="0.28229412"
                           y3="1.26672"
                           yFract="0.28242723"
                           z3="7.69989"
                           zFract="0.35461797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52515"
                           xFract="0.29578706"
                           y3="3.47307"
                           yFract="0.77435386"
                           z3="7.73365"
                           zFract="0.34866616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78966"
                           xFract="0.77227925"
                           y3="1.38392"
                           yFract="0.30855808"
                           z3="7.87703"
                           zFract="0.35526682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07253"
                           xFract="0.78968348"
                           y3="3.46034"
                           yFract="0.77151559"
                           z3="7.93625"
                           zFract="0.35088943"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32148"
                           xFract="0.38575369"
                           y3="2.30848"
                           yFract="0.51469749"
                           z3="11.65552"
                           zFract="0.53611341"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.05533"
                           xFract="0.96002955"
                           y3="1.89661"
                           yFract="0.42286717"
                           z3="10.19854"
                           zFract="0.46021671"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34075"
                           xFract="0.94604747"
                           y3="4.26007"
                           yFract="0.94982297"
                           z3="8.79069"
                           zFract="0.38618082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0848"
                           xFract="0.14093476"
                           y3="0.61937"
                           yFract="0.13809441"
                           z3="5.39087"
                           zFract="0.25001269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33867"
                           xFract="0.13644961"
                           y3="2.8424"
                           yFract="0.63374001"
                           z3="5.50843"
                           zFract="0.24822484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61628"
                           xFract="0.63222148"
                           y3="0.60246"
                           yFract="0.13432417"
                           z3="5.53326"
                           zFract="0.24944995"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92692"
                           xFract="0.63832068"
                           y3="2.82901"
                           yFract="0.63075458"
                           z3="5.71018"
                           zFract="0.2502912"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19713"
                           xFract="0.28404547"
                           y3="1.26707"
                           yFract="0.28250526"
                           z3="7.67072"
                           zFract="0.35321531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52113"
                           xFract="0.29462116"
                           y3="3.47657"
                           yFract="0.77513422"
                           z3="7.7217"
                           zFract="0.34810847"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78623"
                           xFract="0.77328207"
                           y3="1.36892"
                           yFract="0.30521368"
                           z3="7.85385"
                           zFract="0.35420884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07346"
                           xFract="0.78907251"
                           y3="3.46746"
                           yFract="0.77310306"
                           z3="7.9202"
                           zFract="0.3501181"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32719"
                           xFract="0.38592912"
                           y3="2.31684"
                           yFract="0.51656143"
                           z3="11.61635"
                           zFract="0.53423612"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.04916"
                           xFract="0.95996289"
                           y3="1.88647"
                           yFract="0.42060636"
                           z3="10.22923"
                           zFract="0.46169847"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34331"
                           xFract="0.94620921"
                           y3="4.26307"
                           yFract="0.95049185"
                           z3="8.77983"
                           zFract="0.38565638"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08345"
                           xFract="0.14085702"
                           y3="0.61772"
                           yFract="0.13772653"
                           z3="5.39254"
                           zFract="0.25009808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33807"
                           xFract="0.1371055"
                           y3="2.83545"
                           yFract="0.63219044"
                           z3="5.51888"
                           zFract="0.24873089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6151"
                           xFract="0.63227323"
                           y3="0.59994"
                           yFract="0.13376231"
                           z3="5.54281"
                           zFract="0.24990784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92502"
                           xFract="0.6377279"
                           y3="2.83104"
                           yFract="0.63120719"
                           z3="5.72027"
                           zFract="0.25076903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19455"
                           xFract="0.28413198"
                           y3="1.2618"
                           yFract="0.28133027"
                           z3="7.69278"
                           zFract="0.35427168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52096"
                           xFract="0.29411961"
                           y3="3.48079"
                           yFract="0.77607511"
                           z3="7.73214"
                           zFract="0.34859416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78488"
                           xFract="0.77325874"
                           y3="1.36678"
                           yFract="0.30473655"
                           z3="7.87076"
                           zFract="0.35501361"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07637"
                           xFract="0.78901204"
                           y3="3.47307"
                           yFract="0.77435386"
                           z3="7.93931"
                           zFract="0.35100137"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3176"
                           xFract="0.38466817"
                           y3="2.3115"
                           yFract="0.51537083"
                           z3="11.68221"
                           zFract="0.53737798"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.05917"
                           xFract="0.96096408"
                           y3="1.89488"
                           yFract="0.42248145"
                           z3="10.18081"
                           zFract="0.45937256"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33914"
                           xFract="0.94561737"
                           y3="4.26114"
                           yFract="0.95006154"
                           z3="8.78978"
                           zFract="0.38614078"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08175"
                           xFract="0.14075937"
                           y3="0.61564"
                           yFract="0.13726277"
                           z3="5.39465"
                           zFract="0.25020595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33731"
                           xFract="0.13793369"
                           y3="2.82667"
                           yFract="0.63023286"
                           z3="5.53209"
                           zFract="0.24937059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61362"
                           xFract="0.6323425"
                           y3="0.59674"
                           yFract="0.13304884"
                           z3="5.55488"
                           zFract="0.25048655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92263"
                           xFract="0.63698042"
                           y3="2.83361"
                           yFract="0.6317802"
                           z3="5.73304"
                           zFract="0.25137374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19129"
                           xFract="0.28424029"
                           y3="1.25515"
                           yFract="0.27984758"
                           z3="7.7207"
                           zFract="0.35560861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52074"
                           xFract="0.2934829"
                           y3="3.48614"
                           yFract="0.77726794"
                           z3="7.74536"
                           zFract="0.34920918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78318"
                           xFract="0.77323106"
                           y3="1.36407"
                           yFract="0.30413233"
                           z3="7.89215"
                           zFract="0.35603157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08004"
                           xFract="0.78893413"
                           y3="3.48016"
                           yFract="0.77593465"
                           z3="7.96348"
                           zFract="0.35211854"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.30547"
                           xFract="0.38307387"
                           y3="2.30474"
                           yFract="0.51386362"
                           z3="11.76554"
                           zFract="0.54135325"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.07185"
                           xFract="0.9622349"
                           y3="1.90551"
                           yFract="0.42485151"
                           z3="10.11956"
                           zFract="0.4564303"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33387"
                           xFract="0.94486952"
                           y3="4.2587"
                           yFract="0.94951752"
                           z3="8.80238"
                           zFract="0.38675414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07453"
                           xFract="0.13954678"
                           y3="0.61399"
                           yFract="0.13689489"
                           z3="5.39529"
                           zFract="0.25025971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33865"
                           xFract="0.13839155"
                           y3="2.82488"
                           yFract="0.62983376"
                           z3="5.5368"
                           zFract="0.24959179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61818"
                           xFract="0.63319965"
                           y3="0.59696"
                           yFract="0.13309789"
                           z3="5.56869"
                           zFract="0.25112416"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92256"
                           xFract="0.63695245"
                           y3="2.83374"
                           yFract="0.63180918"
                           z3="5.73658"
                           zFract="0.25154063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20894"
                           xFract="0.28873096"
                           y3="1.24544"
                           yFract="0.27768265"
                           z3="7.70442"
                           zFract="0.3548063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51618"
                           xFract="0.29164063"
                           y3="3.49479"
                           yFract="0.77919654"
                           z3="7.74452"
                           zFract="0.34916828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77137"
                           xFract="0.77337123"
                           y3="1.34225"
                           yFract="0.29926736"
                           z3="7.88046"
                           zFract="0.35555091"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08229"
                           xFract="0.78728115"
                           y3="3.49896"
                           yFract="0.78012628"
                           z3="7.96506"
                           zFract="0.35215515"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.2982"
                           xFract="0.38148844"
                           y3="2.30636"
                           yFract="0.51422481"
                           z3="11.81533"
                           zFract="0.5437191"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.07577"
                           xFract="0.96282393"
                           y3="1.90703"
                           yFract="0.42519041"
                           z3="10.11153"
                           zFract="0.45603784"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33186"
                           xFract="0.94412442"
                           y3="4.26191"
                           yFract="0.95023322"
                           z3="8.80481"
                           zFract="0.38686916"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05633"
                           xFract="0.13648688"
                           y3="0.60986"
                           yFract="0.13597407"
                           z3="5.3969"
                           zFract="0.25039504"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34203"
                           xFract="0.13954701"
                           y3="2.82036"
                           yFract="0.62882598"
                           z3="5.54868"
                           zFract="0.25014972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62968"
                           xFract="0.63536074"
                           y3="0.59752"
                           yFract="0.13322275"
                           z3="5.60347"
                           zFract="0.25272991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92239"
                           xFract="0.63688515"
                           y3="2.83405"
                           yFract="0.6318783"
                           z3="5.7455"
                           zFract="0.25196118"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25339"
                           xFract="0.30004102"
                           y3="1.22098"
                           yFract="0.27222906"
                           z3="7.66341"
                           zFract="0.35278529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50471"
                           xFract="0.28699977"
                           y3="3.51661"
                           yFract="0.78406152"
                           z3="7.74239"
                           zFract="0.34906451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74162"
                           xFract="0.77372367"
                           y3="1.28729"
                           yFract="0.2870135"
                           z3="7.85101"
                           zFract="0.35433999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08796"
                           xFract="0.78311964"
                           y3="3.5463"
                           yFract="0.79068119"
                           z3="7.96902"
                           zFract="0.35224644"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.27989"
                           xFract="0.37749323"
                           y3="2.31046"
                           yFract="0.51513895"
                           z3="11.94079"
                           zFract="0.54968047"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.08565"
                           xFract="0.96430866"
                           y3="1.91086"
                           yFract="0.42604434"
                           z3="10.09131"
                           zFract="0.45504957"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32677"
                           xFract="0.94224188"
                           y3="4.2700"
                           yFract="0.95203696"
                           z3="8.81094"
                           zFract="0.38715936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05208"
                           xFract="0.1357563"
                           y3="0.60904"
                           yFract="0.13579124"
                           z3="5.39235"
                           zFract="0.25019414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34242"
                           xFract="0.13961907"
                           y3="2.82039"
                           yFract="0.62883267"
                           z3="5.54602"
                           zFract="0.25002313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63375"
                           xFract="0.63614314"
                           y3="0.59756"
                           yFract="0.13323166"
                           z3="5.60259"
                           zFract="0.2526766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92466"
                           xFract="0.63714187"
                           y3="2.83569"
                           yFract="0.63224395"
                           z3="5.74667"
                           zFract="0.25200706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25619"
                           xFract="0.29985822"
                           y3="1.2275"
                           yFract="0.27368276"
                           z3="7.63539"
                           zFract="0.35144519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50889"
                           xFract="0.28799669"
                           y3="3.51491"
                           yFract="0.78368249"
                           z3="7.73483"
                           zFract="0.34869883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74738"
                           xFract="0.77408757"
                           y3="1.29404"
                           yFract="0.28851848"
                           z3="7.82728"
                           zFract="0.35319323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07678"
                           xFract="0.78220545"
                           y3="3.53507"
                           yFract="0.78817735"
                           z3="7.96048"
                           zFract="0.35189479"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.27122"
                           xFract="0.37533284"
                           y3="2.31482"
                           yFract="0.51611105"
                           z3="11.9876"
                           zFract="0.55190528"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.0893"
                           xFract="0.96542635"
                           y3="1.90715"
                           yFract="0.42521716"
                           z3="10.09765"
                           zFract="0.45534416"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32804"
                           xFract="0.94246631"
                           y3="4.27019"
                           yFract="0.95207932"
                           z3="8.82308"
                           zFract="0.38772777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04409"
                           xFract="0.13438264"
                           y3="0.6075"
                           yFract="0.13544788"
                           z3="5.38379"
                           zFract="0.24981617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34317"
                           xFract="0.13975852"
                           y3="2.82044"
                           yFract="0.62884382"
                           z3="5.54102"
                           zFract="0.24978513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6414"
                           xFract="0.63761323"
                           y3="0.59764"
                           yFract="0.1332495"
                           z3="5.60092"
                           zFract="0.25257566"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92893"
                           xFract="0.63762642"
                           y3="2.83876"
                           yFract="0.63292844"
                           z3="5.74886"
                           zFract="0.25209287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26145"
                           xFract="0.29951351"
                           y3="1.23976"
                           yFract="0.27641624"
                           z3="7.58271"
                           zFract="0.34892569"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51676"
                           xFract="0.28987248"
                           y3="3.51172"
