<?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">2025-09-03T11:38:47.000</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="1.0586857"
                        xFract="0.13638469"
                        y3="0.61488075"
                        yFract="0.13709349"
                        z3="5.41249069"
                        zFract="0.25111495"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35737942"
                        xFract="0.13858635"
                        y3="2.85572887"
                        yFract="0.63671181"
                        z3="5.50899968"
                        zFract="0.24817545"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6492925"
                        xFract="0.63636248"
                        y3="0.62264037"
                        yFract="0.13882357"
                        z3="5.5079591"
                        zFract="0.24812806"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93184952"
                        xFract="0.63631051"
                        y3="2.85569048"
                        yFract="0.63670325"
                        z3="5.6666089"
                        zFract="0.24817806"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21403031"
                        xFract="0.28553163"
                        y3="1.28310753"
                        yFract="0.28608098"
                        z3="7.56820726"
                        zFract="0.34830633"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51189223"
                        xFract="0.2852486"
                        y3="3.54487976"
                        yFract="0.79036453"
                        z3="7.72543397"
                        zFract="0.3481971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81978168"
                        xFract="0.78927128"
                        y3="1.28335806"
                        yFract="0.28613684"
                        z3="7.72729761"
                        zFract="0.34828803"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10496574"
                        xFract="0.78764419"
                        y3="3.53516347"
                        yFract="0.78819819"
                        z3="7.79073522"
                        zFract="0.34380991"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.38287927"
                        xFract="0.43511948"
                        y3="1.97087175"
                        yFract="0.43942453"
                        z3="9.93524754"
                        zFract="0.45538994"/>
                  <atom elementType="I"
                        id="a18"
                        x3="6.18287924"
                        xFract="0.77652885"
                        y3="3.77087173"
                        yFract="0.84075158"
                        z3="10.53524749"
                        zFract="0.47259406"/>
               </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 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 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 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16I2">
                  <atomArray count="16 2" elementType="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="1.0586857"
                        xFract="0.13638469"
                        y3="0.61488075"
                        yFract="0.13709349"
                        z3="5.41249069"
                        zFract="0.25111495"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35737942"
                        xFract="0.13858635"
                        y3="2.85572887"
                        yFract="0.63671181"
                        z3="5.50899968"
                        zFract="0.24817545"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6492925"
                        xFract="0.63636248"
                        y3="0.62264037"
                        yFract="0.13882357"
                        z3="5.5079591"
                        zFract="0.24812806"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93184952"
                        xFract="0.63631051"
                        y3="2.85569048"
                        yFract="0.63670325"
                        z3="5.6666089"
                        zFract="0.24817806"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21403031"
                        xFract="0.28553163"
                        y3="1.28310753"
                        yFract="0.28608098"
                        z3="7.56820726"
                        zFract="0.34830633"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51189223"
                        xFract="0.2852486"
                        y3="3.54487976"
                        yFract="0.79036453"
                        z3="7.72543397"
                        zFract="0.3481971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81978168"
                        xFract="0.78927128"
                        y3="1.28335806"
                        yFract="0.28613684"
                        z3="7.72729761"
                        zFract="0.34828803"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10496574"
                        xFract="0.78764419"
                        y3="3.53516347"
                        yFract="0.78819819"
                        z3="7.79073522"
                        zFract="0.34380991"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.38287927"
                        xFract="0.43511948"
                        y3="1.97087175"
                        yFract="0.43942453"
                        z3="9.93524754"
                        zFract="0.45538994"/>
                  <atom elementType="I"
                        id="a18"
                        x3="6.18287927"
                        xFract="0.77652885"
                        y3="3.77087175"
                        yFract="0.84075159"
                        z3="10.53524753"
                        zFract="0.47259406"/>
               </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 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 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 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16I2">
                  <atomArray count="16 2" elementType="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">190.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 2</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">-14.0371 -11.6677 -9.1847 -7.9743 -6.4951 -5.6488 -5.3553 -5.3189 -5.3163 -5.2165 -5.2100 -5.1834 -5.0572 -4.9609 -4.9442 -4.8119 -4.8027 -4.7968 -4.7466 -4.7155 -4.7129 -4.5680 -4.4273 -4.4200 -4.2641 -4.0232 -3.9611 -3.8002 -3.7703 -3.7272 -3.6891 -3.6770 -3.6677 -3.6481 -3.6151 -3.5969 -3.5961 -3.5501 -3.5484 -3.5263 -3.5246 -3.5165 -3.4594 -3.4580 -3.3393 -3.3200 -3.3198 -3.2705 -3.1763 -3.1735 -3.1195 -3.1031 -3.0928 -3.0578 -2.9910 -2.9077 -2.8650 -2.8567 -2.7725 -2.7717 -2.6825 -2.6500 -2.6441 -2.5568 -2.5271 -2.5202 -2.4206 -2.4067 -2.3947 -2.3892 -2.3861 -2.3703 -2.3461 -2.3399 -2.3369 -2.3236 -2.3200 -2.3083 -2.2907 -2.2689 -2.2630 -2.2453 -2.2193 -2.2058 -2.2036 -2.1079 -2.1053 -2.1006 -1.4252 -1.2343 -1.0320 -0.9397 -0.7415 -0.7043 -0.5816 -0.1116 0.1357 0.1626 0.4225 0.6741 0.7064 0.9181 0.9837 1.0039 1.8879 3.3882 3.4256 3.4929 3.7109 4.1006 4.1277 4.2010 4.3730 5.0389 5.1085 5.2127 5.4884 5.9415 6.2984 6.4367 6.5668 6.7237 7.0488 7.1929 7.7600 7.7746 8.1068 8.3420 8.4433 8.5073 9.1432 9.1868 9.3759 9.6730 9.8932 10.2125 10.3455 10.4589 10.4977 10.6974 10.7398 11.1785 11.2214 11.3636 11.4458 11.5685 11.9035 12.1713 12.2468 12.4875 12.7266 12.7439 12.7915 12.7972 12.8418 13.0000 13.2665 13.3860 13.5752 13.8489 13.9151 14.0461 14.1311 14.2463 14.3117 14.3975 14.8752 15.0169 15.1017 15.3630 15.7419 15.7605 16.0288 16.1793 16.2725 16.3272 16.4562 16.5874 16.7396 17.0346 17.0675 17.2868 17.3348 17.4647 17.5175 17.6828 17.7095 17.8504 17.9150 18.1970 18.2301 18.3715 18.4920 18.6442 18.6958 18.7349 18.8402 18.8693 18.9787 19.0833 19.2796 19.3335 19.3752 19.4907 19.7942 19.8494 19.9340 19.9895 20.1315 20.2027 20.2397 20.4755 20.7458 20.7917 20.8830 21.0201 21.2002 21.2189 21.3135 21.3682 21.5096 21.5686 21.6084 21.6545 -14.0252 -11.6624 -9.0285 -7.8296 -6.3743 -5.5593 -5.4470 -5.2964 -5.2764 -5.2468 -5.1672 -5.1452 -5.0777 -4.9306 -4.9113 -4.7742 -4.7629 -4.7567 -4.7265 -4.6469 -4.6376 -4.5263 -4.3918 -4.3844 -4.2545 -4.0568 -4.0027 -3.8474 -3.8021 -3.7670 -3.7334 -3.6770 -3.6511 -3.6446 -3.6372 -3.6210 -3.5463 -3.5438 -3.5190 -3.5146 -3.5100 -3.4861 -3.4784 -3.4191 -3.4142 -3.3829 -3.3193 -3.2867 -3.2708 -3.2584 -3.2200 -3.1732 -3.1020 -3.0622 -3.0117 -2.9987 -2.8980 -2.8893 -2.7644 -2.7402 -2.7148 -2.6883 -2.6655 -2.6522 -2.5959 -2.5699 -2.5418 -2.5248 -2.5113 -2.4764 -2.4302 -2.4210 -2.4118 -2.3944 -2.3774 -2.3717 -2.3473 -2.3380 -2.3297 -2.3178 -2.3009 -2.2821 -2.2618 -2.2582 -2.2169 -2.1902 -2.1655 -2.1628 -1.6379 -1.2569 -1.1789 -1.1121 -0.9706 -0.8610 -0.7560 -0.5531 -0.1364 -0.0542 0.3555 0.6727 0.9598 1.4696 1.6462 1.8600 2.3296 3.5320 3.5855 3.7324 3.9367 4.2246 4.3760 4.4902 4.6835 5.0954 5.1924 5.3703 5.6475 6.1113 6.4942 6.5937 6.7480 6.8864 7.2235 7.3249 7.6797 7.9691 8.1312 8.3593 8.4800 8.6736 9.0897 9.2929 9.4318 9.5718 9.7926 10.0982 10.1960 10.3414 10.3596 10.7118 11.0072 11.1202 11.3275 11.4306 11.4615 11.6036 11.7487 11.8733 12.0012 12.3243 12.4036 12.6307 12.6977 12.7877 12.9192 12.9826 13.0512 13.3460 13.4615 13.7349 13.8037 13.8563 14.0491 14.1879 14.3261 14.4058 14.7082 14.8410 14.9165 15.0955 15.2880 15.4095 15.5039 15.8714 16.0312 16.1503 16.2825 16.4624 16.6388 16.7286 16.8495 17.1057 17.2028 17.3670 17.7011 17.7569 17.8684 17.8826 18.0285 18.1276 18.1922 18.3219 18.4905 18.6553 18.7397 18.8779 18.9750 19.1335 19.2451 19.3354 19.4504 19.5309 19.5658 19.6543 19.7265 19.8202 19.9469 20.0838 20.1651 20.1811 20.3148 20.4176 20.4682 20.5414 20.6801 20.7538 20.8329 20.9501 21.0812 21.2434 21.3035 21.3676 21.4935 21.5961 -14.0250 -11.6628 -9.0285 -7.8296 -6.3744 -5.5590 -5.4454 -5.2976 -5.2768 -5.2481 -5.1677 -5.1439 -5.0768 -4.9312 -4.9120 -4.7738 -4.7627 -4.7566 -4.7260 -4.6473 -4.6377 -4.5262 -4.3917 -4.3845 -4.2549 -4.0569 -4.0040 -3.8478 -3.7973 -3.7706 -3.7340 -3.6766 -3.6516 -3.6443 -3.6371 -3.6228 -3.5462 -3.5438 -3.5186 -3.5142 -3.5101 -3.4852 -3.4780 -3.4195 -3.4137 -3.3829 -3.3194 -3.2857 -3.2708 -3.2594 -3.2207 -3.1731 -3.1027 -3.0630 -3.0114 -2.9978 -2.8982 -2.8895 -2.7634 -2.7409 -2.7148 -2.6889 -2.6652 -2.6517 -2.5961 -2.5703 -2.5425 -2.5253 -2.5115 -2.4736 -2.4301 -2.4209 -2.4117 -2.3947 -2.3778 -2.3723 -2.3481 -2.3382 -2.3307 -2.3174 -2.3008 -2.2816 -2.2613 -2.2564 -2.2171 -2.1887 -2.1664 -2.1630 -1.6372 -1.2507 -1.1839 -1.1114 -0.9715 -0.8641 -0.7575 -0.5529 -0.1331 -0.0527 0.3530 0.6740 0.9633 1.4733 1.6522 1.8549 2.3248 3.5280 3.5790 3.7393 3.9385 4.2233 4.3721 4.4944 4.6849 5.0972 5.1851 5.3801 5.6454 6.1019 6.4906 6.5956 6.7409 6.8983 7.2311 7.3184 7.6740 7.9618 8.1396 8.3630 8.4867 8.6705 9.1022 9.2884 9.4271 9.5710 9.7692 10.0987 10.2130 10.3435 10.3720 10.6981 11.0009 11.1163 11.3294 11.4358 11.4702 11.6105 11.7254 11.8627 12.0211 12.3214 12.4096 12.6253 12.7123 12.7760 12.9172 12.9847 13.0430 13.3390 13.4583 13.7479 13.8137 