                           yFract="0.78297125"
                           z3="7.72061"
                           zFract="0.34801099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7582"
                           xFract="0.77477001"
                           y3="1.30673"
                           yFract="0.29134783"
                           z3="7.78266"
                           zFract="0.351037"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05575"
                           xFract="0.78048759"
                           y3="3.51393"
                           yFract="0.78346399"
                           z3="7.94441"
                           zFract="0.35123309"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.2549"
                           xFract="0.37126589"
                           y3="2.32303"
                           yFract="0.51794155"
                           z3="12.07562"
                           zFract="0.55608877"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.09616"
                           xFract="0.96752891"
                           y3="1.90016"
                           yFract="0.42365868"
                           z3="10.10959"
                           zFract="0.45589901"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33042"
                           xFract="0.94288645"
                           y3="4.27055"
                           yFract="0.95215959"
                           z3="8.84592"
                           zFract="0.3887972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04827"
                           xFract="0.13529182"
                           y3="0.60659"
                           yFract="0.13524499"
                           z3="5.36928"
                           zFract="0.24912148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34342"
                           xFract="0.13948588"
                           y3="2.82333"
                           yFract="0.62948817"
                           z3="5.52724"
                           zFract="0.24912986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6420"
                           xFract="0.63809573"
                           y3="0.59434"
                           yFract="0.13251373"
                           z3="5.57685"
                           zFract="0.25144455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93148"
                           xFract="0.63753078"
                           y3="2.84406"
                           yFract="0.63411012"
                           z3="5.73406"
                           zFract="0.25137884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24469"
                           xFract="0.2944108"
                           y3="1.25653"
                           yFract="0.28015527"
                           z3="7.56605"
                           zFract="0.34816053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50673"
                           xFract="0.28749469"
                           y3="3.51567"
                           yFract="0.78385194"
                           z3="7.71743"
                           zFract="0.3478834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77829"
                           xFract="0.7793759"
                           y3="1.30023"
                           yFract="0.2898986"
                           z3="7.7750"
                           zFract="0.35062872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06412"
                           xFract="0.78351514"
                           y3="3.50124"
                           yFract="0.78063463"
                           z3="7.94849"
                           zFract="0.3514225"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.24098"
                           xFract="0.36802721"
                           y3="2.32796"
                           yFract="0.51904074"
                           z3="12.11768"
                           zFract="0.55810381"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.10639"
                           xFract="0.97062617"
                           y3="1.89008"
                           yFract="0.42141124"
                           z3="10.1168"
                           zFract="0.45622627"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32783"
                           xFract="0.9418704"
                           y3="4.27519"
                           yFract="0.95319412"
                           z3="8.84085"
                           zFract="0.38855788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0524"
                           xFract="0.13619023"
                           y3="0.60569"
                           yFract="0.13504432"
                           z3="5.35492"
                           zFract="0.248434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34367"
                           xFract="0.13921546"
                           y3="2.8262"
                           yFract="0.63012807"
                           z3="5.5136"
                           zFract="0.24848123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64259"
                           xFract="0.63857297"
                           y3="0.59107"
                           yFract="0.13178466"
                           z3="5.55302"
                           zFract="0.25032473"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93401"
                           xFract="0.63743682"
                           y3="2.84931"
                           yFract="0.63528066"
                           z3="5.71941"
                           zFract="0.25067203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22809"
                           xFract="0.2893579"
                           y3="1.27313"
                           yFract="0.2838564"
                           z3="7.54956"
                           zFract="0.34740321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49679"
                           xFract="0.28513875"
                           y3="3.51958"
                           yFract="0.78472371"
                           z3="7.71429"
                           zFract="0.3477575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79819"
                           xFract="0.78393728"
                           y3="1.2938"
                           yFract="0.28846497"
                           z3="7.76742"
                           zFract="0.35022465"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07241"
                           xFract="0.78651389"
                           y3="3.48867"
                           yFract="0.77783203"
                           z3="7.95253"
                           zFract="0.35161006"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.2272"
                           xFract="0.36482115"
                           y3="2.33284"
                           yFract="0.52012878"
                           z3="12.15931"
                           zFract="0.56009826"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.11652"
                           xFract="0.97369411"
                           y3="1.88009"
                           yFract="0.41918388"
                           z3="10.12394"
                           zFract="0.45655037"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32526"
                           xFract="0.94086266"
                           y3="4.27979"
                           yFract="0.95421973"
                           z3="8.83583"
                           zFract="0.38832092"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05856"
                           xFract="0.13737447"
                           y3="0.60575"
                           yFract="0.1350577"
                           z3="5.34358"
                           zFract="0.24788145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34601"
                           xFract="0.1392858"
                           y3="2.82964"
                           yFract="0.63089505"
                           z3="5.50253"
                           zFract="0.24794678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64047"
                           xFract="0.63809203"
                           y3="0.59171"
                           yFract="0.13192735"
                           z3="5.54363"
                           zFract="0.24988704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93161"
                           xFract="0.63696284"
                           y3="2.8494"
                           yFract="0.63530073"
                           z3="5.71421"
                           zFract="0.25043363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2325"
                           xFract="0.29044371"
                           y3="1.27103"
                           yFract="0.28338818"
                           z3="7.54457"
                           zFract="0.34715872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50022"
                           xFract="0.28595735"
                           y3="3.51818"
                           yFract="0.78441157"
                           z3="7.70719"
                           zFract="0.34741518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79406"
                           xFract="0.7834076"
                           y3="1.29138"
                           yFract="0.28792541"
                           z3="7.76267"
                           zFract="0.35001665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07433"
                           xFract="0.78566784"
                           y3="3.49963"
                           yFract="0.78027567"
                           z3="7.95395"
                           zFract="0.35165316"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.21056"
                           xFract="0.36125542"
                           y3="2.33598"
                           yFract="0.52082887"
                           z3="12.18152"
                           zFract="0.56118822"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.13155"
                           xFract="0.9778704"
                           y3="1.86865"
                           yFract="0.41663322"
                           z3="10.13539"
                           zFract="0.45706597"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31934"
                           xFract="0.93928501"
                           y3="4.28369"
                           yFract="0.95508927"
                           z3="8.82426"
                           zFract="0.38778597"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0693"
                           xFract="0.13943972"
                           y3="0.60585"
                           yFract="0.13508"
                           z3="5.32378"
                           zFract="0.24691673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35008"
                           xFract="0.13940405"
                           y3="2.83566"
                           yFract="0.63223726"
                           z3="5.48322"
                           zFract="0.24701453"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63677"
                           xFract="0.63725232"
                           y3="0.59283"
                           yFract="0.13217707"
                           z3="5.52722"
                           zFract="0.24912212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92742"
                           xFract="0.63613724"
                           y3="2.84954"
                           yFract="0.63533194"
                           z3="5.70513"
                           zFract="0.25001737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24021"
                           xFract="0.29234188"
                           y3="1.26736"
                           yFract="0.28256992"
                           z3="7.53585"
                           zFract="0.34673146"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5062"
                           xFract="0.28738334"
                           y3="3.51575"
                           yFract="0.78386977"
                           z3="7.69479"
                           zFract="0.34681732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78684"
                           xFract="0.78248155"
                           y3="1.28715"
                           yFract="0.28698229"
                           z3="7.75438"
                           zFract="0.34965367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07769"
                           xFract="0.78419058"
                           y3="3.51878"
                           yFract="0.78454534"
                           z3="7.95644"
                           zFract="0.35172889"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.1815"
                           xFract="0.35502644"
                           y3="2.34148"
                           yFract="0.52205515"
                           z3="12.22032"
                           zFract="0.5630923"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.15782"
                           xFract="0.98516706"
                           y3="1.84868"
                           yFract="0.41218072"
                           z3="10.15537"
                           zFract="0.45796557"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30899"
                           xFract="0.93652772"
                           y3="4.2905"
                           yFract="0.95660763"
                           z3="8.80405"
                           zFract="0.38685157"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06594"
                           xFract="0.13879346"
                           y3="0.60582"
                           yFract="0.13507331"
                           z3="5.32998"
                           zFract="0.2472188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3488"
                           xFract="0.13936539"
                           y3="2.83378"
                           yFract="0.6318181"
                           z3="5.48927"
                           zFract="0.24730662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63793"
                           xFract="0.63751546"
                           y3="0.59248"
                           yFract="0.13209903"
                           z3="5.53236"
                           zFract="0.24936171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92873"
                           xFract="0.63639495"
                           y3="2.8495"
                           yFract="0.63532302"
                           z3="5.70797"
                           zFract="0.25014756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23779"
                           xFract="0.2917463"
                           y3="1.26851"
                           yFract="0.28282632"
                           z3="7.53858"
                           zFract="0.34686524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50432"
                           xFract="0.28693548"
                           y3="3.51651"
                           yFract="0.78403922"
                           z3="7.69868"
                           zFract="0.34700489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7891"
                           xFract="0.78277188"
                           y3="1.28847"
                           yFract="0.28727659"
                           z3="7.75697"
                           zFract="0.34976707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07664"
                           xFract="0.78465285"
                           y3="3.51279"
                           yFract="0.78320981"
                           z3="7.95566"
                           zFract="0.35170515"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.1906"
                           xFract="0.35697676"
                           y3="2.33976"
                           yFract="0.52167166"
                           z3="12.20817"
                           zFract="0.56249604"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.14959"
                           xFract="0.98288183"
                           y3="1.85493"
                           yFract="0.41357422"
                           z3="10.14911"
                           zFract="0.45768373"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31223"
                           xFract="0.93739066"
                           y3="4.28837"
                           yFract="0.95613272"
                           z3="8.81038"
                           zFract="0.38714423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06799"
                           xFract="0.13875554"
                           y3="0.60973"
                           yFract="0.13594508"
                           z3="5.32808"
                           zFract="0.24711678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34804"
                           xFract="0.13886528"
                           y3="2.83696"
                           yFract="0.63252711"
                           z3="5.48818"
                           zFract="0.24725211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6390"
                           xFract="0.63748464"
                           y3="0.59462"
                           yFract="0.13257616"
                           z3="5.53146"
                           zFract="0.24931261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92989"
                           xFract="0.63715231"
                           y3="2.8447"
                           yFract="0.63425282"
                           z3="5.7113"
                           zFract="0.25030924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24036"
                           xFract="0.29243974"
                           y3="1.26674"
                           yFract="0.28243169"
                           z3="7.53849"
                           zFract="0.34685653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51265"
                           xFract="0.28861699"
                           y3="3.51587"
                           yFract="0.78389653"
                           z3="7.68693"
                           zFract="0.34642792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7868"
                           xFract="0.7807879"
                           y3="1.30233"
                           yFract="0.29036681"
                           z3="7.7486"
                           zFract="0.34935591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06794"
                           xFract="0.78288759"
                           y3="3.51354"
                           yFract="0.78337703"
                           z3="7.9505"
                           zFract="0.35148571"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.16172"
                           xFract="0.35111465"
                           y3="2.34227"
                           yFract="0.52223129"
                           z3="12.22669"
                           zFract="0.5634484"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.17699"
                           xFract="0.98980944"
                           y3="1.84025"
                           yFract="0.41030117"
                           z3="10.1539"
                           zFract="0.45785503"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31072"
                           xFract="0.93685995"
                           y3="4.29052"
                           yFract="0.95661209"
                           z3="8.8016"
                           zFract="0.38673102"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07144"
                           xFract="0.13869062"
                           y3="0.61632"
                           yFract="0.13741438"
                           z3="5.32488"
                           zFract="0.24694494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34676"
                           xFract="0.13802475"
                           y3="2.8423"
                           yFract="0.63371772"
                           z3="5.48635"
                           zFract="0.2471606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6408"
                           xFract="0.6374317"
                           y3="0.59823"
                           yFract="0.13338105"
                           z3="5.52995"
                           zFract="0.2492302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93184"
                           xFract="0.63842446"
                           y3="2.83664"
                           yFract="0.63245576"
                           z3="5.71691"
                           zFract="0.25058158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24468"
                           xFract="0.29360477"
                           y3="1.26377"
                           yFract="0.2817695"
                           z3="7.53834"
                           zFract="0.34684196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52666"
                           xFract="0.29144547"
                           y3="3.51479"
                           yFract="0.78365573"
                           z3="7.66717"
                           zFract="0.34545762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78294"
                           xFract="0.77745168"
                           y3="1.32565"
                           yFract="0.29556623"