13.8597 14.0248 14.1936 14.3412 14.4091 14.6995 14.8133 14.9390 15.1051 15.2673 15.3882 15.5166 15.8781 16.0161 16.1504 16.2945 16.4729 16.6361 16.7107 16.8553 17.1176 17.2256 17.3882 17.6832 17.7643 17.8609 17.8946 18.0210 18.1297 18.1894 18.3219 18.4868 18.6512 18.7438 18.8773 18.9776 19.1363 19.2449 19.3603 19.4434 19.5172 19.5730 19.6522 19.7165 19.8328 19.9518 20.0809 20.1680 20.1838 20.3106 20.4052 20.4649 20.5336 20.6777 20.7556 20.8345 20.9510 21.0806 21.2392 21.3022 21.3702 21.4693 21.5953 -13.9983 -11.6509 -8.5680 -7.4093 -6.0673 -5.9825 -5.4994 -5.2875 -5.1687 -5.1625 -5.0811 -5.0330 -5.0074 -4.8405 -4.7954 -4.6903 -4.6607 -4.6361 -4.6219 -4.5023 -4.4864 -4.3955 -4.3147 -4.2799 -4.2281 -4.1182 -4.0872 -3.9524 -3.9064 -3.8726 -3.8177 -3.7856 -3.7538 -3.6752 -3.6651 -3.6345 -3.5989 -3.5651 -3.5514 -3.5319 -3.5120 -3.4920 -3.4738 -3.4473 -3.4379 -3.4082 -3.3916 -3.3685 -3.3586 -3.3366 -3.2655 -3.2165 -3.1501 -3.0949 -3.0855 -3.0683 -3.0294 -2.9750 -2.9560 -2.9278 -2.9122 -2.8670 -2.8442 -2.8198 -2.7543 -2.7361 -2.7211 -2.6964 -2.6385 -2.6095 -2.5706 -2.5647 -2.5518 -2.5374 -2.5300 -2.5074 -2.5002 -2.4418 -2.4405 -2.3808 -2.3669 -2.3364 -2.3273 -2.3196 -2.2950 -2.2777 -2.2372 -2.2224 -2.1105 -1.9019 -1.3080 -1.2267 -0.9450 -0.8553 -0.7954 -0.4600 -0.3642 -0.1414 0.1504 0.9855 1.2907 1.6422 2.2947 2.8023 2.9288 3.9997 4.1036 4.2124 4.4760 4.7643 4.8072 5.0071 5.3819 5.6149 5.7662 5.8383 6.3641 6.5733 6.7450 6.9764 7.1294 7.3264 7.4343 7.7236 7.8149 8.1688 8.3919 8.5448 8.7278 8.9277 9.1053 9.1843 9.2274 9.5003 9.5936 9.6537 9.7910 10.0143 10.1807 10.3648 10.4340 10.5427 10.7930 10.9581 11.0609 11.4341 11.6055 11.7622 11.9224 12.0981 12.2875 12.4397 12.5645 12.7205 12.8636 12.9649 13.1866 13.2866 13.4799 13.6492 13.6634 13.7248 14.0359 14.2122 14.3745 14.5275 14.5685 14.7812 14.8519 14.9722 15.1621 15.2755 15.4401 15.5245 15.6862 15.7954 15.9289 16.1159 16.1976 16.2670 16.5806 16.7351 16.9130 17.0677 17.1772 17.3534 17.4150 17.5074 17.6209 17.7173 17.7828 17.9077 18.0690 18.2847 18.4409 18.5243 18.6933 18.8510 18.9754 19.0192 19.1844 19.2584 19.3497 19.4254 19.5728 19.6594 19.7315 19.8733 20.0806 20.1003 20.2764 20.3347 20.4673 20.5122 20.6948 20.7878 20.8405 20.9598 21.0808 21.1218 21.2868 21.3380 21.5138 21.5465 -13.9976 -11.6521 -8.5680 -7.4094 -6.0666 -5.9827 -5.5002 -5.2887 -5.1693 -5.1628 -5.0789 -5.0327 -5.0070 -4.8412 -4.7957 -4.6894 -4.6599 -4.6357 -4.6219 -4.5026 -4.4876 -4.3947 -4.3148 -4.2798 -4.2291 -4.1192 -4.0881 -3.9526 -3.9085 -3.8692 -3.8167 -3.7868 -3.7548 -3.6766 -3.6685 -3.6349 -3.5991 -3.5667 -3.5514 -3.5329 -3.5118 -3.4906 -3.4717 -3.4470 -3.4372 -3.4070 -3.3913 -3.3670 -3.3603 -3.3367 -3.2660 -3.2192 -3.1502 -3.0946 -3.0862 -3.0680 -3.0301 -2.9763 -2.9532 -2.9267 -2.9132 -2.8669 -2.8426 -2.8202 -2.7524 -2.7360 -2.7211 -2.6958 -2.6399 -2.6105 -2.5711 -2.5647 -2.5511 -2.5369 -2.5303 -2.5069 -2.5007 -2.4415 -2.4404 -2.3812 -2.3673 -2.3375 -2.3278 -2.3198 -2.2946 -2.2781 -2.2364 -2.2207 -2.1126 -1.9044 -1.3054 -1.2168 -0.9464 -0.8558 -0.7970 -0.4550 -0.3636 -0.1407 0.1522 0.9850 1.2921 1.6447 2.2932 2.8069 2.9302 3.9980 4.0979 4.2138 4.4691 4.7590 4.8066 5.0137 5.3925 5.6118 5.7624 5.8297 6.3633 6.5633 6.7467 6.9808 7.1241 7.3281 7.4429 7.7296 7.8085 8.1610 8.3950 8.5466 8.7442 8.9341 9.0903 9.1815 9.2238 9.5011 9.5958 9.6400 9.7872 10.0219 10.1865 10.3578 10.4401 10.5368 10.8055 10.9601 11.0548 11.4357 11.6017 11.7601 11.9234 12.0837 12.2755 12.4318 12.5558 12.7148 12.8583 12.9978 13.1913 13.2898 13.4830 13.6506 13.6578 13.7207 14.0377 14.2229 14.3811 14.5114 14.5592 14.7771 14.8371 14.9743 15.1761 15.2775 15.4454 15.5202 15.6857 15.8067 15.9189 16.1047 16.2005 16.2909 16.5883 16.7316 16.8944 17.0791 17.2041 17.3549 17.4122 17.5113 17.6283 17.7180 17.7773 17.9196 18.0687 18.2832 18.4587 18.5237 18.6856 18.8587 18.9831 19.0092 19.1790 19.2582 19.3539 19.4302 19.5747 19.6607 19.7447 19.8703 20.0739 20.0999 20.2803 20.3194 20.4499 20.5186 20.6847 20.7823 20.8476 20.9939 21.0689 21.1318 21.2789 21.3196 21.4975 21.5522 -13.9764 -11.6419 -7.8351 -6.9133 -6.7680 -6.0562 -5.6139 -5.2009 -5.0609 -5.0504 -4.8950 -4.8746 -4.8388 -4.7365 -4.6813 -4.6364 -4.5881 -4.4979 -4.4474 -4.4054 -4.3764 -4.3220 -4.2628 -4.1710 -4.1520 -4.1264 -4.1133 -4.0516 -4.0337 -3.9575 -3.9367 -3.9136 -3.8815 -3.8206 -3.8078 -3.7522 -3.7207 -3.7067 -3.6429 -3.5793 -3.5199 -3.5088 -3.4739 -3.4694 -3.4082 -3.4008 -3.3775 -3.3687 -3.3568 -3.3409 -3.2969 -3.2898 -3.2652 -3.2132 -3.1995 -3.1830 -3.1489 -3.0919 -3.0836 -3.0729 -3.0191 -3.0037 -2.9912 -2.9057 -2.8936 -2.8547 -2.8370 -2.8182 -2.7788 -2.7606 -2.7526 -2.7350 -2.7144 -2.6805 -2.6566 -2.6216 -2.5795 -2.5490 -2.5251 -2.4999 -2.4586 -2.3701 -2.3314 -2.3237 -2.3061 -2.3014 -2.2389 -2.2277 -2.1828 -1.7435 -1.4721 -1.2605 -1.1061 -0.8962 -0.8346 -0.5647 -0.1885 -0.1034 0.4610 0.9854 1.3940 1.4720 2.4649 3.1235 3.5689 3.9961 4.8518 5.0933 5.1209 5.2836 5.5332 5.7774 5.9128 6.0370 6.1903 6.3984 6.6556 6.9233 6.9472 7.0708 7.1692 7.7042 7.7981 7.8413 7.9731 8.0062 8.3227 8.3780 8.6154 8.7410 9.0687 9.1010 9.2552 9.3369 9.5268 9.6351 9.6740 9.9405 10.0773 10.2545 10.4483 10.6082 10.7558 10.8884 11.0869 11.3126 11.3733 11.5372 11.6052 11.7792 11.8734 12.0357 12.3220 12.5220 12.5456 12.6297 12.7796 12.9630 13.1374 13.2979 13.4081 13.6473 14.0340 14.2635 14.3688 14.4736 14.6514 14.7775 14.8450 14.9464 15.1273 15.2140 15.4793 15.5552 15.7662 15.8396 15.9237 16.1074 16.2210 16.2637 16.4179 16.5628 16.7562 16.8249 16.9064 17.0443 17.1872 17.3855 17.4751 17.6083 17.6914 17.8015 17.8692 18.0323 18.1789 18.3045 18.4532 18.5524 18.6904 18.8289 18.9140 18.9957 19.1176 19.1839 19.2593 19.3932 19.4954 19.5922 19.6749 19.8546 19.9147 19.9933 20.0676 20.1461 20.2518 20.5041 20.5405 20.5983 20.8374 21.0241 21.1160 21.2130 21.2979 21.3815 -13.9752 -11.6438 -7.8350 -6.9129 -6.7683 -6.0567 -5.6156 -5.2001 -5.0613 -5.0501 -4.8942 -4.8726 -4.8382 -4.7355 -4.6820 -4.6363 -4.5870 -4.4980 -4.4468 -4.4064 -4.3766 -4.3215 -4.2626 -4.1707 -4.1525 -4.1276 -4.1152 -4.0515 -4.0358 -3.9583 -3.9370 -3.9147 -3.8823 -3.8217 -3.8094 -3.7529 -3.7207 -3.7083 -3.6437 -3.5803 -3.5203 -3.5093 -3.4753 -3.4668 -3.4058 -3.4023 -3.3761 -3.3683 -3.3577 -3.3434 -3.2976 -3.2893 -3.2650 -3.2125 -3.1972 -3.1813 -3.1514 -3.0928 -3.0840 -3.0736 -3.0175 -3.0037 -2.9900 -2.9066 -2.8935 -2.8544 -2.8366 -2.8185 -2.7786 -2.7610 -2.7532 -2.7346 -2.7136 -2.6802 -2.6563 -2.6209 -2.5795 -2.5510 -2.5243 -2.5000 -2.4591 -2.3688 -2.3324 -2.3243 -2.3070 -2.3017 -2.2377 -2.2260 -2.1839 -1.7455 -1.4727 -1.2523 -1.0972 -0.8957 -0.8344 -0.5616 -0.1856 -0.1052 0.4640 0.9843 1.3948 1.4743 2.4656 3.1243 3.5697 3.9995 4.8471 5.0918 5.1192 5.2778 5.5271 5.7827 5.9147 6.0330 6.1903 6.4016 6.6491 6.9226 6.9473 7.0615 7.1632 7.7173 7.7968 7.8417 7.9692 8.0099 8.3347 8.3766 8.6269 8.7348 9.0611 9.0901 9.2541 9.3299 9.5178 9.6318 9.6803 9.9388 10.0873 10.2501 10.4526 10.5910 10.7628 10.8811 11.0844 11.2972 11.3770 11.5481 11.6137 11.7692 11.8654 12.0195 12.3280 12.5306 12.5471 12.6328 12.7810 12.9594 13.1527 13.3092 13.4107 13.6356 14.0375 14.2503 14.3731 14.4689 14.6457 14.7701 14.8513 14.9444 15.1433 15.2040 15.4882 15.5556 15.7659 15.8344 15.9253 16.1056 16.2112 16.2853 16.4138 16.5643 16.7599 16.8403 16.9186 17.0663 17.2026 17.3761 17.4869 17.6080 17.6893 17.7966 17.8613 18.0309 18.1896 18.3089 18.4613 18.5556 18.6924 18.8273 18.9004 18.9863 19.1152 19.1916 19.2633 19.3900 19.5008 19.5848 19.6869 19.8551 19.9066 19.9991 20.0583 20.1396 20.2430 20.4964 20.5325 20.6081 20.8392 21.0456 21.1172 21.2297 21.2957 21.3601 -14.0233 -11.6654 -9.0285 -7.8301 -6.3761 -5.5614 -5.4448 -5.2997 -5.2751 -5.2468 -5.1626 -5.1479 -5.0829 -4.9401 -4.9007 -4.7752 -4.7631 -4.7533 -4.7274 -4.6465 -4.6372 -4.5300 -4.3958 -4.3842 -4.2585 -4.0665 -3.9907 -3.8351 -3.8108 -3.7620 -3.7328 -3.6770 -3.6503 -3.6448 -3.6360 -3.6279 -3.5461 -3.5443 -3.5202 -3.5114 -3.5100 -3.4913 -3.4764 -3.4169 -3.4141 -3.3832 -3.3210 -3.2895 -3.2719 -3.2491 -3.2122 -3.1926 -3.0939 -3.0755 -3.0028 -2.9989 -2.8963 -2.8925 -2.7647 -2.7380 -2.7162 -2.6902 -2.6668 -2.6499 -2.5962 -2.5805 -2.5498 -2.5219 -2.5030 -2.4672 -2.4289 -2.4238 -2.4098 -2.4086 -2.3755 -2.3743 -2.3463 -2.3348 -2.3315 -2.3124 -2.2891 -2.2725 -2.2644 -2.2295 -2.2261 -2.1941 -2.1637 -2.1525 -1.6854 -1.2549 -1.2143 -1.0467 -1.0333 -0.7693 -0.7633 -0.5449 -0.1380 -0.0824 0.3807 0.6753 0.9373 1.4672 1.6395 1.8715 2.3329 3.5576 3.5780 3.7355 3.9087 4.1973 4.4304 4.4637 4.6759 5.1635 5.2377 5.3128 5.5004 6.1615 6.5688 6.6299 6.7269 7.0173 7.0386 7.2410 7.7499 8.1206 8.1551 8.3593 8.4219 8.5373 9.1008 9.2356 9.6297 9.6553 9.7833 9.9491 10.2437 10.2957 10.3280 10.5085 10.8783 11.1957 11.4038 11.4069 11.5444 11.5629 11.9766 11.9880 12.1507 12.3362 12.3917 12.5287 12.6243 12.6710 12.9149 12.9427 13.0155 13.0824 13.3726 13.5855 13.8745 14.0142 14.1789 14.2160 14.4265 14.4564 14.6801 14.7204 14.9276 14.9584 15.1727 15.5161 15.5533 15.8171 16.1300 16.1699 16.3791 16.5069 16.6744 16.7670 16.8168 17.0934 17.1913 17.2797 17.5840 17.6504 17.8055 17.9155 18.0874 18.2118 18.3226 18.4314 18.5741 18.6707 18.8102 18.8182 19.0542 19.1882 19.2673 19.3580 19.4008 19.5960 19.6066 19.8256 19.8452 19.9746 19.9927 20.0224 20.1082 20.1647 20.2581 20.3909 20.4326 20.4796 20.5761 20.6518 20.7884 20.8499 21.0194 21.1145 21.2263 21.3325 21.4895 21.5955 -14.0027 -11.6589 -8.7200 -7.5474 -6.1540 -5.5978 -5.5767 -5.3801 -5.2704 -5.2400 -5.0964 -5.0443 -5.0098 -4.9060 -4.8135 -4.6948 -4.6908 -4.6761 -4.6401 -4.5403 -4.5255 -4.4497 -4.3432 -4.3113 -4.2401 -4.1165 -4.0417 -3.9401 -3.8510 -3.8365 -3.7944 -3.7730 -3.7210 -3.6501 -3.6079 -3.5938 -3.5847 -3.5582 -3.5233 -3.5173 -3.5071 -3.4768 -3.4750 -3.4552 -3.4328 -3.4310 -3.3881 -3.3732 -3.3404 -3.3161 -3.2680 -3.2312 -3.1786 -3.0714 -3.0488 -3.0218 -2.9543 -2.9441 -2.8948 -2.8867 -2.8601 -2.8148 -2.7616 -2.7269 -2.7234 -2.7053 -2.6854 -2.6538 -2.6447 -2.6119 -2.5398 -2.5228 -2.5045 -2.4915 -2.4814 -2.4566 -2.4314 -2.3918 -2.3740 -2.3641 -2.3582 -2.3472 -2.3404 -2.2769 -2.2602 -2.2554 -2.2242 -2.0773 -1.8379 -1.8060 -1.4255 -1.3869 -1.2381 -1.1069 -0.8626 -0.3527 0.0965 0.2516 0.3666 0.7471 1.1968 1.6809 1.9242 2.3165 2.8628 3.7206 4.0438 4.2744 4.4420 4.4893 4.7092 4.9170 5.1418 5.4509 5.6339 5.7126 5.8448 6.4388 6.6360 6.8788 7.0874 7.2911 7.3697 7.5505 7.9458 8.0791 8.2961 8.4548 8.5528 8.7643 8.9383 9.0181 9.1831 9.4529 9.5774 9.7585 10.0368 10.2421 10.5059 10.5748 10.7401 10.9588 11.1829 11.3484 11.5281 11.6484 11.6718 11.8000 11.8847 11.9105 12.1711 12.3763 12.4447 12.6756 12.7699 12.9440 13.0659 13.1827 13.3540 13.4956 13.7620 13.8661 13.9839 14.2272 14.3624 14.4743 14.5968 14.6540 14.8421 15.1365 15.1672 15.3643 15.4806 15.5605 15.6644 15.9597 16.0676 16.1092 16.3407 16.4957 16.5935 16.7056 16.9133 16.9690 17.1092 17.3807 17.4881 17.5340 17.6531 17.7380 17.8264 18.0869 18.2796 18.3730 18.5182 18.6693 18.7787 18.8533 18.9626 19.2175 19.2430 19.3357 19.4597 19.5491 19.6855 19.7970 19.9031 19.9498 20.1875 20.2775 20.3529 20.4828 20.6898 20.7769 20.8851 20.9265 21.0452 21.1497 21.2364 21.3071 21.4703 21.5614 21.6903 21.7578 -14.0022 -11.6597 -8.7200 -7.5475 -6.1542 -5.5968 -5.5763 -5.3803 -5.2709 -5.2407 -5.0965 -5.0443 -5.0093 -4.9065 -4.8155 -4.6935 -4.6904 -4.6759 -4.6398 -4.5406 -4.5254 -4.4492 -4.3435 -4.3111 -4.2409 -4.1178 -4.0426 -3.9390 -3.8494 -3.8371 -3.7944 -3.7725 -3.7217 -3.6491 -3.6091 -3.5941 -3.5886 -3.5596 -3.5242 -3.5175 -3.5063 -3.4770 -3.4735 -3.4546 -3.4335 -3.4303 -3.3860 -3.3740 -3.3402 -3.3159 -3.2682 -3.2325 -3.1786 -3.0725 -3.0486 -3.0208 -2.9567 -2.9439 -2.8934 -2.8865 -2.8601 -2.8134 -2.7605 -2.7275 -2.7226 -2.7044 -2.6862 -2.6534 -2.6447 -2.6125 -2.5401 -2.5232 -2.5042 -2.4916 -2.4817 -2.4565 -2.4318 -2.3915 -2.3745 -2.3637 -2.3593 -2.3473 -2.3408 -2.2761 -2.2596 -2.2542 -2.2232 -2.0785 -1.8378 -1.8053 -1.4244 -1.3883 -1.2401 -1.1013 -0.8628 -0.3503 0.0918 0.2483 0.3681 0.7519 1.2057 1.6850 1.9255 2.3157 2.8585 3.7103 4.0420 4.2761 4.4370 4.4914 4.7119 4.9202 5.1497 5.4475 5.6222 5.7192 5.8446 6.4406 6.6266 6.8802 7.0932 7.2826 7.3738 7.5417 7.9510 8.0794 8.2829 8.4503 8.5698 8.7821 8.9320 9.0178 9.1910 9.4393 9.5650 9.7491 10.0481 10.2461 10.5089 10.5913 10.7385 10.9523 11.1785 11.3533 11.5299 11.6367 11.6766 11.7975 11.8854 11.9096 12.1438 12.3840 12.4430 12.6726 12.7771 12.9501 13.0778 13.1655 13.3474 13.4905 13.7533 13.8648 13.9976 14.2340 14.3563 14.4778 14.6081 14.6666 14.8350 15.1081 15.1811 15.3877 15.4839 15.5695 15.6535 15.9541 16.0475 16.1172 16.3488 16.4948 16.5934 16.7206 16.9153 16.9704 17.0981 17.3732 17.4964 17.5304 17.6467 17.7454 17.8315 18.0590 18.2954 18.3824 18.5249 18.6669 18.7705 18.8631 18.9756 19.2096 19.2673 19.3203 19.4618 19.5488 19.6752 19.7949 19.9139 19.9422 20.1723 20.2818 20.3635 20.4902 20.6894 20.7850 20.8747 20.9304 21.0371 21.1322 21.2522 21.3083 21.4955 21.5570 21.7002 21.7678 -13.9785 -11.6483 -8.1214 -7.0129 -6.3430 -5.8222 -5.6606 -5.6033 -5.2378 -5.0990 -4.9529 -4.8469 -4.8283 -4.7876 -4.7031 -4.5950 -4.5492 -4.5282 -4.5078 -4.4422 -4.3801 -4.3088 -4.2813 -4.2068 -4.1617 -4.1266 -4.0951 -4.0574 -4.0229 -3.9387 -3.9309 -3.8858 -3.8452 -3.7945 -3.7654 -3.7360 -3.6925 -3.6558 -3.6159 -3.5832 -3.5335 -3.5056 -3.4822 -3.4701 -3.4431 -3.4057 -3.3885 -3.3609 -3.3462 -3.3226 -3.2800 -3.2533 -3.2233 -3.1856 -3.1694 -3.1248 -3.1026 -3.0904 -3.0690 -3.0393 -3.0144 -3.0020 -2.9628 -2.9092 -2.8690 -2.8132 -2.8038 -2.7644 -2.7494 -2.7290 -2.6975 -2.6709 -2.6435 -2.6013 -2.5673 -2.5446 -2.5118 -2.4821 -2.4518 -2.3985 -2.3780 -2.3675 -2.3623 -2.3412 -2.3143 -2.2911 -2.2753 -2.2606 -2.0980 -1.8401 -1.7613 -1.4064 -1.3161 -1.2017 -0.8846 -0.4971 0.0202 0.4044 0.5559 1.2336 1.5607 1.9596 2.3604 2.7878 2.9173 3.9481 4.2164 4.6047 4.8554 5.1025 5.4110 5.5357 5.8018 6.0278 6.3437 6.5400 6.5603 6.6872 6.8907 7.0839 7.1748 7.3670 7.6529 7.8354 7.9319 8.0151 8.1882 8.3586 8.5766 8.7059 8.9463 9.0754 9.2382 9.4210 9.6316 9.8164 9.9263 10.1071 10.2647 10.4615 10.7264 10.8579 10.9669 11.0414 11.1726 11.3264 11.4138 11.7086 11.7833 12.0964 12.3415 12.4056 12.5190 12.5964 12.7306 12.9252 13.0632 13.1179 13.1818 13.4715 13.6095 13.7049 13.8159 13.8990 14.1421 14.3409 14.4487 14.5153 14.6243 14.7267 14.9476 15.0566 15.0893 15.2998 15.4212 15.5318 15.6243 15.8604 15.9911 16.0734 16.1305 16.2990 16.4446 16.7745 16.8082 16.9822 17.0270 17.3480 17.3837 17.5510 17.5808 17.7248 17.8780 17.9652 18.1590 18.3557 18.5163 18.6394 18.7801 18.8049 18.8886 19.0699 19.2361 19.4588 19.5668 19.6468 19.7287 19.8833 20.0047 20.1106 20.2099 20.2932 20.4199 20.5537 20.7115 20.8405 20.9159 21.0887 21.2203 21.2861 21.3568 21.4720 21.5924 21.7558 -13.9776 -11.6497 -8.1213 -7.0130 -6.3424 -5.8234 -5.6607 -5.6039 -5.2374 -5.0987 -4.9513 -4.8472 -4.8293 -4.7870 -4.7041 -4.5935 -4.5480 -4.5279 -4.5077 -4.4430 -4.3808 -4.3067 -4.2825 -4.2064 -4.1619 -4.1285 -4.0961 -4.0571 -4.0242 -3.9386 -3.9298 -3.8856 -3.8463 -3.7942 -3.7670 -3.7366 -3.6940 -3.6559 -3.6176 -3.5853 -3.5328 -3.5082 -3.4823 -3.4695 -3.4423 -3.4068 -3.3876 -3.3613 -3.3456 -3.3225 -3.2804 -3.2531 -3.2238 -3.1851 -3.1684 -3.1247 -3.1039 -3.0904 -3.0692 -3.0388 -3.0146 -3.0018 -2.9615 -2.9099 -2.8683 -2.8128 -2.8039 -2.7628 -2.7485 -2.7291 -2.6972 -2.6717 -2.6438 -2.6006 -2.5677 -2.5448 -2.5113 -2.4830 -2.4516 -2.3993 -2.3778 -2.3682 -2.3627 -2.3409 -2.3146 -2.2914 -2.2742 -2.2587 -2.0992 -1.8419 -1.7618 -1.4059 -1.3096 -1.1961 -0.8861 -0.4937 0.0214 0.4053 0.5562 1.2346 1.5640 1.9600 2.3621 2.7933 2.9178 3.9451 4.2115 4.6012 4.8513 5.1010 5.4229 5.5288 5.8025 6.0210 6.3389 6.5396 6.5610 6.6831 6.8916 7.0762 7.1695 7.3811 7.6610 7.8453 7.9325 8.0239 8.1673 8.3473 8.5700 8.7155 8.9475 9.0813 9.2359 9.4113 9.6290 9.8201 9.9336 10.1002 10.2550 10.4514 10.7259 10.8572 10.9660 11.0482 11.1681 11.3367 11.4047 11.7071 11.7934 12.0864 12.3523 12.4199 12.5006 12.5949 12.7360 12.9280 13.0532 13.1220 13.1832 13.4600 13.6141 13.7013 13.8132 13.8892 14.1533 14.3273 14.4469 14.5310 14.6431 14.7331 14.9394 15.0558 15.0831 15.3059 15.3985 15.5519 15.6306 15.8813 15.9923 16.0748 16.1284 16.3157 16.4422 16.7550 16.8128 16.9691 17.0243 17.3470 17.3892 17.5448 17.5894 17.7366 17.8696 17.9644 18.1716 18.3639 18.5042 18.6519 18.7740 18.8065 18.9098 19.0513 19.2333 19.4797 19.5689 19.6509 19.7242 19.8723 19.9976 20.1085 20.2200 20.2953 20.4014 20.5541 20.6890 20.8470 20.9196 21.1009 21.2168 21.2860 21.3642 21.4819 21.6255 21.7529 -13.9692 -11.6412 -7.2858 -7.2832 -6.3571 -6.2778 -5.7024 -5.4859 -5.1648 -5.1324 -4.8015 -4.7010 -4.6905 -4.6571 -4.6239 -4.5658 -4.5383 -4.4860 -4.3932 -4.3358 -4.3160 -4.2911 -4.2418 -4.2379 -4.2165 -4.1534 -4.1010 -4.0790 -4.0182 -3.9939 -3.9873 -3.9599 -3.9501 -3.8322 -3.8056 -3.7437 -3.7367 -3.7179 -3.6953 -3.6635 -3.5774 -3.5713 -3.5436 -3.5275 -3.5099 -3.4597 -3.4530 -3.4034 -3.3925 -3.3561 -3.3180 -3.3042 -3.2973 -3.2701 -3.2282 -3.2009 -3.1420 -3.0698 -3.0570 -3.0463 -3.0059 -2.9748 -2.9665 -2.9230 -2.8941 -2.8591 -2.8305 -2.8187 -2.7936 -2.7845 -2.7495 -2.6920 -2.6813 -2.6607 -2.6286 -2.6027 -2.5817 -2.5623 -2.5261 -2.4795 -2.4541 -2.3900 -2.3668 -2.3595 -2.3472 -2.3244 -2.2793 -2.2738 -2.1779 -1.7476 -1.6333 -1.5159 -1.3555 -1.2405 -1.0655 -0.4918 0.1289 0.4767 0.6722 1.0595 1.4591 2.2965 2.7364 2.7776 3.5851 4.2791 4.4880 4.8671 5.0446 5.2839 5.4436 5.6341 5.7316 5.8309 6.0823 6.3338 6.6548 6.7976 7.1905 7.3227 7.4132 7.5500 7.8026 7.8692 8.1044 8.2892 8.4303 8.5743 8.7521 8.8480 9.0588 9.2964 9.4856 9.6149 9.7263 9.9087 10.0167 10.1548 10.3135 10.4812 10.6463 10.8353 10.8586 10.9348 11.0417 11.1556 11.3432 11.5085 11.6312 11.7210 11.8669 12.0524 12.2350 12.5696 12.6293 12.8376 12.9169 13.0596 13.2747 13.4031 13.5876 13.6940 13.7181 13.8801 13.9548 14.0650 14.2068 14.4757 14.6466 14.7759 14.8874 14.9469 15.0176 15.1137 15.3035 15.4223 15.4688 15.5815 15.7530 16.1153 16.1977 16.3096 16.3975 16.6530 16.7121 16.8982 16.9503 17.0147 17.1519 17.3714 17.4344 17.6033 17.7542 17.9957 18.0833 18.2280 18.4201 18.5438 18.6803 18.7870 18.9298 18.9701 19.1092 19.2857 19.4593 19.6172 19.6979 19.7879 19.9972 20.1319 20.3135 20.3797 20.4985 20.5790 20.6117 20.7134 20.7570 20.8709 20.9841 21.0676 21.2086 21.3845 21.4404 21.5934 -13.9682 -11.6427 -7.2858 -7.2828 -6.3567 -6.2788 -5.7032 -5.4872 -5.1637 -5.1308 -4.8010 -4.7011 -4.6893 -4.6560 -4.6219 -4.5667 -4.5391 -4.4872 -4.3910 -4.3364 -4.3163 -4.2898 -4.2426 -4.2389 -4.2165 -4.1549 -4.1017 -4.0804 -4.0199 -3.9941 -3.9881 -3.9607 -3.9505 -3.8319 -3.8065 -3.7453 -3.7378 -3.7174 -3.6968 -3.6636 -3.5778 -3.5699 -3.5435 -3.5277 -3.5103 -3.4604 -3.4554 -3.4040 -3.3915 -3.3561 -3.3178 -3.3043 -3.2974 -3.2697 -3.2246 -3.2021 -3.1402 -3.0705 -3.0577 -3.0460 -3.0053 -2.9749 -2.9664 -2.9236 -2.8947 -2.8596 -2.8297 -2.8178 -2.7941 -2.7843 -2.7494 -2.6916 -2.6816 -2.6603 -2.6282 -2.6028 -2.5815 -2.5625 -2.5259 -2.4805 -2.4546 -2.3894 -2.3674 -2.3597 -2.3471 -2.3250 -2.2780 -2.2718 -2.1801 -1.7474 -1.6306 -1.5173 -1.3576 -1.2392 -1.0530 -0.4893 0.1272 0.4765 0.6771 1.0588 1.4600 2.2958 2.7400 2.7793 3.5817 4.2827 4.4868 4.8701 5.0397 5.2857 5.4392 5.6263 5.7263 5.8417 6.0859 6.3302 6.6405 6.8022 7.1832 7.3200 7.4074 7.5516 7.8067 7.8684 8.1139 8.3032 8.4309 8.5643 8.7568 8.8387 9.0597 9.3175 9.4783 9.6031 9.7125 9.9088 10.0079 10.1569 10.3112 10.5024 10.6348 10.8304 10.8557 10.9343 11.0338 11.1452 11.3524 11.4962 11.6352 11.7091 11.8724 12.0616 12.2315 12.5681 12.6408 12.8330 12.9264 13.0629 13.2766 13.4025 13.5911 13.6786 13.7124 13.8830 13.9587 14.0691 14.2092 14.4813 14.6501 14.7691 14.8830 14.9397 15.0121 15.1244 15.3120 15.4352 15.4721 15.6131 15.7379 16.1203 16.1829 16.3105 16.4206 16.6505 16.7011 16.9023 16.9284 17.0317 17.1728 17.3571 17.4408 17.5947 17.7467 17.9833 18.0854 18.2484 18.4325 18.5304 18.6832 18.7705 18.9217 18.9541 19.1146 19.3083 19.4648 19.6173 19.7102 19.8001 19.9949 20.1282 20.3057 20.3931 20.5031 20.5723 20.6161 20.7189 20.7511 20.8630 20.9758 21.0751 21.1982 21.3797 21.4571 21.5874 -13.9818 -11.6431 -8.1212 -7.0117 -6.3432 -5.8169 -5.6596 -5.6019 -5.2376 -5.0966 -4.9521 -4.8450 -4.8300 -4.7873 -4.6940 -4.5943 -4.5559 -4.5284 -4.5093 -4.4134 -4.3909 -4.2997 -4.2884 -4.2160 -4.1595 -4.1303 -4.0894 -4.0739 -4.0232 -3.9433 -3.9250 -3.8856 -3.8435 -3.7887 -3.7689 -3.7353 -3.7014 -3.6564 -3.6213 -3.5834 -3.5327 -3.5094 -3.4862 -3.4617 -3.4565 -3.4111 -3.3850 -3.3626 -3.3395 -3.3235 -3.2850 -3.2524 -3.2222 -3.1824 -3.1634 -3.1230 -3.1068 -3.0832 -3.0655 -3.0377 -3.0193 -2.9930 -2.9807 -2.9053 -2.8562 -2.8162 -2.8029 -2.7657 -2.7508 -2.7225 -2.7012 -2.6716 -2.6368 -2.6156 -2.5591 -2.5479 -2.5204 -2.4816 -2.4465 -2.4057 -2.3756 -2.3672 -2.3582 -2.3437 -2.3149 -2.2874 -2.2747 -2.2616 -2.1094 -1.8169 -1.7277 -1.4285 -1.3586 -1.1938 -0.9054 -0.4561 -0.0293 0.3924 0.5636 1.2421 1.5538 1.9611 2.3549 2.7961 2.9323 3.9471 4.1908 4.6074 4.9283 5.0801 5.3215 5.6819 5.7791 6.0048 6.2368 6.3897 6.5967 6.7307 6.9988 7.1111 7.2655 7.3627 7.6306 7.7609 7.8384 8.0343 8.1825 8.2875 8.4335 8.7839 8.9277 9.1856 9.3853 9.5980 9.6886 9.8423 10.0448 10.0675 10.3245 10.4566 10.6082 10.7080 10.8826 11.0163 11.0916 11.3819 11.5328 11.7180 11.8336 11.9991 12.2832 12.4010 12.5173 12.6526 12.8865 12.9810 13.0669 13.1108 13.2710 13.4730 13.5199 13.7204 13.8438 13.9760 14.0182 14.1783 14.3805 14.4974 14.6281 14.8104 14.8516 14.9746 15.1435 15.2430 15.3566 15.5050 15.6978 15.8891 16.0248 16.1375 16.2675 16.3588 16.4474 16.6721 16.7556 16.9613 17.1271 17.1745 17.3892 17.5312 17.6231 17.8350 17.9133 18.0440 18.1675 18.3479 18.4119 18.5587 18.6100 18.7777 18.9804 19.1617 19.2763 19.4028 19.4807 19.5198 19.7193 19.8041 19.9733 20.0644 20.2013 20.3502 20.4386 20.4970 20.7220 20.8657 21.0520 21.1566 21.1909 21.3685 21.4065 21.4918 21.5651 21.6747 -13.9813 -11.6439 -8.1212 -7.0118 -6.3425 -5.8180 -5.6597 -5.6029 -5.2370 -5.0956 -4.9505 -4.8468 -4.8295 -4.7871 -4.6936 -4.5943 -4.5550 -4.5285 -4.5092 -4.4145 -4.3912 -4.2988 -4.2882 -4.2163 -4.1595 -4.1311 -4.0906 -4.0739 -4.0247 -3.9421 -3.9256 -3.8850 -3.8443 -3.7891 -3.7699 -3.7371 -3.7022 -3.6565 -3.6202 -3.5852 -3.5324 -3.5090 -3.4867 -3.4593 -3.4556 -3.4108 -3.3856 -3.3620 -3.3416 -3.3233 -3.2848 -3.2523 -3.2230 -3.1814 -3.1627 -3.1227 -3.1066 -3.0827 -3.0661 -3.0385 -3.0196 -2.9930 -2.9805 -2.9053 -2.8569 -2.8159 -2.8032 -2.7660 -2.7504 -2.7228 -2.7004 -2.6716 -2.6373 -2.6147 -2.5589 -2.5481 -2.5205 -2.4819 -2.4468 -2.4057 -2.3759 -2.3675 -2.3582 -2.3438 -2.3155 -2.2876 -2.2737 -2.2609 -2.1108 -1.8161 -1.7291 -1.4286 -1.3553 -1.1890 -0.9064 -0.4502 -0.0318 0.3932 0.5643 1.2416 1.5569 1.9574 2.3555 2.7981 2.9332 3.9478 4.1899 4.6039 4.9293 5.0823 5.3226 5.6705 5.7888 6.0080 6.2285 6.3786 6.5947 6.7386 6.9941 7.1126 7.2669 7.3637 7.6292 7.7638 7.8338 8.0395 8.1805 8.2936 8.4317 8.7808 8.9257 9.1913 9.3816 9.6002 9.6910 9.8383 10.0490 10.0782 10.3193 10.4477 10.6025 10.7088 10.8821 11.0198 11.0796 11.3810 11.5205 11.7185 11.8443 12.0013 12.2825 12.3937 12.5107 12.6528 12.8949 12.9843 13.0719 13.1116 13.2662 13.4669 13.5072 13.7315 13.8677 13.9592 14.0048 14.1831 14.3926 14.4993 14.6248 14.7959 14.8481 14.9740 15.1534 15.2565 15.3589 15.5043 15.6993 15.9086 16.0234 16.1426 16.2673 16.3619 16.4531 16.6757 16.7496 16.9555 17.1167 17.1734 17.3637 17.5475 17.6230 17.8328 17.9122 18.0551 18.1748 18.3552 18.4211 18.5526 18.6057 18.7677 18.9807 19.1602 19.2730 19.4054 19.4977 19.5289 19.7117 19.7976 19.9819 20.0625 20.2072 20.3519 20.4361 20.4995 20.7160 20.8710 21.0493 21.1475 21.1905 21.3678 21.4084 21.4998 21.5586 21.6597 -14.0067 -11.6527 -8.7199 -7.5464 -6.1489 -5.5957 -5.5773 -5.3777 -5.2670 -5.2455 -5.0872 -5.0440 -5.0110 -4.9137 -4.8007 -4.6994 -4.6907 -4.6738 -4.6482 -4.5333 -4.5272 -4.4440 -4.3243 -4.3158 -4.2345 -4.1067 -4.0719 -3.9497 -3.8411 -3.8362 -3.7952 -3.7763 -3.7215 -3.6480 -3.6095 -3.5954 -3.5865 -3.5630 -3.5285 -3.5136 -3.5029 -3.4772 -3.4691 -3.4543 -3.4331 -3.4248 -3.4053 -3.3795 -3.3416 -3.3023 -3.2777 -3.2185 -3.1784 -3.0787 -3.0451 -3.0265 -2.9591 -2.9415 -2.8938 -2.8845 -2.8542 -2.8111 -2.7751 -2.7228 -2.7182 -2.7116 -2.6867 -2.6538 -2.6412 -2.6125 -2.5298 -2.5183 -2.5038 -2.4907 -2.4903 -2.4613 -2.4370 -2.3893 -2.3707 -2.3669 -2.3572 -2.3557 -2.3451 -2.3038 -2.2589 -2.2571 -2.2292 -2.0504 -1.8248 -1.7827 -1.4249 -1.3717 -1.2097 -1.1857 -0.8716 -0.3785 0.0857 0.2538 0.3331 0.7706 1.2219 1.6836 1.9209 2.3291 2.8513 3.6903 4.0597 4.2789 4.4343 4.5101 4.7014 4.9253 5.2146 5.4376 5.5401 5.7645 5.7815 6.5460 6.6641 6.8471 6.9674 7.2546 7.3974 7.5555 7.9314 7.9945 8.3813 8.4700 8.6354 8.8076 8.9799 9.0602 9.1435 9.4028 9.4987 9.7335 10.2067 10.2646 10.4425 10.5488 10.8633 10.8897 11.1659 11.2693 11.3719 11.6648 11.6972 11.8378 11.8733 12.0448 12.2517 12.3287 12.6570 12.7652 12.8366 12.9800 13.0207 13.2120 13.3794 13.5508 13.7031 13.7733 13.9809 14.1398 14.3664 14.4269 14.6311 14.6886 14.7892 14.9703 15.2614 15.3260 15.4784 15.5681 15.6446 15.7847 15.9070 16.3088 16.3873 16.5150 16.6055 16.6845 16.9910 17.0599 17.1341 17.2328 17.3219 17.5168 17.6780 17.7207 17.9627 18.0845 18.2413 18.2637 18.5920 18.7421 18.8715 18.8975 18.9942 19.0369 19.1787 19.3647 19.4113 19.5090 19.6820 19.8089 19.8457 19.9495 20.0941 20.2210 20.2663 20.4276 20.5794 20.6800 20.8268 20.8825 21.0121 21.1427 21.2110 21.4316 21.4900 21.5150 21.6954 21.8341 -13.9918 -11.6611 -8.5683 -7.4110 -6.0750 -5.9837 -5.4999 -5.2925 -5.1675 -5.1655 -5.0901 -5.0296 -5.0085 -4.8516 -4.7861 -4.6858 -4.6626 -4.6338 -4.6260 -4.5046 -4.4806 -4.4094 -4.3293 -4.2801 -4.2264 -4.1188 -4.0747 -3.9404 -3.8999 -3.8756 -3.8194 -3.7834 -3.7543 -3.6723 -3.6581 -3.6356 -3.6026 -3.5722 -3.5473 -3.5287 -3.5200 -3.4872 -3.4744 -3.4393 -3.4368 -3.4109 -3.3901 -3.3687 -3.3614 -3.3428 -3.2655 -3.2214 -3.1503 -3.0963 -3.0744 -3.0734 -3.0278 -2.9703 -2.9681 -2.9303 -2.9068 -2.8640 -2.8465 -2.8205 -2.7558 -2.7288 -2.7240 -2.6938 -2.6249 -2.6100 -2.5713 -2.5688 -2.5545 -2.5537 -2.5296 -2.5086 -2.4910 -2.4409 -2.4398 -2.3828 -2.3691 -2.3328 -2.3237 -2.3185 -2.2773 -2.2492 -2.2355 -2.1806 -2.1661 -1.9966 -1.3228 -1.0445 -0.9903 -0.8524 -0.8257 -0.4584 -0.2754 -0.1620 0.1491 0.9696 1.2750 1.6569 2.2864 2.8023 2.9403 3.9737 4.1224 4.2133 4.4606 4.7037 4.8522 5.0263 5.4155 5.5275 5.8159 5.8523 6.1969 6.5586 6.9283 6.9972 7.1307 7.3566 7.5701 7.6029 7.8878 8.3564 8.4117 8.4210 8.6749 8.7595 8.9502 9.1931 9.2082 9.4859 9.5133 9.6871 9.7445 9.9640 10.3247 10.4083 10.4760 10.6409 10.8838 10.9670 11.0095 11.3735 11.4476 11.7975 11.8733 11.9435 12.1301 12.3072 12.4321 12.6843 12.9280 13.1558 13.1894 13.2203 13.6077 13.6624 13.6769 13.7485 14.1919 14.2044 14.3523 14.5596 14.6650 14.7104 14.8155 14.9527 15.1047 15.3129 15.3456 15.6050 15.6861 15.8130 15.8887 15.9136 16.1223 16.3794 16.5701 16.7910 16.9637 16.9862 17.1369 17.3948 17.4965 17.6369 17.7170 17.8336 17.9301 18.1139 18.1995 18.2150 18.5200 18.5500 18.6191 18.8639 18.9975 19.0204 19.2590 19.3355 19.3702 19.4375 19.5517 19.6837 19.8794 19.9372 20.0712 20.1860 20.2107 20.2990 20.4041 20.4856 20.5412 20.6085 20.6902 20.8284 20.9846 21.0532 21.2387 21.2986 21.4603 21.6219 -13.9739 -11.6555 -8.1215 -7.0144 -6.3434 -5.8312 -5.6601 -5.6028 -5.2419 -5.1025 -4.9585 -4.8430 -4.8285 -4.7904 -4.7049 -4.5929 -4.5506 -4.5306 -4.5097 -4.4253 -4.3855 -4.3227 -4.2803 -4.2062 -4.1605 -4.1228 -4.0929 -4.0545 -4.0165 -3.9409 -3.9274 -3.8907 -3.8401 -3.7958 -3.7627 -3.7320 -3.6905 -3.6627 -3.6081 -3.5841 -3.5340 -3.5015 -3.4860 -3.4743 -3.4470 -3.4067 -3.3886 -3.3604 -3.3455 -3.3233 -3.2779 -3.2524 -3.2279 -3.1841 -3.1701 -3.1254 -3.1016 -3.0851 -3.0700 -3.0366 -3.0197 -2.9988 -2.9665 -2.9103 -2.8677 -2.8145 -2.8036 -2.7641 -2.7488 -2.7290 -2.7039 -2.6688 -2.6378 -2.6122 -2.5765 -2.5407 -2.5171 -2.4759 -2.4389 -2.3977 -2.3719 -2.3642 -2.3571 -2.3449 -2.2988 -2.2904 -2.2792 -2.2518 -2.1466 -1.8682 -1.7610 -1.4294 -1.2694 -1.0917 -0.9753 -0.4061 -0.0026 0.3953 0.5601 1.2283 1.5734 1.9402 2.3552 2.7934 2.9322 3.9381 4.2090 4.5574 4.9790 5.0888 5.2885 5.5811 5.8701 5.9660 6.2408 6.4966 6.6178 6.7554 6.8908 7.1296 7.2873 7.4117 7.7051 7.7635 7.8219 8.0381 8.1902 8.3813 8.5197 8.7068 8.8452 9.0661 9.2459 9.3899 9.6483 9.9061 10.0682 10.1255 10.2334 10.4680 10.5523 10.7074 10.8063 11.0179 11.2226 11.2884 11.5084 11.6693 11.7479 11.9630 12.3071 12.4126 12.5659 12.6366 12.8710 13.0068 13.0677 13.1881 13.2634 13.4649 13.5683 13.7158 13.7374 13.9295 14.0867 14.1929 14.3766 14.5206 14.6755 14.7509 14.8702 14.9559 15.1113 15.1933 15.3814 15.5758 15.7296 15.9556 16.0551 16.1750 16.3276 16.5157 16.5711 16.6950 16.8346 16.8837 17.0319 17.2127 17.3495 17.5802 17.7313 17.8016 17.9183 18.0059 18.0878 18.2106 18.4085 18.6243 18.6723 18.7516 18.9443 19.1289 19.1747 19.4189 19.5138 19.6187 19.7762 19.8511 20.0140 20.0696 20.2540 20.3704 20.5461 20.6054 20.7754 20.8818 20.9834 21.1515 21.2250 21.3651 21.4072 21.5049 21.5422 21.7108 -13.9735 -11.6562 -8.1215 -7.0144 -6.3435 -5.8313 -5.6601 -5.6024 -5.2421 -5.1032 -4.9585 -4.8423 -4.8294 -4.7899 -4.7060 -4.5917 -4.5500 -4.5305 -4.5101 -4.4245 -4.3861 -4.3220 -4.2810 -4.2056 -4.1609 -4.1237 -4.0932 -4.0547 -4.0154 -3.9419 -3.9261 -3.8911 -3.8402 -3.7947 -3.7641 -3.7310 -3.6908 -3.6626 -3.6107 -3.5843 -3.5336 -3.5055 -3.4854 -3.4743 -3.4476 -3.4083 -3.3876 -3.3615 -3.3425 -3.3232 -3.2787 -3.2523 -3.2276 -3.1837 -3.1708 -3.1260 -3.1027 -3.0860 -3.0693 -3.0355 -3.0200 -2.9982 -2.9651 -2.9113 -2.8662 -2.8145 -2.8031 -2.7625 -2.7479 -2.7290 -2.7041 -2.6697 -2.6374 -2.6127 -2.5765 -2.5410 -2.5169 -2.4760 -2.4387 -2.3984 -2.3726 -2.3640 -2.3562 -2.3451 -2.2982 -2.2902 -2.2793 -2.2508 -2.1472 -1.8699 -1.7607 -1.4279 -1.2686 -1.0889 -0.9764 -0.4089 0.0013 0.3954 0.5597 1.2297 1.5735 1.9442 2.3568 2.7981 2.9295 3.9354 4.2051 4.5562 4.9735 5.0881 5.2958 5.5770 5.8708 5.9583 6.2412 6.5058 6.6326 6.7518 6.8784 7.1204 7.2842 7.4168 7.7053 7.7710 7.8276 8.0436 8.1857 8.3733 8.5101 8.7136 8.8392 9.0712 9.2437 9.3878 9.6431 9.9027 10.0734 10.1194 10.2251 10.4697 10.5475 10.7114 10.8126 11.0236 11.2259 11.2938 11.5050 11.6671 11.7480 11.9642 12.3139 12.4113 12.5601 12.6382 12.8879 13.0061 13.0598 13.1813 13.2536 13.4827 13.5501 13.7260 13.7391 13.9228 14.0949 14.1819 14.3670 14.5258 14.6723 14.7604 14.8802 14.9569 15.1110 15.1879 15.4052 15.5767 15.7130 15.9690 16.0494 16.1715 16.3143 16.5087 16.5658 16.6874 16.8161 16.9033 17.0529 17.2169 17.3605 17.5724 17.7116 17.7884 17.9594 18.0153 18.0744 18.2135 18.3952 18.6262 18.6628 18.7562 18.9496 19.1426 19.1637 19.4250 19.5200 19.6161 19.7813 19.8427 20.0143 20.0839 20.2568 20.3721 20.5429 20.5992 20.7762 20.8874 20.9875 21.1405 21.2084 21.3675 21.4115 21.5003 21.5362 21.7078 -13.9622 -11.6469 -7.4130 -6.5410 -6.5192 -6.4114 -5.8243 -5.6769 -5.3806 -5.0232 -4.8473 -4.6961 -4.6006 -4.5881 -4.5674 -4.5029 -4.4330 -4.4208 -4.4027 -4.3898 -4.3135 -4.2751 -4.2276 -4.2051 -4.1997 -4.1651 -4.1256 -4.1129 -4.0689 -4.0573 -4.0003 -3.9780 -3.9432 -3.8329 -3.8167 -3.7884 -3.7786 -3.7329 -3.7118 -3.6356 -3.6272 -3.6128 -3.5843 -3.5790 -3.5723 -3.5543 -3.4831 -3.4213 -3.3857 -3.3693 -3.3171 -3.2960 -3.2876 -3.2712 -3.2448 -3.1987 -3.1477 -3.0851 -3.0461 -3.0375 -3.0006 -2.9886 -2.9270 -2.8972 -2.8638 -2.8391 -2.8280 -2.8011 -2.7814 -2.7522 -2.6845 -2.6648 -2.6376 -2.6140 -2.5625 -2.5459 -2.5237 -2.5175 -2.4615 -2.4360 -2.4171 -2.4068 -2.3960 -2.3771 -2.3610 -2.3505 -2.3151 -2.2786 -2.2556 -2.1184 -2.0111 -1.5878 -1.3482 -1.2757 -0.9225 -0.7642 -0.1890 0.7588 1.3033 1.7835 2.0856 2.3049 2.7621 3.0612 3.3932 3.6386 4.2116 4.3537 4.6730 5.0760 5.3702 5.4812 5.8434 5.9458 6.0986 6.3174 6.4325 6.5374 6.9974 7.1352 7.3065 7.5442 7.8161 8.1710 8.3839 8.5219 8.5803 8.7572 8.8981 9.1906 9.2853 9.4581 9.6267 9.7394 9.9622 10.0217 10.1805 10.3297 10.5695 10.6714 10.7608 10.9064 11.1251 11.1977 11.4261 11.5669 11.6620 11.7971 11.8596 11.9733 12.0931 12.1310 12.2482 12.4402 12.5604 12.6956 12.7688 12.8779 13.0109 13.1087 13.1705 13.2782 13.4546 13.6238 13.7607 13.8840 14.0091 14.1252 14.1843 14.3731 14.5536 14.7474 14.8448 14.9524 15.0722 15.2486 15.3334 15.5547 15.7123 15.8417 15.9233 16.1051 16.2047 16.3180 16.5101 16.6100 16.7221 16.8337 17.0057 17.2389 17.3903 17.6558 17.7864 17.9692 18.0407 18.1190 18.2528 18.4810 18.5196 18.7575 18.8315 18.9510 19.1088 19.2954 19.4582 19.5937 19.7260 19.8793 19.9840 20.0668 20.1931 20.4232 20.5447 20.7218 20.8475 21.0056 21.1983 21.2871 21.3953 21.5166 21.6410 21.7244 21.8372 22.0738 -13.9618 -11.6476 -7.4128 -6.5404 -6.5198 -6.4114 -5.8254 -5.6763 -5.3811 -5.0218 -4.8480 -4.6960 -4.5989 -4.5882 -4.5680 -4.5028 -4.4325 -4.4216 -4.4027 -4.3899 -4.3120 -4.2751 -4.2282 -4.2056 -4.2000 -4.1659 -4.1246 -4.1130 -4.0699 -4.0574 -4.0002 -3.9782 -3.9436 -3.8333 -3.8164 -3.7891 -3.7778 -3.7339 -3.7135 -3.6354 -3.6269 -3.6128 -3.5835 -3.5788 -3.5723 -3.5564 -3.4837 -3.4233 -3.3857 -3.3705 -3.3154 -3.2960 -3.2857 -3.2722 -3.2442 -3.1965 -3.1496 -3.0841 -3.0464 -3.0374 -3.0000 -2.9894 -2.9272 -2.8965 -2.8640 -2.8389 -2.8273 -2.8013 -2.7819 -2.7521 -2.6842 -2.6642 -2.6376 -2.6143 -2.5624 -2.5456 -2.5236 -2.5178 -2.4616 -2.4363 -2.4170 -2.4081 -2.3957 -2.3766 -2.3600 -2.3506 -2.3161 -2.2783 -2.2555 -2.1164 -2.0135 -1.5875 -1.3448 -1.2780 -0.9138 -0.7703 -0.1875 0.7614 1.3009 1.7863 2.0838 2.3064 2.7666 3.0567 3.3980 3.6404 4.2105 4.3527 4.6672 5.0733 5.3697 5.4830 5.8444 5.9424 6.1038 6.3135 6.4334 6.5317 6.9996 7.1332 7.3115 7.5419 7.8140 8.1882 8.3870 8.5026 8.5662 8.7580 8.9079 9.1881 9.2867 9.4691 9.6204 9.7337 9.9640 10.0304 10.1653 10.3278 10.5714 10.6709 10.7686 10.8983 11.1231 11.1928 11.4228 11.5612 11.6612 11.7972 11.8661 11.9723 12.0966 12.1356 12.2497 12.4428 12.5663 12.6968 12.7659 12.8728 13.0128 13.1059 13.1730 13.2836 13.4630 13.6148 13.7614 13.8847 13.9985 14.1302 14.1911 14.3747 14.5542 14.7596 14.8422 14.9528 15.0867 15.2433 15.3290 15.5524 15.7125 15.8380 15.9035 16.1021 16.1999 16.3197 16.5073 16.6076 16.7139 16.8414 17.0239 17.2428 17.4134 17.6614 