                           z3="7.73451"
                           zFract="0.34866377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05329"
                           xFract="0.77991427"
                           y3="3.51481"
                           yFract="0.78366019"
                           z3="7.94183"
                           zFract="0.35111707"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.11312"
                           xFract="0.34124906"
                           y3="2.3465"
                           yFract="0.52317441"
                           z3="12.25786"
                           zFract="0.56505122"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.05056"
                           xFract="0.00146587"
                           y3="1.81554"
                           yFract="0.40479185"
                           z3="9.84539"
                           zFract="0.45814255"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30818"
                           xFract="0.93596685"
                           y3="4.29414"
                           yFract="0.9574192"
                           z3="8.78683"
                           zFract="0.38603591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07215"
                           xFract="0.13864685"
                           y3="0.61795"
                           yFract="0.13777781"
                           z3="5.32545"
                           zFract="0.24696704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34627"
                           xFract="0.13780341"
                           y3="2.84344"
                           yFract="0.63397189"
                           z3="5.48744"
                           zFract="0.2472115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64109"
                           xFract="0.63741225"
                           y3="0.59891"
                           yFract="0.13353266"
                           z3="5.53008"
                           zFract="0.24923435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93326"
                           xFract="0.63879894"
                           y3="2.83574"
                           yFract="0.6322551"
                           z3="5.7163"
                           zFract="0.25055022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24455"
                           xFract="0.29349746"
                           y3="1.26451"
                           yFract="0.28193449"
                           z3="7.53884"
                           zFract="0.34686467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52576"
                           xFract="0.29092608"
                           y3="3.5179"
                           yFract="0.78434914"
                           z3="7.66319"
                           zFract="0.34526737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78362"
                           xFract="0.77733991"
                           y3="1.32784"
                           yFract="0.29605451"
                           z3="7.73272"
                           zFract="0.34857375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0525"
                           xFract="0.77980041"
                           y3="3.51446"
                           yFract="0.78358216"
                           z3="7.94024"
                           zFract="0.35104497"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.09522"
                           xFract="0.33768518"
                           y3="2.34743"
                           yFract="0.52338176"
                           z3="12.26552"
                           zFract="0.56546248"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.06719"
                           xFract="0.00553389"
                           y3="1.80786"
                           yFract="0.40307952"
                           z3="9.84727"
                           zFract="0.45819603"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30852"
                           xFract="0.93579269"
                           y3="4.2963"
                           yFract="0.95790079"
                           z3="8.78066"
                           zFract="0.38574041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07429"
                           xFract="0.13851637"
                           y3="0.62285"
                           yFract="0.13887031"
                           z3="5.32714"
                           zFract="0.24703236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3448"
                           xFract="0.13713827"
                           y3="2.84687"
                           yFract="0.63473664"
                           z3="5.49072"
                           zFract="0.24736466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64198"
                           xFract="0.63735996"
                           y3="0.60093"
                           yFract="0.13398304"
                           z3="5.53049"
                           zFract="0.24924774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93754"
                           xFract="0.63992626"
                           y3="2.83304"
                           yFract="0.63165311"
                           z3="5.71445"
                           zFract="0.25045516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24417"
                           xFract="0.29317743"
                           y3="1.26673"
                           yFract="0.28242946"
                           z3="7.54033"
                           zFract="0.34693231"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52307"
                           xFract="0.2893687"
                           y3="3.52724"
                           yFract="0.78643158"
                           z3="7.65125"
                           zFract="0.34469656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78567"
                           xFract="0.77700767"
                           y3="1.3344"
                           yFract="0.29751712"
                           z3="7.72735"
                           zFract="0.34830368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05012"
                           xFract="0.7794569"
                           y3="3.51341"
                           yFract="0.78334805"
                           z3="7.93547"
                           zFract="0.35082868"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.0415"
                           xFract="0.32699302"
                           y3="2.35019"
                           yFract="0.52399713"
                           z3="12.28851"
                           zFract="0.56669685"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.11709"
                           xFract="0.01773988"
                           y3="1.78482"
                           yFract="0.39794253"
                           z3="9.85291"
                           zFract="0.45835645"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30956"
                           xFract="0.93527629"
                           y3="4.30276"
                           yFract="0.95934111"
                           z3="8.76215"
                           zFract="0.38485388"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07856"
                           xFract="0.13825459"
                           y3="0.63264"
                           yFract="0.14105308"
                           z3="5.33053"
                           zFract="0.24716353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34185"
                           xFract="0.13580828"
                           y3="2.85371"
                           yFract="0.63626168"
                           z3="5.49726"
                           zFract="0.24767011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64374"
                           xFract="0.63725042"
                           y3="0.60498"
                           yFract="0.13488602"
                           z3="5.53131"
                           zFract="0.24927456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94609"
                           xFract="0.64217785"
                           y3="2.82765"
                           yFract="0.63045136"
                           z3="5.71077"
                           zFract="0.25026598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24339"
                           xFract="0.29253241"
                           y3="1.27118"
                           yFract="0.28342163"
                           z3="7.54331"
                           zFract="0.34706764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51768"
                           xFract="0.2862509"
                           y3="3.54593"
                           yFract="0.79059869"
                           z3="7.62737"
                           zFract="0.34355497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78976"
                           xFract="0.77634014"
                           y3="1.34753"
                           yFract="0.30044458"
                           z3="7.7166"
                           zFract="0.3477631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04536"
                           xFract="0.778771"
                           y3="3.5113"
                           yFract="0.7828776"
                           z3="7.92591"
                           zFract="0.35039519"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.93406"
                           xFract="0.30560757"
                           y3="2.35572"
                           yFract="0.52523009"
                           z3="12.33448"
                           zFract="0.5691651"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.2169"
                           xFract="0.0421538"
                           y3="1.73874"
                           yFract="0.38766856"
                           z3="9.86418"
                           zFract="0.45867678"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31163"
                           xFract="0.93424045"
                           y3="4.31569"
                           yFract="0.96222398"
                           z3="8.72515"
                           zFract="0.38308177"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07719"
                           xFract="0.13833957"
                           y3="0.62949"
                           yFract="0.14035076"
                           z3="5.32944"
                           zFract="0.24712135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3428"
                           xFract="0.13623628"
                           y3="2.85151"
                           yFract="0.63577117"
                           z3="5.49516"
                           zFract="0.24757203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64317"
                           xFract="0.6372846"
                           y3="0.60368"
                           yFract="0.13459618"
                           z3="5.53105"
                           zFract="0.24926612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94334"
                           xFract="0.64145406"
                           y3="2.82938"
                           yFract="0.63083708"
                           z3="5.71195"
                           zFract="0.25032666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24364"
                           xFract="0.29273956"
                           y3="1.26975"
                           yFract="0.28310279"
                           z3="7.54235"
                           zFract="0.34702404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51941"
                           xFract="0.28725173"
                           y3="3.53993"
                           yFract="0.78926093"
                           z3="7.63505"
                           zFract="0.34392211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78844"
                           xFract="0.77655363"
                           y3="1.34331"
                           yFract="0.29950369"
                           z3="7.72006"
                           zFract="0.34793709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04689"
                           xFract="0.77899238"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="7.92898"
                           zFract="0.35053441"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.96859"
                           xFract="0.31248091"
                           y3="2.35394"
                           yFract="0.52483323"
                           z3="12.3197"
                           zFract="0.56837157"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.18482"
                           xFract="0.03430697"
                           y3="1.75355"
                           yFract="0.39097059"
                           z3="9.86056"
                           zFract="0.45857393"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31096"
                           xFract="0.93457182"
                           y3="4.31154"
                           yFract="0.96129869"
                           z3="8.73704"
                           zFract="0.38365125"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07789"
                           xFract="0.13875145"
                           y3="0.6270"
                           yFract="0.13979559"
                           z3="5.3287"
                           zFract="0.2470886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34519"
                           xFract="0.13689714"
                           y3="2.84972"
                           yFract="0.63537207"
                           z3="5.49473"
                           zFract="0.24754785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64141"
                           xFract="0.63702986"
                           y3="0.60291"
                           yFract="0.1344245"
                           z3="5.5300"
                           zFract="0.24922298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94193"
                           xFract="0.64031962"
                           y3="2.83714"
                           yFract="0.63256724"
                           z3="5.70439"
                           zFract="0.24996132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24587"
                           xFract="0.29278086"
                           y3="1.27326"
                           yFract="0.28388538"
                           z3="7.53818"
                           zFract="0.34681513"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51099"
                           xFract="0.28497086"
                           y3="3.54581"
                           yFract="0.79057194"
                           z3="7.64191"
                           zFract="0.34426003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79112"
                           xFract="0.77809574"
                           y3="1.33409"
                           yFract="0.29744801"
                           z3="7.72443"
                           zFract="0.3481508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05439"
                           xFract="0.78042902"
                           y3="3.51209"
                           yFract="0.78305374"
                           z3="7.93043"
                           zFract="0.35058093"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.95515"
                           xFract="0.30997919"
                           y3="2.35307"
                           yFract="0.52463925"
                           z3="12.32011"
                           zFract="0.56843113"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.19135"
                           xFract="0.03581708"
                           y3="1.75132"
                           yFract="0.39047339"
                           z3="9.86789"
                           zFract="0.45890442"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31248"
                           xFract="0.93464023"
                           y3="4.31357"
                           yFract="0.9617513"
                           z3="8.73573"
                           zFract="0.38358171"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07865"
                           xFract="0.13919714"
                           y3="0.62431"
                           yFract="0.13919583"
                           z3="5.3279"
                           zFract="0.24705318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34779"
                           xFract="0.13761526"
                           y3="2.84778"
                           yFract="0.63493953"
                           z3="5.49426"
                           zFract="0.24752143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6395"
                           xFract="0.63675279"
                           y3="0.60208"
                           yFract="0.13423944"
                           z3="5.52887"
                           zFract="0.24917659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94041"
                           xFract="0.63909284"
                           y3="2.84554"
                           yFract="0.6344401"
                           z3="5.69621"
                           zFract="0.24956599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24829"
                           xFract="0.29282779"
                           y3="1.27705"
                           yFract="0.2847304"
                           z3="7.53367"
                           zFract="0.34658917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50187"
                           xFract="0.28249912"
                           y3="3.55219"
                           yFract="0.79199442"
                           z3="7.64934"
                           zFract="0.34462601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79401"
                           xFract="0.77976509"
                           y3="1.32409"
                           yFract="0.29521841"
                           z3="7.72916"
                           zFract="0.34838218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06252"
                           xFract="0.78198746"
                           y3="3.51221"
                           yFract="0.7830805"
                           z3="7.93199"
                           zFract="0.35063083"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.9406"
                           xFract="0.30727176"
                           y3="2.35212"
                           yFract="0.52442744"
                           z3="12.32055"
                           zFract="0.56849545"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.19843"
                           xFract="0.03745351"
                           y3="1.74891"
                           yFract="0.38993606"
                           z3="9.87582"
                           zFract="0.45926191"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31413"
                           xFract="0.93471488"
                           y3="4.31577"
                           yFract="0.96224181"
                           z3="8.73432"
                           zFract="0.38350679"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0767"
                           xFract="0.13896008"
                           y3="0.62305"
                           yFract="0.1389149"
                           z3="5.32694"
                           zFract="0.24701565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35007"
                           xFract="0.13831371"
                           y3="2.84546"
                           yFract="0.63442227"
                           z3="5.49327"
                           zFract="0.24747204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64002"
                           xFract="0.6368833"
                           y3="0.60181"
                           yFract="0.13417924"
                           z3="5.52772"
                           zFract="0.24912132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93762"
                           xFract="0.63788152"
                           y3="2.85159"
                           yFract="0.63578901"
                           z3="5.69538"
                           zFract="0.2495248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25135"
                           xFract="0.29307064"
                           y3="1.28019"
                           yFract="0.28543049"
                           z3="7.52961"
                           zFract="0.34638367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50318"
                           xFract="0.28274016"
                           y3="3.5523"
                           yFract="0.79201894"
                           z3="7.65735"
                           zFract="0.34499972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79724"
                           xFract="0.78006302"
                           y3="1.32703"
                           yFract="0.29587391"
                           z3="7.72887"
                           zFract="0.34835427"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06314"
                           xFract="0.78256823"
                           y3="3.50806"
                           yFract="0.78215522"
                           z3="7.93045"
                           zFract="0.35056336"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.92892"