17.8115 17.9586 18.0202 18.1290 18.2507 18.4624 18.5069 18.7499 18.8179 18.9552 19.1035 19.2993 19.4679 19.5973 19.7348 19.8768 19.9762 20.0662 20.2135 20.4235 20.5569 20.7355 20.8434 21.0000 21.1834 21.2918 21.4063 21.5289 21.6444 21.7178 21.8336 22.0573 -13.9656 -11.6416 -7.4126 -6.5433 -6.5157 -6.4105 -5.8216 -5.6771 -5.3738 -5.0129 -4.8551 -4.6827 -4.6020 -4.5891 -4.5625 -4.5047 -4.4337 -4.4245 -4.4014 -4.3887 -4.3212 -4.2741 -4.2284 -4.2099 -4.1983 -4.1631 -4.1164 -4.1124 -4.0836 -4.0584 -3.9996 -3.9908 -3.9375 -3.8319 -3.8139 -3.7953 -3.7758 -3.7341 -3.7164 -3.6389 -3.6281 -3.6077 -3.5833 -3.5792 -3.5657 -3.5636 -3.4853 -3.4149 -3.3940 -3.3769 -3.3120 -3.2970 -3.2884 -3.2645 -3.2347 -3.2053 -3.1395 -3.0869 -3.0534 -3.0286 -2.9952 -2.9914 -2.9246 -2.8869 -2.8701 -2.8561 -2.8275 -2.8013 -2.7761 -2.7569 -2.6807 -2.6633 -2.6375 -2.6062 -2.5667 -2.5528 -2.5254 -2.5150 -2.4619 -2.4358 -2.4277 -2.4107 -2.4045 -2.3717 -2.3561 -2.3296 -2.3121 -2.2814 -2.2502 -2.1343 -1.9906 -1.5717 -1.3887 -1.2193 -1.0531 -0.7024 -0.1938 0.7347 1.3134 1.7748 2.0826 2.3137 2.7799 3.0366 3.4094 3.6533 4.2149 4.3413 4.6461 5.1417 5.3322 5.4985 5.7563 6.0258 6.0340 6.2766 6.4282 6.6870 6.9329 7.1598 7.2635 7.4712 8.0230 8.0850 8.2954 8.5052 8.5548 8.7353 8.8398 9.1314 9.2357 9.5772 9.8128 9.8332 9.9964 10.0899 10.2465 10.4222 10.5767 10.6690 10.7366 11.0575 11.1378 11.2027 11.2840 11.4867 11.6530 11.7982 11.8713 11.9017 12.0005 12.0667 12.2245 12.3301 12.6011 12.7379 12.7457 12.9225 13.0488 13.0917 13.1360 13.4319 13.5173 13.6026 13.7763 13.8981 13.9571 14.1276 14.3192 14.3863 14.4907 14.7706 14.8304 14.8737 15.0784 15.2127 15.2696 15.4552 15.6711 15.7931 15.8221 16.0888 16.2038 16.2786 16.4409 16.7305 16.9267 17.0229 17.1325 17.2699 17.3635 17.5158 17.6218 17.7818 17.8246 18.2128 18.3761 18.5398 18.6321 18.7468 18.8957 18.9526 19.0285 19.4080 19.4540 19.5254 19.6605 19.8191 20.0868 20.2295 20.2673 20.3378 20.4743 20.7707 20.9510 21.0439 21.1130 21.1729 21.2292 21.4114 21.6229 21.7384 21.8379 22.0065 -13.9659 -11.6584 -7.8355 -6.9141 -6.7713 -6.0623 -5.6299 -5.2142 -5.0577 -5.0528 -4.9020 -4.8749 -4.8412 -4.7475 -4.6773 -4.6351 -4.5937 -4.4881 -4.4451 -4.4060 -4.3776 -4.3284 -4.2616 -4.1622 -4.1584 -4.1238 -4.1033 -4.0551 -4.0224 -3.9439 -3.9420 -3.9170 -3.8798 -3.8171 -3.8042 -3.7548 -3.7121 -3.7000 -3.6493 -3.5803 -3.5233 -3.5002 -3.4851 -3.4736 -3.4076 -3.3919 -3.3789 -3.3726 -3.3559 -3.3382 -3.2957 -3.2910 -3.2598 -3.2167 -3.2084 -3.1862 -3.1395 -3.0885 -3.0782 -3.0732 -3.0209 -3.0164 -2.9952 -2.9053 -2.8955 -2.8554 -2.8440 -2.8134 -2.7850 -2.7582 -2.7520 -2.7351 -2.7169 -2.6867 -2.6549 -2.6101 -2.5777 -2.5719 -2.5285 -2.4919 -2.4432 -2.3394 -2.3386 -2.3197 -2.3112 -2.2986 -2.2418 -2.2371 -2.2011 -1.8163 -1.4944 -1.1464 -1.0602 -0.8457 -0.8369 -0.5331 -0.1595 -0.1430 0.4778 0.9759 1.3941 1.4795 2.4628 3.0980 3.5908 4.0228 4.7795 5.0336 5.1046 5.2537 5.5191 5.7950 5.8997 6.0962 6.3793 6.4310 6.6738 6.7915 6.9930 7.0074 7.4795 7.5755 7.6316 7.9127 7.9467 8.1331 8.3873 8.4864 8.5454 8.7629 8.8388 8.9470 9.1701 9.3077 9.5140 9.7325 9.7764 9.9072 10.0638 10.1207 10.2800 10.4646 10.5479 11.0001 11.0114 11.1492 11.3990 11.4195 11.6650 11.8604 12.1146 12.1388 12.3124 12.4024 12.5702 12.7131 12.8107 12.9241 13.0877 13.3262 13.3968 13.6179 14.0498 14.1956 14.3295 14.5440 14.6500 14.7581 14.8526 14.8718 15.1540 15.2838 15.5326 15.7000 15.8072 15.8234 16.0594 16.1130 16.1206 16.1422 16.3094 16.5714 16.7110 16.9189 16.9832 17.1260 17.1459 17.4108 17.5487 17.7234 17.7375 17.8702 17.9759 18.1514 18.2609 18.4458 18.4776 18.6528 18.6627 18.7851 18.8152 19.0926 19.1657 19.1944 19.2365 19.4172 19.4315 19.5141 19.6346 19.7370 19.8215 19.8870 20.1337 20.1869 20.2150 20.5292 20.6882 20.8169 20.8347 20.9675 21.0841 21.1273 21.2855 21.3246 -13.9607 -11.6546 -7.2913 -7.2784 -6.3648 -6.2772 -5.7038 -5.5016 -5.1707 -5.1383 -4.8074 -4.7028 -4.6964 -4.6564 -4.6302 -4.5637 -4.5377 -4.4753 -4.3922 -4.3329 -4.3128 -4.3013 -4.2526 -4.2231 -4.2081 -4.1478 -4.1005 -4.0694 -4.0235 -3.9941 -3.9856 -3.9580 -3.9441 -3.8309 -3.8043 -3.7416 -3.7397 -3.7138 -3.6962 -3.6620 -3.5809 -3.5692 -3.5431 -3.5295 -3.5097 -3.4648 -3.4500 -3.4099 -3.3808 -3.3579 -3.3173 -3.3023 -3.2980 -3.2719 -3.2352 -3.1903 -3.1549 -3.0680 -3.0595 -3.0462 -3.0079 -2.9841 -2.9547 -2.9363 -2.8831 -2.8627 -2.8330 -2.8165 -2.7921 -2.7788 -2.7567 -2.6955 -2.6878 -2.6591 -2.6342 -2.5984 -2.5793 -2.5601 -2.5299 -2.4792 -2.4425 -2.3807 -2.3612 -2.3557 -2.3474 -2.2925 -2.2876 -2.2675 -2.2551 -1.7454 -1.6269 -1.5612 -1.4156 -1.0877 -1.0060 -0.4744 0.1109 0.4734 0.7189 1.0417 1.4575 2.2951 2.7365 2.7714 3.5830 4.2688 4.4913 4.8623 5.0454 5.3144 5.4158 5.5688 5.6808 5.8722 6.0967 6.3827 6.8670 6.9439 7.0427 7.2350 7.3864 7.4617 7.7548 7.7654 8.2153 8.4291 8.4577 8.6692 8.8380 8.9754 9.0572 9.1519 9.3714 9.4936 9.7065 9.8867 9.9871 10.0417 10.1329 10.2960 10.4826 10.7238 10.8323 10.9278 11.0846 11.1500 11.2236 11.5795 11.7256 11.8683 11.9990 12.1686 12.2591 12.5365 12.7124 12.7895 13.0051 13.2532 13.3347 13.3750 13.3882 13.5484 13.6396 13.7420 13.8763 14.0472 14.1488 14.4200 14.6674 14.7770 14.8562 14.9363 15.1063 15.2281 15.3517 15.5612 15.6451 15.7169 15.9135 16.0037 16.2565 16.3323 16.4758 16.5966 16.7320 16.8440 17.0368 17.1211 17.2778 17.2978 17.4658 17.7063 17.7466 17.8653 17.9162 18.1908 18.3515 18.4493 18.6110 18.7446 18.8872 19.0096 19.0955 19.2154 19.3956 19.5499 19.6494 19.8948 19.9905 20.1821 20.3761 20.4580 20.5508 20.6430 20.7500 20.8010 20.9493 21.0558 21.1890 21.2335 21.2879 21.4312 21.5225 21.5830</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 1.00051 1.02011 1.03539 0.67536 0.52239 0.08584 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00029 1.00179 1.00643 1.03319 0.99252 0.73039 0.03028 -0.00026 -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 1.00034 1.00161 1.00651 1.03306 0.99620 0.73598 0.02983 -0.00023 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00007 1.00061 1.03545 0.98506 0.85985 -0.03532 -0.01969 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00008 1.00077 1.03544 0.98584 0.86458 -0.03545 -0.01956 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00026 1.00712 1.02357 0.95188 0.05039 -0.00091 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00032 1.00823 1.02331 0.95154 0.04467 -0.00085 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00030 1.00082 1.01690 1.01981 0.77792 0.75706 0.01786 -0.00027 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00001 1.00046 1.00703 0.99442 -0.01718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00001 1.00044 1.00771 0.99472 -0.01670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00109 1.01589 -0.02610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00007 1.00124 1.01708 -0.02768 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00044 1.01322 -0.02849 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00045 1.01562 -0.02948 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00130 1.02811 -0.03544 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00144 1.02853 -0.03540 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00001 1.00091 1.00155 1.00443 -0.02293 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00005 1.01737 1.02954 0.98111 0.93439 -0.03538 -0.00536 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00021 1.00898 1.03244 -0.02920 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00021 1.00938 1.03224 -0.02978 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00018 1.03341 0.76014 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00017 1.03119 0.78132 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00073 1.01559 0.51432 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00346 1.01420 0.97102 0.95603 0.00276 -0.00046 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00957 1.02608 -0.03364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-14.0371 -11.6677 -9.1847 -7.9743 -6.4951 -5.6488 -5.3553 -5.3189 -5.3163 -5.2165 -5.2100 -5.1834 -5.0572 -4.9609 -4.9442 -4.8119 -4.8027 -4.7968 -4.7466 -4.7155 -4.7129 -4.5680 -4.4273 -4.4200 -4.2641 -4.0232 -3.9611 -3.8002 -3.7703 -3.7272 -3.6891 -3.6770 -3.6677 -3.6481 -3.6151 -3.5969 -3.5961 -3.5501 -3.5484 -3.5263 -3.5246 -3.5165 -3.4594 -3.4580 -3.3393 -3.3200 -3.3198 -3.2705 -3.1763 -3.1735 -3.1195 -3.1031 -3.0928 -3.0578 -2.9910 -2.9077 -2.8650 -2.8567 -2.7725 -2.7717 -2.6825 -2.6500 -2.6441 -2.5568 -2.5271 -2.5202 -2.4206 -2.4067 -2.3947 -2.3892 -2.3861 -2.3703 -2.3461 -2.3399 -2.3369 -2.3236 -2.3200 -2.3083 -2.2907 -2.2689 -2.2630 -2.2453 -2.2193 -2.2058 -2.2036 -2.1079 -2.1053 -2.1006 -1.4252 -1.2343 -1.0320 -0.9397 -0.7415 -0.7043 -0.5816 -0.1116 0.1357 0.1626 0.4225 0.6741 0.7064 0.9181 0.9837 1.0039 1.8879 3.3882 3.4256 3.4929 3.7109 4.1006 4.1277 4.2010 4.3730 5.0389 5.1085 5.2127 5.4884 5.9415 6.2984 6.4367 6.5668 6.7237 7.0488 7.1929 7.7600 7.7746 8.1068 8.3420 8.4433 8.5073 9.1432 9.1868 9.3759 9.6730 9.8932 10.2125 10.3455 10.4589 10.4977 10.6974 10.7398 11.1785 11.2214 11.3636 11.4458 11.5685 11.9035 12.1713 12.2468 12.4875 12.7266 12.7439 12.7915 12.7972 12.8418 13.0000 13.2665 13.3860 13.5752 13.8489 13.9151 14.0461 14.1311 14.2463 14.3117 14.3975 14.8752 15.0169 15.1017 15.3630 15.7419 15.7605 16.0288 16.1793 16.2725 16.3272 16.4562 16.5874 16.7396 17.0346 17.0675 17.2868 17.3348 17.4647 17.5175 17.6828 17.7095 17.8504 17.9150 18.1970 18.2301 18.3715 18.4920 18.6442 18.6958 18.7349 18.8402 18.8693 18.9787 19.0833 19.2796 19.3335 19.3752 19.4907 19.7942 19.8494 19.9340 19.9895 20.1315 20.2027 20.2397 20.4755 20.7458 20.7917 20.8830 21.0201 21.2002 21.2189 21.3135 21.3682 21.5096 21.5686 21.6084 21.6545 -14.0252 -11.6624 -9.0285 -7.8296 -6.3743 -5.5593 -5.4470 -5.2964 -5.2764 -5.2468 -5.1672 -5.1452 -5.0777 -4.9306 -4.9113 -4.7742 -4.7629 -4.7567 -4.7265 -4.6469 -4.6376 -4.5263 -4.3918 -4.3844 -4.2545 -4.0568 -4.0027 -3.8474 -3.8021 -3.7670 -3.7334 -3.6770 -3.6511 -3.6446 -3.6372 -3.6210 -3.5463 -3.5438 -3.5190 -3.5146 -3.5100 -3.4861 -3.4784 -3.4191 -3.4142 -3.3829 -3.3193 -3.2867 -3.2708 -3.2584 -3.2200 -3.1732 -3.1020 -3.0622 -3.0117 -2.9987 -2.8980 -2.8893 -2.7644 -2.7402 -2.7148 -2.6883 -2.6655 -2.6522 -2.5959 -2.5699 -2.5418 -2.5248 -2.5113 -2.4764 -2.4302 -2.4210 -2.4118 -2.3944 -2.3774 -2.3717 -2.3473 -2.3380 -2.3297 -2.3178 -2.3009 -2.2821 -2.2618 -2.2582 -2.2169 -2.1902 -2.1655 -2.1628 -1.6379 -1.2569 -1.1789 -1.1121 -0.9706 -0.8610 -0.7560 -0.5531 -0.1364 -0.0542 0.3555 0.6727 0.9598 1.4696 1.6462 1.8600 2.3296 3.5320 3.5855 3.7324 3.9367 4.2246 4.3760 4.4902 4.6835 5.0954 5.1924 5.3703 5.6475 6.1113 6.4942 6.5937 6.7480 6.8864 7.2235 7.3249 7.6797 7.9691 8.1312 8.3593 8.4800 8.6736 9.0897 9.2929 9.4318 9.5718 9.7926 10.0982 10.1960 10.3414 10.3596 10.7118 11.0072 11.1202 11.3275 11.4306 11.4615 11.6036 11.7487 11.8733 12.0012 12.3243 12.4036 12.6307 12.6977 12.7877 12.9192 12.9826 13.0512 13.3460 13.4615 13.7349 13.8037 13.8563 14.0491 14.1879 14.3261 14.4058 14.7082 14.8410 14.9165 15.0955 15.2880 15.4095 15.5039 15.8714 16.0312 16.1503 16.2825 16.4624 16.6388 16.7286 16.8495 17.1057 17.2028 17.3670 17.7011 17.7569 17.8684 17.8826 18.0285 18.1276 18.1922 18.3219 18.4905 18.6553 18.7397 18.8779 18.9750 19.1335 19.2451 19.3354 19.4504 19.5309 