                           xFract="0.30518694"
                           y3="2.35056"
                           yFract="0.52407962"
                           z3="12.3200"
                           zFract="0.56850583"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.20026"
                           xFract="0.03787172"
                           y3="1.74833"
                           yFract="0.38980674"
                           z3="9.88256"
                           zFract="0.45957539"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31526"
                           xFract="0.93505218"
                           y3="4.3147"
                           yFract="0.96200325"
                           z3="8.74344"
                           zFract="0.38393532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07238"
                           xFract="0.13843477"
                           y3="0.62026"
                           yFract="0.13829284"
                           z3="5.32484"
                           zFract="0.24693376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35515"
                           xFract="0.13986779"
                           y3="2.84031"
                           yFract="0.63327403"
                           z3="5.49108"
                           zFract="0.24736273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64116"
                           xFract="0.63717256"
                           y3="0.60119"
                           yFract="0.13404101"
                           z3="5.5252"
                           zFract="0.24900025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93145"
                           xFract="0.63519934"
                           y3="2.8650"
                           yFract="0.6387789"
                           z3="5.69354"
                           zFract="0.24943345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25815"
                           xFract="0.29361117"
                           y3="1.28716"
                           yFract="0.28698452"
                           z3="7.52063"
                           zFract="0.34592901"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50607"
                           xFract="0.28327223"
                           y3="3.55254"
                           yFract="0.79207245"
                           z3="7.67512"
                           zFract="0.34582882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8044"
                           xFract="0.78072646"
                           y3="1.33352"
                           yFract="0.29732092"
                           z3="7.72823"
                           zFract="0.3482926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06451"
                           xFract="0.78385486"
                           y3="3.49886"
                           yFract="0.78010399"
                           z3="7.92705"
                           zFract="0.35041446"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.90303"
                           xFract="0.30056703"
                           y3="2.34709"
                           yFract="0.52330595"
                           z3="12.31879"
                           zFract="0.56852928"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.20433"
                           xFract="0.03880295"
                           y3="1.74703"
                           yFract="0.38951689"
                           z3="9.8975"
                           zFract="0.46027023"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31775"
                           xFract="0.93579457"
                           y3="4.31235"
                           yFract="0.96147929"
                           z3="8.76365"
                           zFract="0.38488495"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06741"
                           xFract="0.13715184"
                           y3="0.62316"
                           yFract="0.13893943"
                           z3="5.32671"
                           zFract="0.24703142"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35395"
                           xFract="0.13963136"
                           y3="2.84035"
                           yFract="0.63328294"
                           z3="5.49185"
                           zFract="0.24740243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64551"
                           xFract="0.63798577"
                           y3="0.60144"
                           yFract="0.13409675"
                           z3="5.52462"
                           zFract="0.24895994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93056"
                           xFract="0.63507281"
                           y3="2.86459"
                           yFract="0.63868748"
                           z3="5.69942"
                           zFract="0.24971395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26076"
                           xFract="0.29422127"
                           y3="1.28621"
                           yFract="0.28677271"
                           z3="7.52183"
                           zFract="0.34597964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51176"
                           xFract="0.284239"
                           y3="3.55374"
                           yFract="0.79234"
                           z3="7.68264"
                           zFract="0.34616497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80646"
                           xFract="0.78139126"
                           y3="1.33112"
                           yFract="0.29678582"
                           z3="7.72665"
                           zFract="0.34821617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06893"
                           xFract="0.78436286"
                           y3="3.50198"
                           yFract="0.78079962"
                           z3="7.92613"
                           zFract="0.35035312"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.88859"
                           xFract="0.29806079"
                           y3="2.34452"
                           yFract="0.52273295"
                           z3="12.32226"
                           zFract="0.56873884"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.20368"
                           xFract="0.03899381"
                           y3="1.74418"
                           yFract="0.38888146"
                           z3="9.89856"
                           zFract="0.46032684"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31663"
                           xFract="0.93535258"
                           y3="4.31438"
                           yFract="0.9619319"
                           z3="8.77506"
                           zFract="0.38542277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05745"
                           xFract="0.1345799"
                           y3="0.62898"
                           yFract="0.14023705"
                           z3="5.33046"
                           zFract="0.24722725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35154"
                           xFract="0.13915544"
                           y3="2.84044"
                           yFract="0.63330301"
                           z3="5.49341"
                           zFract="0.24748279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65423"
                           xFract="0.63961718"
                           y3="0.60193"
                           yFract="0.134206"
                           z3="5.52345"
                           zFract="0.24887879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92877"
                           xFract="0.63481782"
                           y3="2.86377"
                           yFract="0.63850466"
                           z3="5.71122"
                           zFract="0.25027685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26601"
                           xFract="0.29544504"
                           y3="1.28433"
                           yFract="0.28635354"
                           z3="7.52424"
                           zFract="0.34608126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52315"
                           xFract="0.28617447"
                           y3="3.55614"
                           yFract="0.79287511"
                           z3="7.69773"
                           zFract="0.34683958"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81057"
                           xFract="0.78272228"
                           y3="1.32629"
                           yFract="0.29570892"
                           z3="7.7235"
                           zFract="0.34806385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07781"
                           xFract="0.78538327"
                           y3="3.50825"
                           yFract="0.78219758"
                           z3="7.92431"
                           zFract="0.35023121"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.8596"
                           xFract="0.29302815"
                           y3="2.33937"
                           yFract="0.52158471"
                           z3="12.32922"
                           zFract="0.56915926"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.20236"
                           xFract="0.03937278"
                           y3="1.73847"
                           yFract="0.38760836"
                           z3="9.90069"
                           zFract="0.46044062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31437"
                           xFract="0.93446253"
                           y3="4.31846"
                           yFract="0.96284157"
                           z3="8.79794"
                           zFract="0.38650126"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06306"
                           xFract="0.13571556"
                           y3="0.62852"
                           yFract="0.14013449"
                           z3="5.33415"
                           zFract="0.24738582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35216"
                           xFract="0.13909871"
                           y3="2.84203"
                           yFract="0.63365752"
                           z3="5.49922"
                           zFract="0.24775228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64889"
                           xFract="0.63847041"
                           y3="0.60296"
                           yFract="0.13443564"
                           z3="5.52228"
                           zFract="0.24883731"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92825"
                           xFract="0.63460512"
                           y3="2.86478"
                           yFract="0.63872984"
                           z3="5.71721"
                           zFract="0.25055909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26957"
                           xFract="0.29612774"
                           y3="1.28438"
                           yFract="0.28636469"
                           z3="7.52885"
                           zFract="0.34628827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52311"
                           xFract="0.28584576"
                           y3="3.55903"
                           yFract="0.79351946"
                           z3="7.70299"
                           zFract="0.34708287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8132"
                           xFract="0.78402594"
                           y3="1.31913"
                           yFract="0.29411253"
                           z3="7.72824"
                           zFract="0.34829171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08954"
                           xFract="0.78699019"
                           y3="3.5142"
                           yFract="0.78352419"
                           z3="7.92716"
                           zFract="0.3503218"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.84051"
                           xFract="0.28976509"
                           y3="2.33552"
                           yFract="0.52072631"
                           z3="12.33975"
                           zFract="0.56971726"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.19747"
                           xFract="0.03919596"
                           y3="1.73155"
                           yFract="0.38606548"
                           z3="9.89603"
                           zFract="0.46024657"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3139"
                           xFract="0.93378414"
                           y3="4.32375"
                           yFract="0.96402103"
                           z3="8.80695"
                           zFract="0.3869186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06577"
                           xFract="0.13626503"
                           y3="0.62829"
                           yFract="0.14008321"
                           z3="5.33594"
                           zFract="0.24746278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35246"
                           xFract="0.13907119"
                           y3="2.8428"
                           yFract="0.6338292"
                           z3="5.50203"
                           zFract="0.24788262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64632"
                           xFract="0.63791802"
                           y3="0.60346"
                           yFract="0.13454712"
                           z3="5.52172"
                           zFract="0.24881749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9280"
                           xFract="0.63450236"
                           y3="2.86527"
                           yFract="0.63883909"
                           z3="5.72011"
                           zFract="0.25069572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27129"
                           xFract="0.29645805"
                           y3="1.2844"
                           yFract="0.28636915"
                           z3="7.53107"
                           zFract="0.34638794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52308"
                           xFract="0.28568559"
                           y3="3.56042"
                           yFract="0.79382937"
                           z3="7.70554"
                           zFract="0.34720087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81447"
                           xFract="0.78465463"
                           y3="1.31568"
                           yFract="0.29334332"
                           z3="7.73053"
                           zFract="0.34840178"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09521"
                           xFract="0.78776651"
                           y3="3.51708"
                           yFract="0.78416631"
                           z3="7.92854"
                           zFract="0.3503657"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.83128"
                           xFract="0.28818724"
                           y3="2.33366"
                           yFract="0.52031161"
                           z3="12.34483"
                           zFract="0.56998652"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.19511"
                           xFract="0.03911065"
                           y3="1.72821"
                           yFract="0.38532079"
                           z3="9.89378"
                           zFract="0.46015287"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31368"
                           xFract="0.93345729"
                           y3="4.32631"
                           yFract="0.96459181"
                           z3="8.8113"
                           zFract="0.38712006"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07296"
                           xFract="0.1379094"
                           y3="0.6260"
                           yFract="0.13957263"
                           z3="5.33812"
                           zFract="0.24754864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3546"
                           xFract="0.13900735"
                           y3="2.8471"
                           yFract="0.63478792"
                           z3="5.50702"
                           zFract="0.24810454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64142"
                           xFract="0.63671083"
                           y3="0.6058"
                           yFract="0.13506885"
                           z3="5.52249"
                           zFract="0.24886403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92937"
                           xFract="0.63498046"
                           y3="2.86335"
                           yFract="0.63841101"
                           z3="5.72447"
                           zFract="0.25090055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27645"
                           xFract="0.29722573"
                           y3="1.28647"
                           yFract="0.28683068"
                           z3="7.53582"
                           zFract="0.34659356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52655"
                           xFract="0.28647194"
                           y3="3.55938"
                           yFract="0.7935975"
                           z3="7.7072"
                           zFract="0.34727086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81823"
                           xFract="0.78441975"
                           y3="1.32434"
                           yFract="0.29527415"
                           z3="7.73373"
                           zFract="0.34852735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09774"
                           xFract="0.78851108"
                           y3="3.51478"
                           yFract="0.7836535"
                           z3="7.93213"
                           zFract="0.35053151"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.80974"
                           xFract="0.28450383"
                           y3="2.32933"
                           yFract="0.51934619"
                           z3="12.35787"
                           zFract="0.57067073"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.18662"
                           xFract="0.03843108"
                           y3="1.71955"
                           yFract="0.38338997"
                           z3="9.8912"
                           zFract="0.46007018"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31539"
                           xFract="0.93356354"
                           y3="4.32833"
                           yFract="0.96504218"
                           z3="8.82153"
                           zFract="0.38759409"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07499"
                           xFract="0.13837405"
                           y3="0.62535"
                           yFract="0.13942771"
                           z3="5.33873"
                           zFract="0.24757263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35521"
                           xFract="0.13898978"
                           y3="2.84832"
                           yFract="0.63505993"
                           z3="5.50842"
                           zFract="0.24816675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64004"
                           xFract="0.63636962"
                           y3="0.60647"
                           yFract="0.13521823"
                           z3="5.52271"
                           zFract="0.24887726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92975"
                           xFract="0.6351139"
                           y3="2.86281"
                           yFract="0.63829061"
                           z3="5.7257"
                           zFract="0.25095835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2779"
                           xFract="0.29744053"
                           y3="1.28706"
                           yFract="0.28696222"
                           z3="7.53715"
                           zFract="0.3466511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52752"
                           xFract="0.28669168"
                           y3="3.55909"
                           yFract="0.79353284"
                           z3="7.70767"
                           zFract="0.34729071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8193"
                           xFract="0.78435562"
                           y3="1.32678"
                           yFract="0.29581817"
                           z3="7.73463"
                           zFract="0.34856262"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09845"
                           xFract="0.78871942"
                           y3="3.51414"
                           yFract="0.78351081"
                           z3="7.93314"
                           zFract="0.35057815"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.80367"
                           xFract="0.28346582"
                           y3="2.32811"
                           yFract="0.51907418"
                           z3="12.36154"
                           zFract="0.57086332"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.18423"
                           xFract="0.03824002"
                           y3="1.71711"
                           yFract="0.38284594"
                           z3="9.89047"
                           zFract="0.46004674"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31587"
                           xFract="0.93359303"
                           y3="4.3289"
                           yFract="0.96516927"
                           z3="8.82441"
                           zFract="0.38772755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07493"
                           xFract="0.13830803"
                           y3="0.62584"
                           yFract="0.13953696"
                           z3="5.33904"
                           zFract="0.2475866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35635"
                           xFract="0.138616"
                           y3="2.85367"
                           yFract="0.63625276"
                           z3="5.50858"
                           zFract="0.24816207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6445"
                           xFract="0.63706638"
                           y3="0.60796"
                           yFract="0.13555044"
                           z3="5.52691"
                           zFract="0.24905993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93485"
                           xFract="0.63658189"
                           y3="2.85847"
                           yFract="0.63732297"
                           z3="5.72348"
                           zFract="0.25084621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28301"
                           xFract="0.29830849"
                           y3="1.28814"
                           yFract="0.28720302"
                           z3="7.53991"
                           zFract="0.34676468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52848"
                           xFract="0.2865452"
                           y3="3.56208"
                           yFract="0.79419949"
                           z3="7.7096"
                           zFract="0.34737394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82215"
                           xFract="0.78457009"
                           y3="1.32981"
                           yFract="0.29649374"
                           z3="7.73767"
                           zFract="0.34869267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09927"
                           xFract="0.78893126"
                           y3="3.51366"
                           yFract="0.78340379"
                           z3="7.93946"
                           zFract="0.35087457"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.78132"
                           xFract="0.27964803"
                           y3="2.32358"
                           yFract="0.51806418"
                           z3="12.3718"
                           zFract="0.57141914"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.17478"
                           xFract="0.03730711"
                           y3="1.70906"
                           yFract="0.38105112"
                           z3="9.89688"
                           zFract="0.46038968"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31863"
                           xFract="0.93398557"
                           y3="4.33017"
                           yFract="0.96545243"
                           z3="8.8263"
                           zFract="0.38780657"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07486"
                           xFract="0.13824118"
                           y3="0.62632"
                           yFract="0.13964398"
                           z3="5.33935"
                           zFract="0.24760062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35751"
                           xFract="0.13823941"
                           y3="2.85908"
                           yFract="0.63745898"
                           z3="5.50874"
                           zFract="0.24815723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6490"
                           xFract="0.63776866"
                           y3="0.60947"
                           yFract="0.13588711"
                           z3="5.53116"
                           zFract="0.24924481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93999"
                           xFract="0.63806094"
                           y3="2.8541"
                           yFract="0.63634864"
                           z3="5.72123"
                           zFract="0.25073259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28816"
                           xFract="0.29918308"
                           y3="1.28923"
                           yFract="0.28744604"
                           z3="7.5427"
                           zFract="0.34687955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52945"
                           xFract="0.28639621"
                           y3="3.56511"
                           yFract="0.79487505"
                           z3="7.71155"
                           zFract="0.34745803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82504"
                           xFract="0.78478896"
                           y3="1.33287"
                           yFract="0.297176"
                           z3="7.74074"
                           zFract="0.34882397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.78914228"
                           y3="3.51317"
                           yFract="0.78329454"
                           z3="7.94583"
                           zFract="0.35117339"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.75877"
                           xFract="0.27579601"
                           y3="2.31901"
                           yFract="0.51704525"
                           z3="12.38215"
                           zFract="0.57197983"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.16525"
                           xFract="0.03636651"
                           y3="1.70094"
                           yFract="0.37924069"
                           z3="9.90335"
                           zFract="0.4607358"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3214"
                           xFract="0.93437893"
                           y3="4.33145"
                           yFract="0.96573782"
                           z3="8.82821"
                           zFract="0.3878865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07967"
                           xFract="0.13895564"
                           y3="0.62826"
                           yFract="0.14007652"
                           z3="5.34049"
                           zFract="0.24763725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3607"
                           xFract="0.13924485"
                           y3="2.85558"
                           yFract="0.63667862"
                           z3="5.50846"
                           zFract="0.24814067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65112"
                           xFract="0.63824182"
                           y3="0.6089"
                           yFract="0.13576002"
                           z3="5.53373"
                           zFract="0.24936082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9421"
                           xFract="0.63781804"
                           y3="2.85996"
                           yFract="0.63765518"
                           z3="5.72151"
                           zFract="0.25072992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28644"
                           xFract="0.29851959"
                           y3="1.29221"
                           yFract="0.28811046"
                           z3="7.54514"
                           zFract="0.34699458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53284"
                           xFract="0.28665288"
                           y3="3.5687"
                           yFract="0.79567548"
                           z3="7.70914"
                           zFract="0.34732862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82657"
                           xFract="0.78555566"
                           y3="1.32863"
                           yFract="0.29623065"
                           z3="7.74318"
                           zFract="0.34894168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1007"
                           xFract="0.78902558"
                           y3="3.5153"
                           yFract="0.78376944"
                           z3="7.95041"
                           zFract="0.35138399"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.73545"
                           xFract="0.27177847"
                           y3="2.31459"
                           yFract="0.51605977"
                           z3="12.39036"
                           zFract="0.5724416"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.15814"
                           xFract="0.03559056"
                           y3="1.69555"
                           yFract="0.37803894"
                           z3="9.91191"
                           zFract="0.46116891"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32365"
                           xFract="0.93490721"
                           y3="4.33061"
                           yFract="0.96555053"
                           z3="8.82442"
                           zFract="0.38770271"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08194"
                           xFract="0.13929232"
                           y3="0.62918"
                           yFract="0.14028164"
                           z3="5.34103"
                           zFract="0.24765463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36221"
                           xFract="0.13972003"
                           y3="2.85393"
                           yFract="0.63631073"
                           z3="5.50833"
                           zFract="0.24813294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65213"
                           xFract="0.63846596"
                           y3="0.60864"
                           yFract="0.13570205"
                           z3="5.53494"
                           zFract="0.24941539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9431"
                           xFract="0.63770373"
                           y3="2.86273"
                           yFract="0.63827278"
                           z3="5.72164"
                           zFract="0.25072853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28563"
                           xFract="0.29820639"
                           y3="1.29362"
                           yFract="0.28842484"
                           z3="7.5463"
                           zFract="0.34704925"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53444"
                           xFract="0.2867734"
                           y3="3.5704"
                           yFract="0.79605451"
                           z3="7.7080"
                           zFract="0.34726741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8273"
                           xFract="0.78592002"
                           y3="1.32662"
                           yFract="0.2957825"
                           z3="7.74433"
                           zFract="0.34899715"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10099"
                           xFract="0.78896947"
                           y3="3.51631"
                           yFract="0.78399463"
                           z3="7.95257"
                           zFract="0.35148331"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.72443"
                           xFract="0.2698801"
                           y3="2.3125"
                           yFract="0.51559379"
                           z3="12.39424"
                           zFract="0.57265983"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.15478"
                           xFract="0.03522419"
                           y3="1.6930"
                           yFract="0.37747039"
                           z3="9.91596"
                           zFract="0.46137382"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32472"
                           xFract="0.93515739"
                           y3="4.33022"
                           yFract="0.96546358"
                           z3="8.82262"
                           zFract="0.38761541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08392"
                           xFract="0.13937191"
                           y3="0.63191"
                           yFract="0.14089032"
                           z3="5.34091"
                           zFract="0.2476387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36547"
                           xFract="0.14073678"
                           y3="2.85045"
                           yFract="0.63553484"
                           z3="5.5093"
                           zFract="0.24817508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65604"
                           xFract="0.63924298"
                           y3="0.60845"
                           yFract="0.13565969"
                           z3="5.53572"
                           zFract="0.2494412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94465"
                           xFract="0.63754915"
                           y3="2.86682"
                           yFract="0.63918468"
                           z3="5.7250"
                           zFract="0.25087565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28235"
                           xFract="0.29706361"
                           y3="1.2982"
                           yFract="0.28944599"
                           z3="7.55051"
                           zFract="0.34724957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53924"
                           xFract="0.28787575"
                           y3="3.56883"
                           yFract="0.79570446"
                           z3="7.70408"
                           zFract="0.34707136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8262"
                           xFract="0.78533086"
                           y3="1.33001"
                           yFract="0.29653833"
                           z3="7.74138"
                           zFract="0.34885557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09878"
                           xFract="0.78865106"
                           y3="3.51533"
                           yFract="0.78377613"
                           z3="7.9517"
                           zFract="0.35145031"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.70233"
                           xFract="0.26602846"
                           y3="2.30871"
                           yFract="0.51474877"
                           z3="12.40312"
                           zFract="0.57314862"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.14996"
                           xFract="0.03460887"
                           y3="1.69015"
                           yFract="0.37683496"
                           z3="9.9207"
                           zFract="0.46161598"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32745"
                           xFract="0.93627048"
                           y3="4.32495"
                           yFract="0.96428858"
                           z3="8.82195"
                           zFract="0.38758474"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08447"
                           xFract="0.13939383"
                           y3="0.63267"
                           yFract="0.14105977"
                           z3="5.34087"
                           zFract="0.24763395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36637"
                           xFract="0.1410185"
                           y3="2.84948"
                           yFract="0.63531856"
                           z3="5.50956"
                           zFract="0.24818636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65713"
                           xFract="0.63945926"
                           y3="0.6084"
                           yFract="0.13564854"
                           z3="5.53593"
                           zFract="0.24944804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94508"
                           xFract="0.63750567"
                           y3="2.86796"
                           yFract="0.63943886"
                           z3="5.72593"
                           zFract="0.25091636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28144"
                           xFract="0.29674663"
                           y3="1.29947"
                           yFract="0.28972915"
                           z3="7.55168"
                           zFract="0.34730524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54057"
                           xFract="0.28818064"
                           y3="3.5684"
                           yFract="0.79560859"
                           z3="7.70299"
                           zFract="0.34701684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82589"
                           xFract="0.78516653"
                           y3="1.33095"
                           yFract="0.29674791"
                           z3="7.74056"
                           zFract="0.34881624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09816"
                           xFract="0.78856118"
                           y3="3.51506"
                           yFract="0.78371593"
                           z3="7.95145"
                           zFract="0.35144076"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.6962"
                           xFract="0.26495997"
                           y3="2.30766"
                           yFract="0.51451466"
                           z3="12.40558"
                           zFract="0.57328405"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.14862"
                           xFract="0.03443755"
                           y3="1.68936"
                           yFract="0.37665882"
                           z3="9.92202"
                           zFract="0.4616834"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32821"
                           xFract="0.93658067"
                           y3="4.32348"
                           yFract="0.96396083"
                           z3="8.82176"
                           zFract="0.38757604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08362"
                           xFract="0.13901293"
                           y3="0.63462"
                           yFract="0.14149454"
                           z3="5.33993"
                           zFract="0.24758883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36798"
                           xFract="0.14129756"
                           y3="2.84977"
                           yFract="0.63538322"
                           z3="5.51062"
                           zFract="0.24823121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6609"
                           xFract="0.64009371"
                           y3="0.60925"
                           yFract="0.13583806"
                           z3="5.53584"
                           zFract="0.2494315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94776"
                           xFract="0.63800491"
                           y3="2.86813"
                           yFract="0.63947676"
                           z3="5.72531"
                           zFract="0.25087911"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27977"
                           xFract="0.29621497"
                           y3="1.30135"
                           yFract="0.29014831"
                           z3="7.55504"
                           zFract="0.34746534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53903"
                           xFract="0.28788735"
                           y3="3.56836"
                           yFract="0.79559967"
                           z3="7.70174"
                           zFract="0.34696242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82276"
                           xFract="0.78471467"
                           y3="1.32957"
                           yFract="0.29644023"
                           z3="7.73799"
                           zFract="0.3487064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09962"
                           xFract="0.7886513"
                           y3="3.51679"
                           yFract="0.78410165"
                           z3="7.94877"
                           zFract="0.3513073"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.67501"
                           xFract="0.26129424"
                           y3="2.30378"
                           yFract="0.51364958"
                           z3="12.41586"
                           zFract="0.57383637"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.14437"
                           xFract="0.03371919"
                           y3="1.68843"
                           yFract="0.37645147"
                           z3="9.92313"
                           zFract="0.46174956"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33175"
                           xFract="0.93778705"
                           y3="4.31878"
                           yFract="0.96291292"
                           z3="8.8190"