19.5658 19.6543 19.7265 19.8202 19.9469 20.0838 20.1651 20.1811 20.3148 20.4176 20.4682 20.5414 20.6801 20.7538 20.8329 20.9501 21.0812 21.2434 21.3035 21.3676 21.4935 21.5961 -14.0250 -11.6628 -9.0285 -7.8296 -6.3744 -5.5590 -5.4454 -5.2976 -5.2768 -5.2481 -5.1677 -5.1439 -5.0768 -4.9312 -4.9120 -4.7738 -4.7627 -4.7566 -4.7260 -4.6473 -4.6377 -4.5262 -4.3917 -4.3845 -4.2549 -4.0569 -4.0040 -3.8478 -3.7973 -3.7706 -3.7340 -3.6766 -3.6516 -3.6443 -3.6371 -3.6228 -3.5462 -3.5438 -3.5186 -3.5142 -3.5101 -3.4852 -3.4780 -3.4195 -3.4137 -3.3829 -3.3194 -3.2857 -3.2708 -3.2594 -3.2207 -3.1731 -3.1027 -3.0630 -3.0114 -2.9978 -2.8982 -2.8895 -2.7634 -2.7409 -2.7148 -2.6889 -2.6652 -2.6517 -2.5961 -2.5703 -2.5425 -2.5253 -2.5115 -2.4736 -2.4301 -2.4209 -2.4117 -2.3947 -2.3778 -2.3723 -2.3481 -2.3382 -2.3307 -2.3174 -2.3008 -2.2816 -2.2613 -2.2564 -2.2171 -2.1887 -2.1664 -2.1630 -1.6372 -1.2507 -1.1839 -1.1114 -0.9715 -0.8641 -0.7575 -0.5529 -0.1331 -0.0527 0.3530 0.6740 0.9633 1.4733 1.6522 1.8549 2.3248 3.5280 3.5790 3.7393 3.9385 4.2233 4.3721 4.4944 4.6849 5.0972 5.1851 5.3801 5.6454 6.1019 6.4906 6.5956 6.7409 6.8983 7.2311 7.3184 7.6740 7.9618 8.1396 8.3630 8.4867 8.6705 9.1022 9.2884 9.4271 9.5710 9.7692 10.0987 10.2130 10.3435 10.3720 10.6981 11.0009 11.1163 11.3294 11.4358 11.4702 11.6105 11.7254 11.8627 12.0211 12.3214 12.4096 12.6253 12.7123 12.7760 12.9172 12.9847 13.0430 13.3390 13.4583 13.7479 13.8137 13.8597 14.0248 14.1936 14.3412 14.4091 14.6995 14.8133 14.9390 15.1051 15.2673 15.3882 15.5166 15.8781 16.0161 16.1504 16.2945 16.4729 16.6361 16.7107 16.8553 17.1176 17.2256 17.3882 17.6832 17.7643 17.8609 17.8946 18.0210 18.1297 18.1894 18.3219 18.4868 18.6512 18.7438 18.8773 18.9776 19.1363 19.2449 19.3603 19.4434 19.5172 19.5730 19.6522 19.7165 19.8328 19.9518 20.0809 20.1680 20.1838 20.3106 20.4052 20.4649 20.5336 20.6777 20.7556 20.8345 20.9510 21.0806 21.2392 21.3022 21.3702 21.4693 21.5953 -13.9983 -11.6509 -8.5680 -7.4093 -6.0673 -5.9825 -5.4994 -5.2875 -5.1687 -5.1625 -5.0811 -5.0330 -5.0074 -4.8405 -4.7954 -4.6903 -4.6607 -4.6361 -4.6219 -4.5023 -4.4864 -4.3955 -4.3147 -4.2799 -4.2281 -4.1182 -4.0872 -3.9524 -3.9064 -3.8726 -3.8177 -3.7856 -3.7538 -3.6752 -3.6651 -3.6345 -3.5989 -3.5651 -3.5514 -3.5319 -3.5120 -3.4920 -3.4738 -3.4473 -3.4379 -3.4082 -3.3916 -3.3685 -3.3586 -3.3366 -3.2655 -3.2165 -3.1501 -3.0949 -3.0855 -3.0683 -3.0294 -2.9750 -2.9560 -2.9278 -2.9122 -2.8670 -2.8442 -2.8198 -2.7543 -2.7361 -2.7211 -2.6964 -2.6385 -2.6095 -2.5706 -2.5647 -2.5518 -2.5374 -2.5300 -2.5074 -2.5002 -2.4418 -2.4405 -2.3808 -2.3669 -2.3364 -2.3273 -2.3196 -2.2950 -2.2777 -2.2372 -2.2224 -2.1105 -1.9019 -1.3080 -1.2267 -0.9450 -0.8553 -0.7954 -0.4600 -0.3642 -0.1414 0.1504 0.9855 1.2907 1.6422 2.2947 2.8023 2.9288 3.9997 4.1036 4.2124 4.4760 4.7643 4.8072 5.0071 5.3819 5.6149 5.7662 5.8383 6.3641 6.5733 6.7450 6.9764 7.1294 7.3264 7.4343 7.7236 7.8149 8.1688 8.3919 8.5448 8.7278 8.9277 9.1053 9.1843 9.2274 9.5003 9.5936 9.6537 9.7910 10.0143 10.1807 10.3648 10.4340 10.5427 10.7930 10.9581 11.0609 11.4341 11.6055 11.7622 11.9224 12.0981 12.2875 12.4397 12.5645 12.7205 12.8636 12.9649 13.1866 13.2866 13.4799 13.6492 13.6634 13.7248 14.0359 14.2122 14.3745 14.5275 14.5685 14.7812 14.8519 14.9722 15.1621 15.2755 15.4401 15.5245 15.6862 15.7954 15.9289 16.1159 16.1976 16.2670 16.5806 16.7351 16.9130 17.0677 17.1772 17.3534 17.4150 17.5074 17.6209 17.7173 17.7828 17.9077 18.0690 18.2847 18.4409 18.5243 18.6933 18.8510 18.9754 19.0192 19.1844 19.2584 19.3497 19.4254 19.5728 19.6594 19.7315 19.8733 20.0806 20.1003 20.2764 20.3347 20.4673 20.5122 20.6948 20.7878 20.8405 20.9598 21.0808 21.1218 21.2868 21.3380 21.5138 21.5465 -13.9976 -11.6521 -8.5680 -7.4094 -6.0666 -5.9827 -5.5002 -5.2887 -5.1693 -5.1628 -5.0789 -5.0327 -5.0070 -4.8412 -4.7957 -4.6894 -4.6599 -4.6357 -4.6219 -4.5026 -4.4876 -4.3947 -4.3148 -4.2798 -4.2291 -4.1192 -4.0881 -3.9526 -3.9085 -3.8692 -3.8167 -3.7868 -3.7548 -3.6766 -3.6685 -3.6349 -3.5991 -3.5667 -3.5514 -3.5329 -3.5118 -3.4906 -3.4717 -3.4470 -3.4372 -3.4070 -3.3913 -3.3670 -3.3603 -3.3367 -3.2660 -3.2192 -3.1502 -3.0946 -3.0862 -3.0680 -3.0301 -2.9763 -2.9532 -2.9267 -2.9132 -2.8669 -2.8426 -2.8202 -2.7524 -2.7360 -2.7211 -2.6958 -2.6399 -2.6105 -2.5711 -2.5647 -2.5511 -2.5369 -2.5303 -2.5069 -2.5007 -2.4415 -2.4404 -2.3812 -2.3673 -2.3375 -2.3278 -2.3198 -2.2946 -2.2781 -2.2364 -2.2207 -2.1126 -1.9044 -1.3054 -1.2168 -0.9464 -0.8558 -0.7970 -0.4550 -0.3636 -0.1407 0.1522 0.9850 1.2921 1.6447 2.2932 2.8069 2.9302 3.9980 4.0979 4.2138 4.4691 4.7590 4.8066 5.0137 5.3925 5.6118 5.7624 5.8297 6.3633 6.5633 6.7467 6.9808 7.1241 7.3281 7.4429 7.7296 7.8085 8.1610 8.3950 8.5466 8.7442 8.9341 9.0903 9.1815 9.2238 9.5011 9.5958 9.6400 9.7872 10.0219 10.1865 10.3578 10.4401 10.5368 10.8055 10.9601 11.0548 11.4357 11.6017 11.7601 11.9234 12.0837 12.2755 12.4318 12.5558 12.7148 12.8583 12.9978 13.1913 13.2898 13.4830 13.6506 13.6578 13.7207 14.0377 14.2229 14.3811 14.5114 14.5592 14.7771 14.8371 14.9743 15.1761 15.2775 15.4454 15.5202 15.6857 15.8067 15.9189 16.1047 16.2005 16.2909 16.5883 16.7316 16.8944 17.0791 17.2041 17.3549 17.4122 17.5113 17.6283 17.7180 17.7773 17.9196 18.0687 18.2832 18.4587 18.5237 18.6856 18.8587 18.9831 19.0092 19.1790 19.2582 19.3539 19.4302 19.5747 19.6607 19.7447 19.8703 20.0739 20.0999 20.2803 20.3194 20.4499 20.5186 20.6847 20.7823 20.8476 20.9939 21.0689 21.1318 21.2789 21.3196 21.4975 21.5522 -13.9764 -11.6419 -7.8351 -6.9133 -6.7680 -6.0562 -5.6139 -5.2009 -5.0609 -5.0504 -4.8950 -4.8746 -4.8388 -4.7365 -4.6813 -4.6364 -4.5881 -4.4979 -4.4474 -4.4054 -4.3764 -4.3220 -4.2628 -4.1710 -4.1520 -4.1264 -4.1133 -4.0516 -4.0337 -3.9575 -3.9367 -3.9136 -3.8815 -3.8206 -3.8078 -3.7522 -3.7207 -3.7067 -3.6429 -3.5793 -3.5199 -3.5088 -3.4739 -3.4694 -3.4082 -3.4008 -3.3775 -3.3687 -3.3568 -3.3409 -3.2969 -3.2898 -3.2652 -3.2132 -3.1995 -3.1830 -3.1489 -3.0919 -3.0836 -3.0729 -3.0191 -3.0037 -2.9912 -2.9057 -2.8936 -2.8547 -2.8370 -2.8182 -2.7788 -2.7606 -2.7526 -2.7350 -2.7144 -2.6805 -2.6566 -2.6216 -2.5795 -2.5490 -2.5251 -2.4999 -2.4586 -2.3701 -2.3314 -2.3237 -2.3061 -2.3014 -2.2389 -2.2277 -2.1828 -1.7435 -1.4721 -1.2605 -1.1061 -0.8962 -0.8346 -0.5647 -0.1885 -0.1034 0.4610 0.9854 1.3940 1.4720 2.4649 3.1235 3.5689 3.9961 4.8518 5.0933 5.1209 5.2836 5.5332 5.7774 5.9128 6.0370 6.1903 6.3984 6.6556 6.9233 6.9472 7.0708 7.1692 7.7042 7.7981 7.8413 7.9731 8.0062 8.3227 8.3780 8.6154 8.7410 9.0687 9.1010 9.2552 9.3369 9.5268 9.6351 9.6740 9.9405 10.0773 10.2545 10.4483 10.6082 10.7558 10.8884 11.0869 11.3126 11.3733 11.5372 11.6052 11.7792 11.8734 12.0357 12.3220 12.5220 12.5456 12.6297 12.7796 12.9630 13.1374 13.2979 13.4081 13.6473 14.0340 14.2635 14.3688 14.4736 14.6514 14.7775 14.8450 14.9464 15.1273 15.2140 15.4793 15.5552 15.7662 15.8396 15.9237 16.1074 16.2210 16.2637 16.4179 16.5628 16.7562 16.8249 16.9064 17.0443 17.1872 17.3855 17.4751 17.6083 17.6914 17.8015 17.8692 18.0323 18.1789 18.3045 18.4532 18.5524 18.6904 18.8289 18.9140 18.9957 19.1176 19.1839 19.2593 19.3932 19.4954 19.5922 19.6749 19.8546 19.9147 19.9933 20.0676 20.1461 20.2518 20.5041 20.5405 20.5983 20.8374 21.0241 21.1160 21.2130 21.2979 21.3815 -13.9752 -11.6438 -7.8350 -6.9129 -6.7683 -6.0567 -5.6156 -5.2001 -5.0613 -5.0501 -4.8942 -4.8726 -4.8382 -4.7355 -4.6820 -4.6363 -4.5870 -4.4980 -4.4468 -4.4064 -4.3766 -4.3215 -4.2626 -4.1707 -4.1525 -4.1276 -4.1152 -4.0515 -4.0358 -3.9583 -3.9370 -3.9147 -3.8823 -3.8217 -3.8094 -3.7529 -3.7207 -3.7083 -3.6437 -3.5803 -3.5203 -3.5093 -3.4753 -3.4668 -3.4058 -3.4023 -3.3761 -3.3683 -3.3577 -3.3434 -3.2976 -3.2893 -3.2650 -3.2125 -3.1972 -3.1813 -3.1514 -3.0928 -3.0840 -3.0736 -3.0175 -3.0037 -2.9900 -2.9066 -2.8935 -2.8544 -2.8366 -2.8185 -2.7786 -2.7610 -2.7532 -2.7346 -2.7136 -2.6802 -2.6563 -2.6209 -2.5795 -2.5510 -2.5243 -2.5000 -2.4591 -2.3688 -2.3324 -2.3243 -2.3070 -2.3017 -2.2377 -2.2260 -2.1839 -1.7455 -1.4727 -1.2523 -1.0972 -0.8957 -0.8344 -0.5616 -0.1856 -0.1052 0.4640 0.9843 1.3948 1.4743 2.4656 3.1243 3.5697 3.9995 4.8471 5.0918 5.1192 5.2778 5.5271 5.7827 5.9147 6.0330 6.1903 6.4016 6.6491 6.9226 6.9473 7.0615 7.1632 7.7173 7.7968 7.8417 7.9692 8.0099 8.3347 8.3766 8.6269 8.7348 9.0611 9.0901 9.2541 9.3299 9.5178 9.6318 9.6803 9.9388 10.0873 10.2501 10.4526 10.5910 10.7628 10.8811 11.0844 11.2972 11.3770 11.5481 11.6137 11.7692 11.8654 12.0195 12.3280 12.5306 12.5471 12.6328 12.7810 12.9594 13.1527 13.3092 13.4107 13.6356 14.0375 14.2503 14.3731 14.4689 14.6457 14.7701 14.8513 14.9444 15.1433 15.2040 15.4882 15.5556 15.7659 15.8344 15.9253 16.1056 16.2112 16.2853 16.4138 16.5643 16.7599 16.8403 16.9186 17.0663 17.2026 17.3761 17.4869 17.6080 17.6893 17.7966 17.8613 18.0309 18.1896 18.3089 18.4613 18.5556 18.6924 18.8273 18.9004 18.9863 19.1152 19.1916 19.2633 19.3900 19.5008 19.5848 19.6869 19.8551 19.9066 19.9991 20.0583 20.1396 20.2430 20.4964 20.5325 20.6081 20.8392 21.0456 21.1172 21.2297 21.2957 21.3601 -14.0233 -11.6654 -9.0285 -7.8301 -6.3761 -5.5614 -5.4448 -5.2997 -5.2751 -5.2468 -5.1626 -5.1479 -5.0829 -4.9401 -4.9007 -4.7752 -4.7631 -4.7533 -4.7274 -4.6465 -4.6372 -4.5300 -4.3958 -4.3842 -4.2585 -4.0665 -3.9907 -3.8351 -3.8108 -3.7620 -3.7328 -3.6770 -3.6503 -3.6448 -3.6360 -3.6279 -3.5461 -3.5443 -3.5202 -3.5114 -3.5100 -3.4913 -3.4764 -3.4169 -3.4141 -3.3832 -3.3210 -3.2895 -3.2719 -3.2491 -3.2122 -3.1926 -3.0939 -3.0755 -3.0028 -2.9989 -2.8963 -2.8925 -2.7647 -2.7380 -2.7162 -2.6902 -2.6668 -2.6499 -2.5962 -2.5805 -2.5498 -2.5219 -2.5030 -2.4672 -2.4289 -2.4238 -2.4098 -2.4086 -2.3755 -2.3743 -2.3463 -2.3348 -2.3315 -2.3124 -2.2891 -2.2725 -2.2644 -2.2295 -2.2261 -2.1941 -2.1637 -2.1525 -1.6854 -1.2549 -1.2143 -1.0467 -1.0333 -0.7693 -0.7633 -0.5449 -0.1380 -0.0824 0.3807 0.6753 0.9373 1.4672 1.6395 1.8715 2.3329 3.5576 3.5780 3.7355 3.9087 4.1973 4.4304 4.4637 4.6759 5.1635 5.2377 5.3128 5.5004 6.1615 6.5688 6.6299 6.7269 7.0173 7.0386 7.2410 7.7499 8.1206 8.1551 8.3593 8.4219 8.5373 9.1008 9.2356 9.6297 9.6553 9.7833 9.9491 10.2437 10.2957 10.3280 10.5085 10.8783 11.1957 11.4038 11.4069 11.5444 11.5629 11.9766 11.9880 12.1507 12.3362 12.3917 12.5287 12.6243 12.6710 12.9149 12.9427 13.0155 13.0824 13.3726 13.5855 13.8745 14.0142 14.1789 14.2160 14.4265 14.4564 14.6801 14.7204 14.9276 14.9584 15.1727 15.5161 15.5533 15.8171 16.1300 16.1699 16.3791 16.5069 16.6744 16.7670 16.8168 17.0934 17.1913 17.2797 17.5840 17.6504 17.8055 17.9155 18.0874 18.2118 18.3226 18.4314 18.5741 18.6707 18.8102 18.8182 19.0542 19.1882 19.2673 19.3580 19.4008 19.5960 19.6066 19.8256 19.8452 19.9746 19.9927 20.0224 20.1082 20.1647 20.2581 20.3909 20.4326 20.4796 20.5761 20.6518 20.7884 20.8499 21.0194 21.1145 21.2263 21.3325 21.4895 21.5955 -14.0027 -11.6589 -8.7200 -7.5474 -6.1540 -5.5978 -5.5767 -5.3801 -5.2704 -5.2400 -5.0964 -5.0443 -5.0098 -4.9060 -4.8135 -4.6948 -4.6908 -4.6761 -4.6401 -4.5403 -4.5255 -4.4497 -4.3432 -4.3113 -4.2401 -4.1165 -4.0417 -3.9401 -3.8510 -3.8365 -3.7944 -3.7730 -3.7210 -3.6501 -3.6079 -3.5938 -3.5847 -3.5582 -3.5233 -3.5173 -3.5071 -3.4768 -3.4750 -3.4552 -3.4328 -3.4310 -3.3881 -3.3732 -3.3404 -3.3161 -3.2680 -3.2312 -3.1786 -3.0714 -3.0488 -3.0218 -2.9543 -2.9441 -2.8948 -2.8867 -2.8601 -2.8148 -2.7616 -2.7269 -2.7234 -2.7053 -2.6854 -2.6538 -2.6447 -2.6119 -2.5398 -2.5228 -2.5045 -2.4915 -2.4814 -2.4566 -2.4314 -2.3918 -2.3740 -2.3641 -2.3582 -2.3472 -2.3404 -2.2769 -2.2602 -2.2554 -2.2242 -2.0773 -1.8379 -1.8060 -1.4255 -1.3869 -1.2381 -1.1069 -0.8626 -0.3527 0.0965 0.2516 0.3666 0.7471 1.1968 1.6809 1.9242 2.3165 2.8628 3.7206 4.0438 4.2744 4.4420 4.4893 4.7092 4.9170 5.1418 5.4509 5.6339 5.7126 5.8448 6.4388 6.6360 6.8788 7.0874 7.2911 7.3697 7.5505 7.9458 8.0791 8.2961 8.4548 8.5528 8.7643 8.9383 9.0181 9.1831 9.4529 9.5774 9.7585 10.0368 10.2421 10.5059 10.5748 10.7401 10.9588 11.1829 11.3484 11.5281 11.6484 11.6718 11.8000 11.8847 11.9105 12.1711 12.3763 12.4447 12.6756 12.7699 12.9440 13.0659 13.1827 13.3540 13.4956 13.7620 13.8661 13.9839 14.2272 14.3624 14.4743 14.5968 14.6540 14.8421 15.1365 15.1672 15.3643 15.4806 15.5605 15.6644 15.9597 16.0676 16.1092 16.3407 16.4957 16.5935 16.7056 16.9133 16.9690 17.1092 17.3807 17.4881 17.5340 17.6531 17.7380 17.8264 18.0869 18.2796 18.3730 18.5182 18.6693 18.7787 18.8533 18.9626 19.2175 19.2430 19.3357 19.4597 19.5491 19.6855 19.7970 19.9031 19.9498 20.1875 20.2775 20.3529 20.4828 20.6898 20.7769 20.8851 20.9265 21.0452 21.1497 21.2364 21.3071 21.4703 21.5614 21.6903 21.7578 -14.0022 -11.6597 -8.7200 -7.5475 -6.1542 -5.5968 -5.5763 -5.3803 -5.2709 -5.2407 -5.0965 -5.0443 -5.0093 -4.9065 -4.8155 -4.6935 -4.6904 -4.6759 -4.6398 -4.5406 -4.5254 -4.4492 -4.3435 -4.3111 -4.2409 -4.1178 -4.0426 -3.9390 -3.8494 -3.8371 -3.7944 -3.7725 -3.7217 -3.6491 -3.6091 -3.5941 -3.5886 -3.5596 -3.5242 -3.5175 -3.5063 -3.4770 -3.4735 -3.4546 -3.4335 -3.4303 -3.3860 -3.3740 -3.3402 -3.3159 -3.2682 -3.2325 -3.1786 -3.0725 -3.0486 -3.0208 -2.9567 -2.9439 -2.8934 -2.8865 -2.8601 -2.8134 -2.7605 -2.7275 -2.7226 -2.7044 -2.6862 -2.6534 -2.6447 -2.6125 -2.5401 -2.5232 -2.5042 -2.4916 -2.4817 -2.4565 -2.4318 -2.3915 -2.3745 -2.3637 -2.3593 -2.3473 -2.3408 -2.2761 -2.2596 -2.2542 -2.2232 -2.0785 -1.8378 -1.8053 -1.4244 -1.3883 -1.2401 -1.1013 -0.8628 -0.3503 0.0918 0.2483 0.3681 0.7519 1.2057 1.6850 1.9255 2.3157 2.8585 3.7103 4.0420 4.2761 4.4370 4.4914 4.7119 4.9202 5.1497 5.4475 5.6222 5.7192 5.8446 6.4406 6.6266 6.8802 7.0932 7.2826 7.3738 7.5417 7.9510 8.0794 8.2829 8.4503 8.5698 8.7821 8.9320 9.0178 9.1910 9.4393 9.5650 9.7491 10.0481 10.2461 10.5089 10.5913 10.7385 10.9523 11.1785 11.3533 11.5299 11.6367 11.6766 11.7975 11.8854 11.9096 12.1438 12.3840 12.4430 12.6726 12.7771 12.9501 13.0778 13.1655 13.3474 13.4905 13.7533 13.8648 13.9976 14.2340 14.3563 14.4778 14.6081 14.6666 14.8350 15.1081 15.1811 15.3877 15.4839 15.5695 15.6535 15.9541 16.0475 16.1172 16.3488 16.4948 16.5934 16.7206 16.9153 16.9704 17.0981 17.3732 17.4964 17.5304 17.6467 17.7454 17.8315 18.0590 18.2954 18.3824 18.5249 18.6669 18.7705 18.8631 18.9756 19.2096 19.2673 19.3203 19.4618 19.5488 19.6752 19.7949 19.9139 19.9422 20.1723 20.2818 20.3635 20.4902 20.6894 20.7850 20.8747 20.9304 21.0371 21.1322 21.2522 21.3083 21.4955 21.5570 21.7002 21.7678 -13.9785 -11.6483 -8.1214 -7.0129 -6.3430 -5.8222 -5.6606 -5.6033 -5.2378 -5.0990 -4.9529 -4.8469 -4.8283 -4.7876 -4.7031 -4.5950 -4.5492 -4.5282 -4.5078 -4.4422 -4.3801 -4.3088 -4.2813 -4.2068 -4.1617 -4.1266 -4.0951 -4.0574 -4.0229 -3.9387 -3.9309 -3.8858 -3.8452 -3.7945 -3.7654 -3.7360 -3.6925 -3.6558 -3.6159 -3.5832 -3.5335 -3.5056 -3.4822 -3.4701 -3.4431 -3.4057 -3.3885 -3.3609 -3.3462 -3.3226 -3.2800 -3.2533 -3.2233 -3.1856 -3.1694 -3.1248 -3.1026 -3.0904 -3.0690 -3.0393 -3.0144 -3.0020 -2.9628 -2.9092 -2.8690 -2.8132 -2.8038 -2.7644 -2.7494 -2.7290 -2.6975 -2.6709 -2.6435 -2.6013 -2.5673 -2.5446 -2.5118 -2.4821 -2.4518 -2.3985 -2.3780 -2.3675 -2.3623 -2.3412 -2.3143 -2.2911 -2.2753 -2.2606 -2.0980 -1.8401 -1.7613 -1.4064 -1.3161 -1.2017 -0.8846 -0.4971 0.0202 0.4044 0.5559 1.2336 1.5607 1.9596 2.3604 2.7878 2.9173 3.9481 4.2164 4.6047 4.8554 5.1025 5.4110 5.5357 5.8018 6.0278 6.3437 6.5400 6.5603 6.6872 6.8907 7.0839 7.1748 7.3670 7.6529 7.8354 7.9319 8.0151 8.1882 8.3586 8.5766 8.7059 8.9463 9.0754 9.2382 9.4210 9.6316 9.8164 9.9263 10.1071 10.2647 10.4615 10.7264 10.8579 10.9669 11.0414 11.1726 11.3264 11.4138 11.7086 11.7833 12.0964 12.3415 12.4056 12.5190 12.5964 12.7306 12.9252 13.0632 13.1179 13.1818 13.4715 13.6095 13.7049 13.8159 13.8990 14.1421 14.3409 14.4487 14.5153 14.6243 14.7267 14.9476 15.0566 15.0893 15.2998 15.4212 15.5318 15.6243 15.8604 15.9911 16.0734 16.1305 16.2990 16.4446 16.7745 16.8082 16.9822 17.0270 17.3480 17.3837 17.5510 17.5808 17.7248 17.8780 17.9652 18.1590 18.3557 18.5163 18.6394 18.7801 18.8049 18.8886 19.0699 19.2361 19.4588 19.5668 19.6468 19.7287 19.8833 20.0047 20.1106 20.2099 20.2932 20.4199 20.5537 20.7115 20.8405 20.9159 21.0887 21.2203 21.2861 21.3568 21.4720 21.5924 21.7558 -13.9776 -11.6497 -8.1213 -7.0130 -6.3424 -5.8234 -5.6607 -5.6039 -5.2374 -5.0987 -4.9513 -4.8472 -4.8293 -4.7870 -4.7041 -4.5935 -4.5480 -4.5279 -4.5077 -4.4430 -4.3808 -4.3067 -4.2825 -4.2064 -4.1619 -4.1285 -4.0961 -4.0571 -4.0242 -3.9386 -3.9298 -3.8856 -3.8463 -3.7942 -3.7670 -3.7366 -3.6940 -3.6559 -3.6176 -3.5853 -3.5328 -3.5082 -3.4823 -3.4695 -3.4423 -3.4068 -3.3876 -3.3613 -3.3456 -3.3225 -3.2804 -3.2531 -3.2238 -3.1851 -3.1684 -3.1247 -3.1039 -3.0904 -3.0692 -3.0388 -3.0146 -3.0018 -2.9615 -2.9099 -2.8683 -2.8128 -2.8039 -2.7628 -2.7485 -2.7291 -2.6972 -2.6717 -2.6438 -2.6006 -2.5677 -2.5448 -2.5113 -2.4830 -2.4516 -2.3993 -2.3778 -2.3682 -2.3627 -2.3409 -2.3146 -2.2914 -2.2742 -2.2587 -2.0992 -1.8419 -1.7618 -1.4059 -1.3096 -1.1961 -0.8861 -0.4937 0.0214 0.4053 0.5562 1.2346 1.5640 1.9600 2.3621 2.7933 2.9178 3.9451 4.2115 4.6012 4.8513 5.1010 5.4229 5.5288 5.8025 6.0210 6.3389 6.5396 6.5610 6.6831 6.8916 7.0762 7.1695 7.3811 7.6610 7.8453 7.9325 8.0239 8.1673 8.3473 8.5700 8.7155 8.9475 9.0813 9.2359 9.4113 9.6290 9.8201 9.9336 10.1002 10.2550 10.4514 10.7259 10.8572 10.9660 11.0482 11.1681 11.3367 11.4047 11.7071 11.7934 12.0864 12.3523 12.4199 12.5006 12.5949 12.7360 12.9280 13.0532 13.1220 13.1832 13.4600 13.6141 13.7013 13.8132 13.8892 14.1533 14.3273 14.4469 14.5310 14.6431 14.7331 14.9394 15.0558 15.0831 15.3059 15.3985 15.5519 15.6306 15.8813 15.9923 16.0748 16.1284 16.3157 16.4422 16.7550 16.8128 16.9691 17.0243 17.3470 17.3892 17.5448 17.5894 17.7366 17.8696 17.9644 18.1716 18.3639 18.5042 18.6519 18.7740 18.8065 18.9098 19.0513 19.2333 19.4797 19.5689 19.6509 19.7242 19.8723 19.9976 20.1085 20.2200 20.2953 20.4014 20.5541 20.6890 20.8470 20.9196 21.1009 21.2168 21.2860 21.3642 21.4819 21.6255 21.7529 -13.9692 -11.6412 -7.2858 -7.2832 -6.3571 -6.2778 -5.7024 -5.4859 -5.1648 -5.1324 -4.8015 -4.7010 -4.6905 -4.6571 -4.6239 -4.5658 -4.5383 -4.4860 -4.3932 -4.3358 -4.3160 -4.2911 -4.2418 -4.2379 -4.2165 -4.1534 -4.1010 -4.0790 -4.0182 -3.9939 -3.9873 -3.9599 -3.9501 -3.8322 -3.8056 -3.7437 -3.7367 -3.7179 -3.6953 -3.6635 -3.5774 -3.5713 -3.5436 -3.5275 -3.5099 -3.4597 -3.4530 -3.4034 -3.3925 -3.3561 -3.3180 -3.3042 -3.2973 -3.2701 -3.2282 -3.2009 -3.1420 -3.0698 -3.0570 -3.0463 -3.0059 -2.9748 -2.9665 -2.9230 -2.8941 -2.8591 -2.8305 -2.8187 -2.7936 -2.7845 -2.7495 -2.6920 -2.6813 -2.6607 -2.6286 -2.6027 -2.5817 -2.5623 -2.5261 -2.4795 -2.4541 -2.3900 -2.3668 -2.3595 -2.3472 -2.3244 -2.2793 -2.2738 -2.1779 -1.7476 -1.6333 -1.5159 -1.3555 -1.2405 -1.0655 -0.4918 0.1289 0.4767 0.6722 1.0595 1.4591 2.2965 2.7364 2.7776 3.5851 4.2791 4.4880 4.8671 5.0446 5.2839 5.4436 5.6341 5.7316 5.8309 6.0823 6.3338 6.6548 6.7976 7.1905 7.3227 7.4132 7.5500 7.8026 7.8692 8.1044 8.2892 8.4303 8.5743 8.7521 8.8480 9.0588 9.2964 9.4856 9.6149 9.7263 9.9087 10.0167 10.1548 10.3135 10.4812 10.6463 10.8353 10.8586 10.9348 11.0417 11.1556 11.3432 11.5085 11.6312 11.7210 11.8669 12.0524 12.2350 12.5696 12.6293 12.8376 12.9169 13.0596 13.2747 13.4031 13.5876 13.6940 13.7181 13.8801 13.9548 14.0650 14.2068 14.4757 14.6466 14.7759 14.8874 14.9469 15.0176 15.1137 15.3035 15.4223 15.4688 15.5815 15.7530 16.1153 16.1977 16.3096 16.3975 16.6530 16.7121 16.8982 16.9503 17.0147 17.1519 17.3714 17.4344 17.6033 17.7542 17.9957 18.0833 18.2280 18.4201 18.5438 18.6803 18.7870 18.9298 18.9701 19.1092 19.2857 19.4593 19.6172 19.6979 19.7879 19.9972 20.1319 20.3135 20.3797 20.4985 20.5790 20.6117 20.7134 20.7570 20.8709 20.9841 21.0676 21.2086 21.3845 21.4404 21.5934 -13.9682 -11.6427 -7.2858 -7.2828 -6.3567 -6.2788 -5.7032 -5.4872 -5.1637 -5.1308 -4.8010 -4.7011 -4.6893 -4.6560 -4.6219 -4.5667 -4.5391 -4.4872 -4.3910 -4.3364 -4.3163 -4.2898 -4.2426 -4.2389 -4.2165 -4.1549 -4.1017 -4.0804 -4.0199 -3.9941 -3.9881 -3.9607 -3.9505 -3.8319 -3.8065 -3.7453 -3.7378 -3.7174 -3.6968 -3.6636 -3.5778 -3.5699 -3.5435 -3.5277 -3.5103 -3.4604 -3.4554 -3.4040 -3.3915 -3.3561 -3.3178 -3.3043 -3.2974 -3.2697 -3.2246 -3.2021 -3.1402 -3.0705 -3.0577 -3.0460 -3.0053 -2.9749 -2.9664 -2.9236 -2.8947 -2.8596 -2.8297 -2.8178 -2.7941 -2.7843 -2.7494 -2.6916 -2.6816 -2.6603 -2.6282 -2.6028 -2.5815 -2.5625 -2.5259 -2.4805 -2.4546 -2.3894 -2.3674 -2.3597 -2.3471 -2.3250 -2.2780 -2.2718 -2.1801 -1.7474 -1.6306 -1.5173 -1.3576 -1.2392 -1.0530 -0.4893 0.1272 0.4765 0.6771 1.0588 1.4600 2.2958 2.7400 2.7793 3.5817 4.2827 4.4868 4.8701 5.0397 5.2857 5.4392 5.6263 5.7263 5.8417 6.0859 6.3302 6.6405 6.8022 7.1832 7.3200 7.4074 7.5516 7.8067 7.8684 8.1139 8.3032 8.4309 8.5643 8.7568 8.8387 9.0597 9.3175 9.4783 9.6031 9.7125 9.9088 10.0079 10.1569 10.3112 10.5024 10.6348 10.8304 10.8557 10.9343 11.0338 11.1452 11.3524 11.4962 11.6352 11.7091 11.8724 12.0616 12.2315 12.5681 12.6408 12.8330 12.9264 13.0629 13.2766 13.4025 13.5911 13.6786 13.7124 13.8830 13.9587 14.0691 14.2092 14.4813 14.6501 14.7691 14.8830 14.9397 15.0121 15.1244 15.3120 15.4352 15.4721 15.6131 15.7379 16.1203 16.1829 16.3105 16.4206 16.6505 16.7011 16.9023 16.9284 17.0317 17.1728 17.3571 17.4408 17.5947 17.7467 17.9833 18.0854 18.2484 18.4325 18.5304 18.6832 18.7705 18.9217 18.9541 19.1146 19.3083 19.4648 19.6173 19.7102 19.8001 19.9949 20.1282 20.3057 20.3931 20.5031 20.5723 20.6161 20.7189 20.7511 20.8630 20.9758 21.0751 21.1982 21.3797 21.4571 21.5874 -13.9818 -11.6431 -8.1212 -7.0117 -6.3432 -5.8169 -5.6596 -5.6019 -5.2376 -5.0966 -4.9521 -4.8450 -4.8300 -4.7873 -4.6940 -4.5943 -4.5559 -4.5284 -4.5093 -4.4134 -4.3909 -4.2997 -4.2884 -4.2160 -4.1595 -4.1303 -4.0894 -4.0739 -4.0232 -3.9433 -3.9250 -3.8856 -3.8435 -3.7887 -3.7689 -3.7353 -3.7014 -3.6564 -3.6213 -3.5834 -3.5327 -3.5094 -3.4862 -3.4617 -3.4565 -3.4111 -3.3850 -3.3626 -3.3395 -3.3235 -3.2850 -3.2524 -3.2222 -3.1824 -3.1634 -3.1230 -3.1068 -3.0832 -3.0655 -3.0377 -3.0193 -2.9930 -2.9807 -2.9053 -2.8562 -2.8162 -2.8029 -2.7657 -2.7508 -2.7225 -2.7012 -2.6716 -2.6368 -2.6156 -2.5591 -2.5479 -2.5204 -2.4816 -2.4465 -2.4057 -2.3756 -2.3672 -2.3582 -2.3437 -2.3149 -2.2874 -2.2747 -2.2616 -2.1094 -1.8169 -1.7277 -1.4285 -1.3586 -1.1938 -0.9054 -0.4561 -0.0293 0.3924 0.5636 1.2421 1.5538 1.9611 2.3549 2.7961 2.9323 3.9471 4.1908 4.6074 4.9283 5.0801 5.3215 5.6819 5.7791 6.0048 6.2368 6.3897 6.5967 6.7307 6.9988 7.1111 7.2655 7.3627 7.6306 7.7609 7.8384 8.0343 8.1825 8.2875 8.4335 8.7839 8.9277 9.1856 9.3853 9.5980 9.6886 9.8423 10.0448 10.0675 10.3245 10.4566 10.6082 10.7080 10.8826 11.0163 11.0916 11.3819 11.5328 11.7180 11.8336 11.9991 