                           zFract="0.38744355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08301"
                           xFract="0.13874173"
                           y3="0.6360"
                           yFract="0.14180223"
                           z3="5.33927"
                           zFract="0.24755716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36912"
                           xFract="0.14149574"
                           y3="2.84997"
                           yFract="0.63542781"
                           z3="5.51137"
                           zFract="0.24826295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66358"
                           xFract="0.6405452"
                           y3="0.60985"
                           yFract="0.13597184"
                           z3="5.53578"
                           zFract="0.24941994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94967"
                           xFract="0.63835973"
                           y3="2.86826"
                           yFract="0.63950574"
                           z3="5.72486"
                           zFract="0.25085216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27858"
                           xFract="0.29583609"
                           y3="1.30269"
                           yFract="0.29044708"
                           z3="7.55743"
                           zFract="0.34757922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53793"
                           xFract="0.28767802"
                           y3="3.56833"
                           yFract="0.79559298"
                           z3="7.70084"
                           zFract="0.34692321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82053"
                           xFract="0.78439239"
                           y3="1.32859"
                           yFract="0.29622173"
                           z3="7.73616"
                           zFract="0.34862819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10065"
                           xFract="0.78871382"
                           y3="3.51802"
                           yFract="0.78437589"
                           z3="7.94686"
                           zFract="0.35121221"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.65994"
                           xFract="0.25868731"
                           y3="2.30102"
                           yFract="0.51303421"
                           z3="12.42318"
                           zFract="0.5742296"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.14136"
                           xFract="0.03321057"
                           y3="1.68777"
                           yFract="0.37630431"
                           z3="9.92393"
                           zFract="0.46179706"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33426"
                           xFract="0.93864325"
                           y3="4.31544"
                           yFract="0.96216824"
                           z3="8.81704"
                           zFract="0.38734947"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08555"
                           xFract="0.13932053"
                           y3="0.63521"
                           yFract="0.14162609"
                           z3="5.33925"
                           zFract="0.24755021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37035"
                           xFract="0.14149031"
                           y3="2.85216"
                           yFract="0.6359161"
                           z3="5.51056"
                           zFract="0.24821755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66026"
                           xFract="0.63969566"
                           y3="0.61172"
                           yFract="0.13638877"
                           z3="5.53485"
                           zFract="0.24938255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9512"
                           xFract="0.63866441"
                           y3="2.86818"
                           yFract="0.63948791"
                           z3="5.72097"
                           zFract="0.25066447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27783"
                           xFract="0.29610757"
                           y3="1.29894"
                           yFract="0.28961098"
                           z3="7.55609"
                           zFract="0.34752447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53766"
                           xFract="0.28751698"
                           y3="3.56931"
                           yFract="0.79581148"
                           z3="7.70035"
                           zFract="0.34689925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81909"
                           xFract="0.78445163"
                           y3="1.32555"
                           yFract="0.29554393"
                           z3="7.73644"
                           zFract="0.34865062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09935"
                           xFract="0.78832589"
                           y3="3.51925"
                           yFract="0.78465013"
                           z3="7.94256"
                           zFract="0.35101117"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.63667"
                           xFract="0.25464723"
                           y3="2.29689"
                           yFract="0.51211339"
                           z3="12.43632"
                           zFract="0.57492319"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.1350"
                           xFract="0.03192324"
                           y3="1.68829"
                           yFract="0.37642025"
                           z3="9.9239"
                           zFract="0.46181313"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33746"
                           xFract="0.93940517"
                           y3="4.31415"
                           yFract="0.96188062"
                           z3="8.81404"
                           zFract="0.38720094"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0874"
                           xFract="0.13974149"
                           y3="0.63464"
                           yFract="0.141499"
                           z3="5.33923"
                           zFract="0.24754488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37125"
                           xFract="0.14148883"
                           y3="2.85374"
                           yFract="0.63626837"
                           z3="5.50997"
                           zFract="0.2481845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65786"
                           xFract="0.63907951"
                           y3="0.61309"
                           yFract="0.13669422"
                           z3="5.53418"
                           zFract="0.24935559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95231"
                           xFract="0.63888567"
                           y3="2.86812"
                           yFract="0.63947453"
                           z3="5.71815"
                           zFract="0.2505284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27729"
                           xFract="0.29630527"
                           y3="1.29622"
                           yFract="0.28900453"
                           z3="7.55512"
                           zFract="0.34748484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53746"
                           xFract="0.28739835"
                           y3="3.57003"
                           yFract="0.79597201"
                           z3="7.69999"
                           zFract="0.34688165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81806"
                           xFract="0.78449684"
                           y3="1.32335"
                           yFract="0.29505342"
                           z3="7.73665"
                           zFract="0.34866717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0984"
                           xFract="0.78804338"
                           y3="3.52014"
                           yFract="0.78484857"
                           z3="7.93944"
                           zFract="0.35086532"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.6198"
                           xFract="0.25171784"
                           y3="2.2939"
                           yFract="0.51144674"
                           z3="12.44584"
                           zFract="0.57542573"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.13039"
                           xFract="0.0309909"
                           y3="1.68866"
                           yFract="0.37650275"
                           z3="9.92388"
                           zFract="0.46182487"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33977"
                           xFract="0.93995505"
                           y3="4.31322"
                           yFract="0.96167327"
                           z3="8.81186"
                           zFract="0.38709304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08785"
                           xFract="0.13990401"
                           y3="0.63396"
                           yFract="0.14134739"
                           z3="5.33909"
                           zFract="0.24753812"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37076"
                           xFract="0.14112421"
                           y3="2.85617"
                           yFract="0.63681016"
                           z3="5.50888"
                           zFract="0.24813046"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65513"
                           xFract="0.63836403"
                           y3="0.61478"
                           yFract="0.13707103"
                           z3="5.53242"
                           zFract="0.24927767"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95172"
                           xFract="0.63900483"
                           y3="2.86602"
                           yFract="0.63900631"
                           z3="5.71634"
                           zFract="0.25044827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27567"
                           xFract="0.29613312"
                           y3="1.29495"
                           yFract="0.28872137"
                           z3="7.55299"
                           zFract="0.3473912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5399"
                           xFract="0.28830544"
                           y3="3.56611"
                           yFract="0.79509801"
                           z3="7.69814"
                           zFract="0.34679393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81908"
                           xFract="0.78438861"
                           y3="1.3261"
                           yFract="0.29566656"
                           z3="7.7360"
                           zFract="0.34862898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09681"
                           xFract="0.78810694"
                           y3="3.5168"
                           yFract="0.78410388"
                           z3="7.93581"
                           zFract="0.35070433"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.59747"
                           xFract="0.24786282"
                           y3="2.28974"
                           yFract="0.51051923"
                           z3="12.45784"
                           zFract="0.5760629"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.12481"
                           xFract="0.0296589"
                           y3="1.69094"
                           yFract="0.37701109"
                           z3="9.92359"
                           zFract="0.46182349"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33927"
                           xFract="0.94000388"
                           y3="4.31191"
                           yFract="0.96138119"
                           z3="8.81074"
                           zFract="0.38704387"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08811"
                           xFract="0.1399987"
                           y3="0.63356"
                           yFract="0.1412582"
                           z3="5.33901"
                           zFract="0.24753427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37048"
                           xFract="0.14091348"
                           y3="2.85758"
                           yFract="0.63712454"
                           z3="5.50825"
                           zFract="0.24809921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65354"
                           xFract="0.63794779"
                           y3="0.61576"
                           yFract="0.13728953"
                           z3="5.53139"
                           zFract="0.24923205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95137"
                           xFract="0.63907266"
                           y3="2.8648"
                           yFract="0.6387343"
                           z3="5.71529"
                           zFract="0.25040181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27473"
                           xFract="0.29603247"
                           y3="1.29422"
                           yFract="0.28855861"
                           z3="7.55174"
                           zFract="0.3473362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54132"
                           xFract="0.28883319"
                           y3="3.56383"
                           yFract="0.79458967"
                           z3="7.69706"
                           zFract="0.34674272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81968"
                           xFract="0.78432691"
                           y3="1.3277"
                           yFract="0.29602329"
                           z3="7.73562"
                           zFract="0.34860666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09588"
                           xFract="0.78814371"
                           y3="3.51485"
                           yFract="0.78366911"
                           z3="7.93369"
                           zFract="0.35061031"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.58446"
                           xFract="0.24561527"
                           y3="2.28733"
                           yFract="0.5099819"
                           z3="12.46483"
                           zFract="0.57643405"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.12156"
                           xFract="0.02888398"
                           y3="1.69226"
                           yFract="0.3773054"
                           z3="9.92342"
                           zFract="0.46182265"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33897"
                           xFract="0.9400314"
                           y3="4.31114"
                           yFract="0.96120951"
                           z3="8.81009"
                           zFract="0.38701537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0861"
                           xFract="0.13964121"
                           y3="0.63328"
                           yFract="0.14119578"
                           z3="5.33851"
                           zFract="0.24751696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36847"
                           xFract="0.14038051"
                           y3="2.85888"
                           yFract="0.63741438"
                           z3="5.50692"
                           zFract="0.24804013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65295"
                           xFract="0.63780152"
                           y3="0.61605"
                           yFract="0.13735418"
                           z3="5.53021"
                           zFract="0.24917763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95011"
                           xFract="0.63906674"
                           y3="2.86266"
                           yFract="0.63825717"
                           z3="5.71396"
                           zFract="0.25034631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27376"
                           xFract="0.29581162"
                           y3="1.29452"
                           yFract="0.2886255"
                           z3="7.5506"
                           zFract="0.34728474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54077"
                           xFract="0.2891078"
                           y3="3.5604"
                           yFract="0.79382491"
                           z3="7.69607"
                           zFract="0.34670335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82047"
                           xFract="0.78460847"
                           y3="1.32654"
                           yFract="0.29576466"
                           z3="7.73495"
                           zFract="0.34857473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0985"
                           xFract="0.78884681"
                           y3="3.51308"
                           yFract="0.78327447"
                           z3="7.9327"
                           zFract="0.35055903"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.56303"
                           xFract="0.24187983"
                           y3="2.28366"
                           yFract="0.50916363"
                           z3="12.47486"
                           zFract="0.57697492"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.11712"
                           xFract="0.02766243"
                           y3="1.69553"
                           yFract="0.37803448"
                           z3="9.92408"
                           zFract="0.46186112"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33634"
                           xFract="0.93962512"
                           y3="4.31022"
                           yFract="0.96100439"
                           z3="8.80695"
                           zFract="0.38687645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08285"
                           xFract="0.13906398"
                           y3="0.63282"
                           yFract="0.14109321"
                           z3="5.33769"
                           zFract="0.24748844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3652"
                           xFract="0.13951287"
                           y3="2.8610"
                           yFract="0.63788706"
                           z3="5.50475"
                           zFract="0.24794371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65199"
                           xFract="0.63756262"
                           y3="0.61653"
                           yFract="0.13746121"
                           z3="5.5283"
                           zFract="0.24908955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94805"
                           xFract="0.63905387"
                           y3="2.85919"
                           yFract="0.6374835"
                           z3="5.7118"
                           zFract="0.25025621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27219"
                           xFract="0.29545367"
                           y3="1.29501"
                           yFract="0.28873475"
                           z3="7.54874"
                           zFract="0.34720076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53987"
                           xFract="0.28955242"
                           y3="3.55483"
                           yFract="0.79258303"
                           z3="7.69446"
                           zFract="0.34663934"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82175"
                           xFract="0.78506584"
                           y3="1.32465"
                           yFract="0.29534327"
                           z3="7.73386"
                           zFract="0.3485228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10276"
                           xFract="0.78999136"
                           y3="3.51019"
                           yFract="0.78263012"
                           z3="7.9311"
                           zFract="0.35047612"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.52818"
                           xFract="0.23580424"
                           y3="2.2777"
                           yFract="0.5078348"
                           z3="12.49116"
                           zFract="0.57785397"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.10989"
                           xFract="0.02567603"
                           y3="1.70083"
                           yFract="0.37921616"
                           z3="9.92515"
                           zFract="0.46192358"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33207"
                           xFract="0.9389662"
                           y3="4.30872"
                           yFract="0.96066995"
                           z3="8.80185"
                           zFract="0.38665081"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08107"
                           xFract="0.13886757"
                           y3="0.63149"
                           yFract="0.14079668"
                           z3="5.33741"
                           zFract="0.2474826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3623"
                           xFract="0.13923321"
                           y3="2.85847"
                           yFract="0.63732297"
                           z3="5.50324"
                           zFract="0.24788511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65036"
                           xFract="0.63748738"
                           y3="0.61437"
                           yFract="0.13697961"
                           z3="5.52901"
                           zFract="0.24913133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94584"
                           xFract="0.63848445"
                           y3="2.86047"
                           yFract="0.63776889"
                           z3="5.71232"
                           zFract="0.25028497"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27264"
                           xFract="0.29585165"
                           y3="1.29221"
                           yFract="0.28811046"
                           z3="7.54873"
                           zFract="0.34720366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53923"
                           xFract="0.28944979"
                           y3="3.55464"
                           yFract="0.79254067"
                           z3="7.69428"
                           zFract="0.34663302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82109"
                           xFract="0.78545468"
                           y3="1.3200"
                           yFract="0.29430651"
                           z3="7.73218"
                           zFract="0.34845326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10186"
                           xFract="0.78978627"
                           y3="3.51047"
                           yFract="0.78269255"
                           z3="7.93018"
                           zFract="0.35043488"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.50104"
                           xFract="0.2310704"
                           y3="2.27308"
                           yFract="0.50680472"
                           z3="12.50134"
                           zFract="0.57841999"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.1049"
                           xFract="0.02417822"
                           y3="1.70563"
                           yFract="0.38028637"
                           z3="9.9264"
                           zFract="0.4619889"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33018"
                           xFract="0.93866855"
                           y3="4.30811"
                           yFract="0.96053394"
                           z3="8.7986"
                           zFract="0.38650405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07975"
                           xFract="0.13872232"
                           y3="0.6305"
                           yFract="0.14057595"
                           z3="5.33719"
                           zFract="0.24747769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36014"
                           xFract="0.13902441"
                           y3="2.85659"
                           yFract="0.63690381"
                           z3="5.50212"
                           zFract="0.24784167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64915"
                           xFract="0.63743116"
                           y3="0.61277"
                           yFract="0.13662288"
                           z3="5.52954"
                           zFract="0.24916249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94419"
                           xFract="0.63805995"
                           y3="2.86142"
                           yFract="0.6379807"
                           z3="5.7127"
                           zFract="0.25030606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27297"
                           xFract="0.29614756"
                           y3="1.29012"
                           yFract="0.28764448"
                           z3="7.54873"
                           zFract="0.3472062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53876"
                           xFract="0.28937559"
                           y3="3.55449"
                           yFract="0.79250722"
                           z3="7.69415"
                           zFract="0.3466285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82059"
                           xFract="0.78574229"
                           y3="1.31654"
                           yFract="0.29353507"
                           z3="7.73093"
                           zFract="0.34840155"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10118"
                           xFract="0.78963148"
                           y3="3.51068"
                           yFract="0.78273937"
                           z3="7.9295"
                           zFract="0.35040443"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48084"
                           xFract="0.22754609"
                           y3="2.26965"
                           yFract="0.50603997"
                           z3="12.50892"
                           zFract="0.57884139"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.10118"
                           xFract="0.02306254"
                           y3="1.7092"
                           yFract="0.38108233"
                           z3="9.92732"
                           zFract="0.46203705"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32877"
                           xFract="0.93844705"
                           y3="4.30765"
                           yFract="0.96043138"
                           z3="8.79617"
                           zFract="0.38639431"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.08025"
                           xFract="0.1387779"
                           y3="0.63087"
                           yFract="0.14065844"
                           z3="5.33727"
                           zFract="0.2474794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36095"
                           xFract="0.13910215"
                           y3="2.8573"
                           yFract="0.63706211"
                           z3="5.50254"
                           zFract="0.24785795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64961"
                           xFract="0.63745345"
                           y3="0.61337"
                           yFract="0.13675665"
                           z3="5.52934"
                           zFract="0.24915073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94481"
                           xFract="0.6382198"
                           y3="2.86106"
                           yFract="0.63790044"
                           z3="5.71256"
                           zFract="0.25029827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27284"
                           xFract="0.29603469"
                           y3="1.29091"
                           yFract="0.28782062"
                           z3="7.54873"
                           zFract="0.34720526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53894"
                           xFract="0.28940483"
                           y3="3.55454"
                           yFract="0.79251837"
                           z3="7.6942"
                           zFract="0.34663025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82078"
                           xFract="0.78563464"
                           y3="1.31784"
                           yFract="0.29382491"
                           z3="7.7314"
                           zFract="0.34842099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10144"
                           xFract="0.78969063"
                           y3="3.5106"
                           yFract="0.78272153"
                           z3="7.92976"
                           zFract="0.35041607"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48847"
                           xFract="0.22887681"
                           y3="2.27095"
                           yFract="0.50632982"
                           z3="12.50606"
                           zFract="0.57868236"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.10258"
                           xFract="0.02348314"
                           y3="1.70785"
                           yFract="0.38078134"
                           z3="9.92697"
                           zFract="0.46201876"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3293"
                           xFract="0.93853063"
                           y3="4.30782"
                           yFract="0.96046929"
                           z3="8.79709"
                           zFract="0.38643587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07964"
                           xFract="0.13880101"
                           y3="0.6296"
                           yFract="0.14037529"
                           z3="5.33707"
                           zFract="0.24747385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36095"
                           xFract="0.13961304"
                           y3="2.8527"
                           yFract="0.63603649"
                           z3="5.50344"
                           zFract="0.24790807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64839"
                           xFract="0.63745748"
                           y3="0.61121"
                           yFract="0.13627506"
                           z3="5.52965"
                           zFract="0.24917247"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94256"
                           xFract="0.63761266"
                           y3="2.86261"
                           yFract="0.63824602"
                           z3="5.71434"
                           zFract="0.2503861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27199"
                           xFract="0.29606805"
                           y3="1.28913"
                           yFract="0.28742375"
                           z3="7.55138"
                           zFract="0.34733563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53895"
                           xFract="0.28931903"
                           y3="3.55533"
                           yFract="0.79269451"
                           z3="7.69461"
                           zFract="0.34664823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81992"
                           xFract="0.78526514"
                           y3="1.31967"
                           yFract="0.29423293"
                           z3="7.72874"
                           zFract="0.34829499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09504"
                           xFract="0.78867101"
                           y3="3.50864"
                           yFract="0.78228453"
                           z3="7.92893"
                           zFract="0.35039868"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47356"
                           xFract="0.22629637"
                           y3="2.26823"
                           yFract="0.50572337"
                           z3="12.51109"
                           zFract="0.57896709"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.0997"
                           xFract="0.02263981"
                           y3="1.71043"
                           yFract="0.38135657"
                           z3="9.92622"
                           zFract="0.4619874"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33053"
                           xFract="0.93895057"
                           y3="4.30618"
                           yFract="0.96010363"
                           z3="8.79907"
                           zFract="0.38652842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07969"
                           xFract="0.13879846"
                           y3="0.62971"
                           yFract="0.14039981"
                           z3="5.33709"
                           zFract="0.24747446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36095"
                           xFract="0.13956973"
                           y3="2.85309"
                           yFract="0.63612345"
                           z3="5.50337"
                           zFract="0.24790412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64849"
                           xFract="0.63745682"
                           y3="0.61139"
                           yFract="0.13631519"
                           z3="5.52962"
                           zFract="0.24917047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94275"
                           xFract="0.63766383"
                           y3="2.86248"
                           yFract="0.63821704"
                           z3="5.71419"
                           zFract="0.2503787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27206"
                           xFract="0.29606493"
                           y3="1.28928"
                           yFract="0.28745719"
                           z3="7.55116"
                           zFract="0.3473248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53895"
                           xFract="0.28932569"
                           y3="3.55527"
                           yFract="0.79268113"
                           z3="7.69457"
                           zFract="0.34664645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81999"
                           xFract="0.78529533"
                           y3="1.31952"
                           yFract="0.29419949"
                           z3="7.72896"
                           zFract="0.34830542"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09557"
                           xFract="0.78875571"
                           y3="3.5088"
                           yFract="0.78232021"
                           z3="7.9290"
                           zFract="0.35040018"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47481"
                           xFract="0.22651248"
                           y3="2.26846"
                           yFract="0.50577465"
                           z3="12.51066"
                           zFract="0.57894282"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.09994"
                           xFract="0.02271064"
                           y3="1.71021"
                           yFract="0.38130752"
                           z3="9.92629"
                           zFract="0.46199038"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33043"
                           xFract="0.93891569"
                           y3="4.30632"
                           yFract="0.96013485"
                           z3="8.7989"
                           zFract="0.38652046"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07885"
                           xFract="0.13868382"
                           y3="0.62928"
                           yFract="0.14030394"
                           z3="5.33681"
                           zFract="0.2474644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36147"
                           xFract="0.13991459"
                           y3="2.85089"
                           yFract="0.63563294"
                           z3="5.50532"
                           zFract="0.24799823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64881"
                           xFract="0.63764308"
                           y3="0.61027"
                           yFract="0.13606548"
                           z3="5.52943"
                           zFract="0.24916246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94206"
                           xFract="0.63758374"
                           y3="2.8620"
                           yFract="0.63811002"
                           z3="5.71355"
                           zFract="0.25035131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27083"
                           xFract="0.29580714"
                           y3="1.28946"
                           yFract="0.28749732"
                           z3="7.55347"
                           zFract="0.34743697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53576"
                           xFract="0.28859347"
                           y3="3.55631"
                           yFract="0.79291301"
                           z3="7.69567"
                           zFract="0.34670578"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81857"
                           xFract="0.78507633"
                           y3="1.31902"
                           yFract="0.29408801"
                           z3="7.72859"
                           zFract="0.3482929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09469"
                           xFract="0.78857336"
                           y3="3.50891"
                           yFract="0.78234473"
                           z3="7.93051"
                           zFract="0.35047373"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47092"
                           xFract="0.22580486"
                           y3="2.26806"
                           yFract="0.50568547"
                           z3="12.51205"
                           zFract="0.57902025"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.09805"
                           xFract="0.02230749"
                           y3="1.71055"
                           yFract="0.38138333"
                           z3="9.92581"
                           zFract="0.46197263"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33116"
                           xFract="0.93914345"
                           y3="4.30554"
                           yFract="0.95996094"
                           z3="8.79966"
                           zFract="0.38655549"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07841"
                           xFract="0.1386243"
                           y3="0.62905"
                           yFract="0.14025266"
                           z3="5.33667"
                           zFract="0.24745946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36174"
                           xFract="0.1400934"
                           y3="2.84975"
                           yFract="0.63537876"
                           z3="5.50632"
                           zFract="0.24804651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64897"
                           xFract="0.63773843"
                           y3="0.60969"
                           yFract="0.13593616"
                           z3="5.52934"
                           zFract="0.24915872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9417"
                           xFract="0.63754191"
                           y3="2.86175"
                           yFract="0.63805428"
                           z3="5.71322"
                           zFract="0.25033721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2702"
                           xFract="0.29567535"
                           y3="1.28955"
                           yFract="0.28751739"
                           z3="7.55467"
                           zFract="0.34749522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53411"
                           xFract="0.28821339"
                           y3="3.55686"
                           yFract="0.79303564"
                           z3="7.69624"
                           zFract="0.3467365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81784"
                           xFract="0.78496408"
                           y3="1.31876"
                           yFract="0.29403004"
                           z3="7.7284"
                           zFract="0.34828648"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09423"
                           xFract="0.78847776"
                           y3="3.50897"
                           yFract="0.78235811"
                           z3="7.9313"
                           zFract="0.35051221"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.4689"
                           xFract="0.22543766"
                           y3="2.26785"
                           yFract="0.50563865"
                           z3="12.51276"
                           zFract="0.57905991"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.09706"
                           xFract="0.02209721"
                           y3="1.71072"
                           yFract="0.38142123"
                           z3="9.92557"
                           zFract="0.46196389"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33154"
                           xFract="0.93926134"
                           y3="4.30514"
                           yFract="0.95987175"
                           z3="8.80005"
                           zFract="0.38657345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07814"
                           xFract="0.13863097"
                           y3="0.62852"
                           yFract="0.14013449"
                           z3="5.33711"
                           zFract="0.24748187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36126"
                           xFract="0.14015387"
                           y3="2.84837"
                           yFract="0.63507108"
                           z3="5.50753"
                           zFract="0.24810725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64872"
                           xFract="0.63787779"
                           y3="0.6080"
                           yFract="0.13555936"
                           z3="5.52989"
                           zFract="0.2491882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94155"
                           xFract="0.63759621"
                           y3="2.8610"
                           yFract="0.63788706"
                           z3="5.71374"
                           zFract="0.25036341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26894"
                           xFract="0.29548395"
                           y3="1.28908"
                           yFract="0.2874126"
                           z3="7.55566"
                           zFract="0.34754631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53302"
                           xFract="0.28801821"
                           y3="3.55672"
                           yFract="0.79300442"
                           z3="7.69647"
                           zFract="0.34675072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81535"
                           xFract="0.78441605"
                           y3="1.31936"
                           yFract="0.29416381"
                           z3="7.72846"
                           zFract="0.3482955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09268"
                           xFract="0.78814367"
                           y3="3.50928"
                           yFract="0.78242723"
                           z3="7.93265"
                           zFract="0.35057981"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.46618"
                           xFract="0.22490514"
                           y3="2.26791"
                           yFract="0.50565202"
                           z3="12.51363"
                           zFract="0.57910868"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.09441"
                           xFract="0.02160488"
                           y3="1.71054"
                           yFract="0.3813811"
                           z3="9.92662"
                           zFract="0.46202134"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33087"
                           xFract="0.93911626"
                           y3="4.30528"
                           yFract="0.95990297"
                           z3="8.80145"
                           zFract="0.38664116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07767"
                           xFract="0.13864006"
                           y3="0.62762"
                           yFract="0.13993383"
                           z3="5.33786"
                           zFract="0.24752009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36043"
                           xFract="0.14025552"
                           y3="2.84601"
                           yFract="0.6345449"
                           z3="5.50958"
                           zFract="0.24821024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64831"
                           xFract="0.63811839"
                           y3="0.60512"
                           yFract="0.13491724"
                           z3="5.53082"
                           zFract="0.24923804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94129"
                           xFract="0.63768921"
                           y3="2.85971"
                           yFract="0.63759944"
                           z3="5.71462"
                           zFract="0.25040781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26681"
                           xFract="0.29516212"
                           y3="1.28827"
                           yFract="0.287232"
                           z3="7.55736"
                           zFract="0.34763397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53116"
                           xFract="0.28768527"
                           y3="3.55648"
                           yFract="0.79295091"
                           z3="7.69685"
                           zFract="0.34677441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81112"
                           xFract="0.78348388"
                           y3="1.32039"
                           yFract="0.29439346"
                           z3="7.72855"
                           zFract="0.34831023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09005"
                           xFract="0.78757525"
                           y3="3.50982"
                           yFract="0.78254762"
                           z3="7.93495"
                           zFract="0.35069494"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.46157"
                           xFract="0.22400278"
                           y3="2.26801"
                           yFract="0.50567432"
                           z3="12.51511"
                           zFract="0.57919159"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.0899"
                           xFract="0.0207674"
                           y3="1.71023"
                           yFract="0.38131198"
                           z3="9.92841"
                           zFract="0.46211927"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32972"
                           xFract="0.93886727"
                           y3="4.30552"
                           yFract="0.95995648"
                           z3="8.80382"
                           zFract="0.38675582"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07744"
                           xFract="0.13865779"
                           y3="0.62706"
                           yFract="0.13980897"
                           z3="5.33815"
                           zFract="0.24753536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36001"
                           xFract="0.14025872"
                           y3="2.84525"
                           yFract="0.63437545"
                           z3="5.5097"
                           zFract="0.24821838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.63814212"
                           y3="0.60421"
                           yFract="0.13471434"
                           z3="5.53124"
                           zFract="0.24926052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94078"
                           xFract="0.6376728"
                           y3="2.85897"
                           yFract="0.63743445"
                           z3="5.71492"
                           zFract="0.25042466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26488"
                           xFract="0.29480566"
                           y3="1.28812"
                           yFract="0.28719856"
                           z3="7.55778"
                           zFract="0.34765959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53017"
                           xFract="0.28748388"
                           y3="3.55657"
                           yFract="0.79297098"
                           z3="7.69704"
                           zFract="0.34678607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81002"
                           xFract="0.78333785"
                           y3="1.31979"
                           yFract="0.29425969"
                           z3="7.7295"
                           zFract="0.34835919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08919"
                           xFract="0.7874212"
                           y3="3.50971"
                           yFract="0.7825231"
                           z3="7.93642"
                           zFract="0.35076692"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.45948"
                           xFract="0.22360095"
                           y3="2.26799"
                           yFract="0.50566986"
                           z3="12.51555"
                           zFract="0.5792184"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.08742"
                           xFract="0.02030904"
                           y3="1.71004"
                           yFract="0.38126962"
                           z3="9.92964"
                           zFract="0.46218474"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32844"
                           xFract="0.93853763"
                           y3="4.30626"
                           yFract="0.96012147"
                           z3="8.80448"
                           zFract="0.3867894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07677"
                           xFract="0.13870374"
                           y3="0.62548"
                           yFract="0.13945669"
                           z3="5.33897"
                           zFract="0.2475786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35882"
                           xFract="0.140263"
                           y3="2.84314"
                           yFract="0.633905"
                           z3="5.51003"
                           zFract="0.2482409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64682"
                           xFract="0.63821238"
                           y3="0.60168"
                           yFract="0.13415026"
                           z3="5.53243"
                           zFract="0.24932399"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93934"
                           xFract="0.63762653"
                           y3="2.85688"
                           yFract="0.63696846"
                           z3="5.71576"
                           zFract="0.25047191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2595"
                           xFract="0.2938133"
                           y3="1.28769"
                           yFract="0.28710269"
                           z3="7.55898"
                           zFract="0.34773241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5274"
                           xFract="0.28692059"
                           y3="3.55682"
                           yFract="0.79302672"
                           z3="7.69757"
                           zFract="0.34681864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80693"
                           xFract="0.78292816"
                           y3="1.3181"
                           yFract="0.29388288"
                           z3="7.73214"
                           zFract="0.34849541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0868"
                           xFract="0.78699579"
                           y3="3.50938"
                           yFract="0.78244952"
                           z3="7.94052"
                           zFract="0.35096768"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.45364"
                           xFract="0.22247746"
                           y3="2.26794"
                           yFract="0.50565871"
                           z3="12.51678"
                           zFract="0.57929333"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.08048"
                           xFract="0.01902287"
                           y3="1.70954"
                           yFract="0.38115814"
                           z3="9.93306"
                           zFract="0.46236685"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32487"
                           xFract="0.93761754"
                           y3="4.30833"
                           yFract="0.96058299"
                           z3="8.80634"
                           zFract="0.38688394"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07694"
                           xFract="0.13869218"
                           y3="0.62588"
                           yFract="0.13954588"
                           z3="5.33877"
                           zFract="0.24756801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35911"
                           xFract="0.14026021"
                           y3="2.84367"
                           yFract="0.63402317"
                           z3="5.50995"
                           zFract="0.2482354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64709"
                           xFract="0.63819461"
                           y3="0.60231"
                           yFract="0.13429072"
                           z3="5.53213"
                           zFract="0.24930802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93969"
                           xFract="0.63763644"
                           y3="2.8574"
                           yFract="0.6370844"
                           z3="5.71555"
                           zFract="0.25046013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26083"
                           xFract="0.29405932"
                           y3="1.28779"
                           yFract="0.28712498"
                           z3="7.55868"
                           zFract="0.34771426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52809"
                           xFract="0.28706065"
                           y3="3.55676"
                           yFract="0.79301334"
                           z3="7.69743"
                           zFract="0.34681014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8077"
                           xFract="0.78303038"
                           y3="1.31852"
                           yFract="0.29397653"
                           z3="7.73148"
                           zFract="0.34846137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08739"
                           xFract="0.78710097"
                           y3="3.50946"
                           yFract="0.78246736"
                           z3="7.9395"
                           zFract="0.35091775"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.45509"
                           xFract="0.22275668"
                           y3="2.26795"
                           yFract="0.50566094"
                           z3="12.51648"
                           zFract="0.57927499"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.08221"
                           xFract="0.019344"
                           y3="1.70966"
                           yFract="0.3811849"
                           z3="9.93221"
                           zFract="0.46232158"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32576"
                           xFract="0.93784625"
                           y3="4.30782"
                           yFract="0.96046929"
                           z3="8.80588"
                           zFract="0.38686053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07633"
                           xFract="0.13863755"
                           y3="0.62531"
                           yFract="0.13941879"
                           z3="5.3386"
                           zFract="0.2475627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35889"
                           xFract="0.1401888"
                           y3="2.84393"
                           yFract="0.63408114"
                           z3="5.50936"
                           zFract="0.24820779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64648"
                           xFract="0.6380367"
                           y3="0.60267"
                           yFract="0.13437099"
                           z3="5.53255"
                           zFract="0.24932898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93904"
                           xFract="0.63757852"
                           y3="2.85679"
                           yFract="0.6369484"
                           z3="5.71614"
                           zFract="0.25049085"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25937"
                           xFract="0.29372486"
                           y3="1.28826"
                           yFract="0.28722977"
                           z3="7.55862"
                           zFract="0.34771486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52726"
                           xFract="0.28700348"
                           y3="3.55583"
                           yFract="0.79280599"
                           z3="7.69736"
                           zFract="0.34681079"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8071"
                           xFract="0.78288328"
                           y3="1.3188"
                           yFract="0.29403896"
                           z3="7.73201"
                           zFract="0.34848762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08634"
                           xFract="0.78700571"
                           y3="3.50849"
                           yFract="0.78225109"
                           z3="7.93985"
                           zFract="0.3509389"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.45336"
                           xFract="0.22242333"
                           y3="2.26794"
                           yFract="0.50565871"
                           z3="12.51699"
                           zFract="0.57930404"/>
                     <atom elementType="I"
                           id="a18"
                           x3="1.08043"
                           xFract="0.01900876"
                           y3="1.70958"
                           yFract="0.38116706"
                           z3="9.93293"
                           zFract="0.4623608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32423"
                           xFract="0.93757044"
                           y3="4.30764"
                           yFract="0.96042915"
                           z3="8.80669"
                           zFract="0.38690344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCu16I2">
                     <atomArray count="1 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-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="19">-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="19">-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="19">-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">-24.81865103</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-24.81155567</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-24.81628591</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5642</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4303120E-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="1.07633"
                        xFract="0.13863755"
                        y3="0.62531"
                        yFract="0.13941879"
                        z3="5.3386"
                        zFract="0.2475627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35889"
                        xFract="0.1401888"
                        y3="2.84393"
                        yFract="0.63408114"
                        z3="5.50936"
                        zFract="0.24820779"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64648"
                        xFract="0.6380367"
                        y3="0.60267"
                        yFract="0.13437099"
                        z3="5.53255"
                        zFract="0.24932898"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93904"
                        xFract="0.63757852"
                        y3="2.85679"
                        yFract="0.6369484"
                        z3="5.71614"
                        zFract="0.25049085"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.25937"
                        xFract="0.29372486"
                        y3="1.28826"
                        yFract="0.28722977"
                        z3="7.55862"
                        zFract="0.34771486"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52726"
                        xFract="0.28700348"
                        y3="3.55583"
                        yFract="0.79280599"
                        z3="7.69736"
                        zFract="0.34681079"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8071"
                        xFract="0.78288328"
                        y3="1.3188"
                        yFract="0.29403896"
                        z3="7.73201"
                        zFract="0.34848762"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08634"
                        xFract="0.78700571"
                        y3="3.50849"
                        yFract="0.78225109"
                        z3="7.93985"
                        zFract="0.3509389"/>
                  <atom elementType="I"
                        id="a17"
                        x3="2.45336"
                        xFract="0.22242333"
                        y3="2.26794"
                        yFract="0.50565871"
                        z3="12.51699"
                        zFract="0.57930404"/>
                  <atom elementType="I"
                        id="a18"
                        x3="1.08043"
                        xFract="0.01900876"
                        y3="1.70958"
                        yFract="0.38116706"
                        z3="9.93293"
                        zFract="0.4623608"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.32423"
                        xFract="0.93757044"
                        y3="4.30764"
                        yFract="0.96042915"
                        z3="8.80669"
                        zFract="0.38690344"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <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 a18" order="S"/>
               </bondArray>
               <formula concise="HCu16I2">
                  <atomArray count="1 16 2" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1270.5449400000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