12.2832 12.4010 12.5173 12.6526 12.8865 12.9810 13.0669 13.1108 13.2710 13.4730 13.5199 13.7204 13.8438 13.9760 14.0182 14.1783 14.3805 14.4974 14.6281 14.8104 14.8516 14.9746 15.1435 15.2430 15.3566 15.5050 15.6978 15.8891 16.0248 16.1375 16.2675 16.3588 16.4474 16.6721 16.7556 16.9613 17.1271 17.1745 17.3892 17.5312 17.6231 17.8350 17.9133 18.0440 18.1675 18.3479 18.4119 18.5587 18.6100 18.7777 18.9804 19.1617 19.2763 19.4028 19.4807 19.5198 19.7193 19.8041 19.9733 20.0644 20.2013 20.3502 20.4386 20.4970 20.7220 20.8657 21.0520 21.1566 21.1909 21.3685 21.4065 21.4918 21.5651 21.6747 -13.9813 -11.6439 -8.1212 -7.0118 -6.3425 -5.8180 -5.6597 -5.6029 -5.2370 -5.0956 -4.9505 -4.8468 -4.8295 -4.7871 -4.6936 -4.5943 -4.5550 -4.5285 -4.5092 -4.4145 -4.3912 -4.2988 -4.2882 -4.2163 -4.1595 -4.1311 -4.0906 -4.0739 -4.0247 -3.9421 -3.9256 -3.8850 -3.8443 -3.7891 -3.7699 -3.7371 -3.7022 -3.6565 -3.6202 -3.5852 -3.5324 -3.5090 -3.4867 -3.4593 -3.4556 -3.4108 -3.3856 -3.3620 -3.3416 -3.3233 -3.2848 -3.2523 -3.2230 -3.1814 -3.1627 -3.1227 -3.1066 -3.0827 -3.0661 -3.0385 -3.0196 -2.9930 -2.9805 -2.9053 -2.8569 -2.8159 -2.8032 -2.7660 -2.7504 -2.7228 -2.7004 -2.6716 -2.6373 -2.6147 -2.5589 -2.5481 -2.5205 -2.4819 -2.4468 -2.4057 -2.3759 -2.3675 -2.3582 -2.3438 -2.3155 -2.2876 -2.2737 -2.2609 -2.1108 -1.8161 -1.7291 -1.4286 -1.3553 -1.1890 -0.9064 -0.4502 -0.0318 0.3932 0.5643 1.2416 1.5569 1.9574 2.3555 2.7981 2.9332 3.9478 4.1899 4.6039 4.9293 5.0823 5.3226 5.6705 5.7888 6.0080 6.2285 6.3786 6.5947 6.7386 6.9941 7.1126 7.2669 7.3637 7.6292 7.7638 7.8338 8.0395 8.1805 8.2936 8.4317 8.7808 8.9257 9.1913 9.3816 9.6002 9.6910 9.8383 10.0490 10.0782 10.3193 10.4477 10.6025 10.7088 10.8821 11.0198 11.0796 11.3810 11.5205 11.7185 11.8443 12.0013 12.2825 12.3937 12.5107 12.6528 12.8949 12.9843 13.0719 13.1116 13.2662 13.4669 13.5072 13.7315 13.8677 13.9592 14.0048 14.1831 14.3926 14.4993 14.6248 14.7959 14.8481 14.9740 15.1534 15.2565 15.3589 15.5043 15.6993 15.9086 16.0234 16.1426 16.2673 16.3619 16.4531 16.6757 16.7496 16.9555 17.1167 17.1734 17.3637 17.5475 17.6230 17.8328 17.9122 18.0551 18.1748 18.3552 18.4211 18.5526 18.6057 18.7677 18.9807 19.1602 19.2730 19.4054 19.4977 19.5289 19.7117 19.7976 19.9819 20.0625 20.2072 20.3519 20.4361 20.4995 20.7160 20.8710 21.0493 21.1475 21.1905 21.3678 21.4084 21.4998 21.5586 21.6597 -14.0067 -11.6527 -8.7199 -7.5464 -6.1489 -5.5957 -5.5773 -5.3777 -5.2670 -5.2455 -5.0872 -5.0440 -5.0110 -4.9137 -4.8007 -4.6994 -4.6907 -4.6738 -4.6482 -4.5333 -4.5272 -4.4440 -4.3243 -4.3158 -4.2345 -4.1067 -4.0719 -3.9497 -3.8411 -3.8362 -3.7952 -3.7763 -3.7215 -3.6480 -3.6095 -3.5954 -3.5865 -3.5630 -3.5285 -3.5136 -3.5029 -3.4772 -3.4691 -3.4543 -3.4331 -3.4248 -3.4053 -3.3795 -3.3416 -3.3023 -3.2777 -3.2185 -3.1784 -3.0787 -3.0451 -3.0265 -2.9591 -2.9415 -2.8938 -2.8845 -2.8542 -2.8111 -2.7751 -2.7228 -2.7182 -2.7116 -2.6867 -2.6538 -2.6412 -2.6125 -2.5298 -2.5183 -2.5038 -2.4907 -2.4903 -2.4613 -2.4370 -2.3893 -2.3707 -2.3669 -2.3572 -2.3557 -2.3451 -2.3038 -2.2589 -2.2571 -2.2292 -2.0504 -1.8248 -1.7827 -1.4249 -1.3717 -1.2097 -1.1857 -0.8716 -0.3785 0.0857 0.2538 0.3331 0.7706 1.2219 1.6836 1.9209 2.3291 2.8513 3.6903 4.0597 4.2789 4.4343 4.5101 4.7014 4.9253 5.2146 5.4376 5.5401 5.7645 5.7815 6.5460 6.6641 6.8471 6.9674 7.2546 7.3974 7.5555 7.9314 7.9945 8.3813 8.4700 8.6354 8.8076 8.9799 9.0602 9.1435 9.4028 9.4987 9.7335 10.2067 10.2646 10.4425 10.5488 10.8633 10.8897 11.1659 11.2693 11.3719 11.6648 11.6972 11.8378 11.8733 12.0448 12.2517 12.3287 12.6570 12.7652 12.8366 12.9800 13.0207 13.2120 13.3794 13.5508 13.7031 13.7733 13.9809 14.1398 14.3664 14.4269 14.6311 14.6886 14.7892 14.9703 15.2614 15.3260 15.4784 15.5681 15.6446 15.7847 15.9070 16.3088 16.3873 16.5150 16.6055 16.6845 16.9910 17.0599 17.1341 17.2328 17.3219 17.5168 17.6780 17.7207 17.9627 18.0845 18.2413 18.2637 18.5920 18.7421 18.8715 18.8975 18.9942 19.0369 19.1787 19.3647 19.4113 19.5090 19.6820 19.8089 19.8457 19.9495 20.0941 20.2210 20.2663 20.4276 20.5794 20.6800 20.8268 20.8825 21.0121 21.1427 21.2110 21.4316 21.4900 21.5150 21.6954 21.8341 -13.9918 -11.6611 -8.5683 -7.4110 -6.0750 -5.9837 -5.4999 -5.2925 -5.1675 -5.1655 -5.0901 -5.0296 -5.0085 -4.8516 -4.7861 -4.6858 -4.6626 -4.6338 -4.6260 -4.5046 -4.4806 -4.4094 -4.3293 -4.2801 -4.2264 -4.1188 -4.0747 -3.9404 -3.8999 -3.8756 -3.8194 -3.7834 -3.7543 -3.6723 -3.6581 -3.6356 -3.6026 -3.5722 -3.5473 -3.5287 -3.5200 -3.4872 -3.4744 -3.4393 -3.4368 -3.4109 -3.3901 -3.3687 -3.3614 -3.3428 -3.2655 -3.2214 -3.1503 -3.0963 -3.0744 -3.0734 -3.0278 -2.9703 -2.9681 -2.9303 -2.9068 -2.8640 -2.8465 -2.8205 -2.7558 -2.7288 -2.7240 -2.6938 -2.6249 -2.6100 -2.5713 -2.5688 -2.5545 -2.5537 -2.5296 -2.5086 -2.4910 -2.4409 -2.4398 -2.3828 -2.3691 -2.3328 -2.3237 -2.3185 -2.2773 -2.2492 -2.2355 -2.1806 -2.1661 -1.9966 -1.3228 -1.0445 -0.9903 -0.8524 -0.8257 -0.4584 -0.2754 -0.1620 0.1491 0.9696 1.2750 1.6569 2.2864 2.8023 2.9403 3.9737 4.1224 4.2133 4.4606 4.7037 4.8522 5.0263 5.4155 5.5275 5.8159 5.8523 6.1969 6.5586 6.9283 6.9972 7.1307 7.3566 7.5701 7.6029 7.8878 8.3564 8.4117 8.4210 8.6749 8.7595 8.9502 9.1931 9.2082 9.4859 9.5133 9.6871 9.7445 9.9640 10.3247 10.4083 10.4760 10.6409 10.8838 10.9670 11.0095 11.3735 11.4476 11.7975 11.8733 11.9435 12.1301 12.3072 12.4321 12.6843 12.9280 13.1558 13.1894 13.2203 13.6077 13.6624 13.6769 13.7485 14.1919 14.2044 14.3523 14.5596 14.6650 14.7104 14.8155 14.9527 15.1047 15.3129 15.3456 15.6050 15.6861 15.8130 15.8887 15.9136 16.1223 16.3794 16.5701 16.7910 16.9637 16.9862 17.1369 17.3948 17.4965 17.6369 17.7170 17.8336 17.9301 18.1139 18.1995 18.2150 18.5200 18.5500 18.6191 18.8639 18.9975 19.0204 19.2590 19.3355 19.3702 19.4375 19.5517 19.6837 19.8794 19.9372 20.0712 20.1860 20.2107 20.2990 20.4041 20.4856 20.5412 20.6085 20.6902 20.8284 20.9846 21.0532 21.2387 21.2986 21.4603 21.6219 -13.9739 -11.6555 -8.1215 -7.0144 -6.3434 -5.8312 -5.6601 -5.6028 -5.2419 -5.1025 -4.9585 -4.8430 -4.8285 -4.7904 -4.7049 -4.5929 -4.5506 -4.5306 -4.5097 -4.4253 -4.3855 -4.3227 -4.2803 -4.2062 -4.1605 -4.1228 -4.0929 -4.0545 -4.0165 -3.9409 -3.9274 -3.8907 -3.8401 -3.7958 -3.7627 -3.7320 -3.6905 -3.6627 -3.6081 -3.5841 -3.5340 -3.5015 -3.4860 -3.4743 -3.4470 -3.4067 -3.3886 -3.3604 -3.3455 -3.3233 -3.2779 -3.2524 -3.2279 -3.1841 -3.1701 -3.1254 -3.1016 -3.0851 -3.0700 -3.0366 -3.0197 -2.9988 -2.9665 -2.9103 -2.8677 -2.8145 -2.8036 -2.7641 -2.7488 -2.7290 -2.7039 -2.6688 -2.6378 -2.6122 -2.5765 -2.5407 -2.5171 -2.4759 -2.4389 -2.3977 -2.3719 -2.3642 -2.3571 -2.3449 -2.2988 -2.2904 -2.2792 -2.2518 -2.1466 -1.8682 -1.7610 -1.4294 -1.2694 -1.0917 -0.9753 -0.4061 -0.0026 0.3953 0.5601 1.2283 1.5734 1.9402 2.3552 2.7934 2.9322 3.9381 4.2090 4.5574 4.9790 5.0888 5.2885 5.5811 5.8701 5.9660 6.2408 6.4966 6.6178 6.7554 6.8908 7.1296 7.2873 7.4117 7.7051 7.7635 7.8219 8.0381 8.1902 8.3813 8.5197 8.7068 8.8452 9.0661 9.2459 9.3899 9.6483 9.9061 10.0682 10.1255 10.2334 10.4680 10.5523 10.7074 10.8063 11.0179 11.2226 11.2884 11.5084 11.6693 11.7479 11.9630 12.3071 12.4126 12.5659 12.6366 12.8710 13.0068 13.0677 13.1881 13.2634 13.4649 13.5683 13.7158 13.7374 13.9295 14.0867 14.1929 14.3766 14.5206 14.6755 14.7509 14.8702 14.9559 15.1113 15.1933 15.3814 15.5758 15.7296 15.9556 16.0551 16.1750 16.3276 16.5157 16.5711 16.6950 16.8346 16.8837 17.0319 17.2127 17.3495 17.5802 17.7313 17.8016 17.9183 18.0059 18.0878 18.2106 18.4085 18.6243 18.6723 18.7516 18.9443 19.1289 19.1747 19.4189 19.5138 19.6187 19.7762 19.8511 20.0140 20.0696 20.2540 20.3704 20.5461 20.6054 20.7754 20.8818 20.9834 21.1515 21.2250 21.3651 21.4072 21.5049 21.5422 21.7108 -13.9735 -11.6562 -8.1215 -7.0144 -6.3435 -5.8313 -5.6601 -5.6024 -5.2421 -5.1032 -4.9585 -4.8423 -4.8294 -4.7899 -4.7060 -4.5917 -4.5500 -4.5305 -4.5101 -4.4245 -4.3861 -4.3220 -4.2810 -4.2056 -4.1609 -4.1237 -4.0932 -4.0547 -4.0154 -3.9419 -3.9261 -3.8911 -3.8402 -3.7947 -3.7641 -3.7310 -3.6908 -3.6626 -3.6107 -3.5843 -3.5336 -3.5055 -3.4854 -3.4743 -3.4476 -3.4083 -3.3876 -3.3615 -3.3425 -3.3232 -3.2787 -3.2523 -3.2276 -3.1837 -3.1708 -3.1260 -3.1027 -3.0860 -3.0693 -3.0355 -3.0200 -2.9982 -2.9651 -2.9113 -2.8662 -2.8145 -2.8031 -2.7625 -2.7479 -2.7290 -2.7041 -2.6697 -2.6374 -2.6127 -2.5765 -2.5410 -2.5169 -2.4760 -2.4387 -2.3984 -2.3726 -2.3640 -2.3562 -2.3451 -2.2982 -2.2902 -2.2793 -2.2508 -2.1472 -1.8699 -1.7607 -1.4279 -1.2686 -1.0889 -0.9764 -0.4089 0.0013 0.3954 0.5597 1.2297 1.5735 1.9442 2.3568 2.7981 2.9295 3.9354 4.2051 4.5562 4.9735 5.0881 5.2958 5.5770 5.8708 5.9583 6.2412 6.5058 6.6326 6.7518 6.8784 7.1204 7.2842 7.4168 7.7053 7.7710 7.8276 8.0436 8.1857 8.3733 8.5101 8.7136 8.8392 9.0712 9.2437 9.3878 9.6431 9.9027 10.0734 10.1194 10.2251 10.4697 10.5475 10.7114 10.8126 11.0236 11.2259 11.2938 11.5050 11.6671 11.7480 11.9642 12.3139 12.4113 12.5601 12.6382 12.8879 13.0061 13.0598 13.1813 13.2536 13.4827 13.5501 13.7260 13.7391 13.9228 14.0949 14.1819 14.3670 14.5258 14.6723 14.7604 14.8802 14.9569 15.1110 15.1879 15.4052 15.5767 15.7130 15.9690 16.0494 16.1715 16.3143 16.5087 16.5658 16.6874 16.8161 16.9033 17.0529 17.2169 17.3605 17.5724 17.7116 17.7884 17.9594 18.0153 18.0744 18.2135 18.3952 18.6262 18.6628 18.7562 18.9496 19.1426 19.1637 19.4250 19.5200 19.6161 19.7813 19.8427 20.0143 20.0839 20.2568 20.3721 20.5429 20.5992 20.7762 20.8874 20.9875 21.1405 21.2084 21.3675 21.4115 21.5003 21.5362 21.7078 -13.9622 -11.6469 -7.4130 -6.5410 -6.5192 -6.4114 -5.8243 -5.6769 -5.3806 -5.0232 -4.8473 -4.6961 -4.6006 -4.5881 -4.5674 -4.5029 -4.4330 -4.4208 -4.4027 -4.3898 -4.3135 -4.2751 -4.2276 -4.2051 -4.1997 -4.1651 -4.1256 -4.1129 -4.0689 -4.0573 -4.0003 -3.9780 -3.9432 -3.8329 -3.8167 -3.7884 -3.7786 -3.7329 -3.7118 -3.6356 -3.6272 -3.6128 -3.5843 -3.5790 -3.5723 -3.5543 -3.4831 -3.4213 -3.3857 -3.3693 -3.3171 -3.2960 -3.2876 -3.2712 -3.2448 -3.1987 -3.1477 -3.0851 -3.0461 -3.0375 -3.0006 -2.9886 -2.9270 -2.8972 -2.8638 -2.8391 -2.8280 -2.8011 -2.7814 -2.7522 -2.6845 -2.6648 -2.6376 -2.6140 -2.5625 -2.5459 -2.5237 -2.5175 -2.4615 -2.4360 -2.4171 -2.4068 -2.3960 -2.3771 -2.3610 -2.3505 -2.3151 -2.2786 -2.2556 -2.1184 -2.0111 -1.5878 -1.3482 -1.2757 -0.9225 -0.7642 -0.1890 0.7588 1.3033 1.7835 2.0856 2.3049 2.7621 3.0612 3.3932 3.6386 4.2116 4.3537 4.6730 5.0760 5.3702 5.4812 5.8434 5.9458 6.0986 6.3174 6.4325 6.5374 6.9974 7.1352 7.3065 7.5442 7.8161 8.1710 8.3839 8.5219 8.5803 8.7572 8.8981 9.1906 9.2853 9.4581 9.6267 9.7394 9.9622 10.0217 10.1805 10.3297 10.5695 10.6714 10.7608 10.9064 11.1251 11.1977 11.4261 11.5669 11.6620 11.7971 11.8596 11.9733 12.0931 12.1310 12.2482 12.4402 12.5604 12.6956 12.7688 12.8779 13.0109 13.1087 13.1705 13.2782 13.4546 13.6238 13.7607 13.8840 14.0091 14.1252 14.1843 14.3731 14.5536 14.7474 14.8448 14.9524 15.0722 15.2486 15.3334 15.5547 15.7123 15.8417 15.9233 16.1051 16.2047 16.3180 16.5101 16.6100 16.7221 16.8337 17.0057 17.2389 17.3903 17.6558 17.7864 17.9692 18.0407 18.1190 18.2528 18.4810 18.5196 18.7575 18.8315 18.9510 19.1088 19.2954 19.4582 19.5937 19.7260 19.8793 19.9840 20.0668 20.1931 20.4232 20.5447 20.7218 20.8475 21.0056 21.1983 21.2871 21.3953 21.5166 21.6410 21.7244 21.8372 22.0738 -13.9618 -11.6476 -7.4128 -6.5404 -6.5198 -6.4114 -5.8254 -5.6763 -5.3811 -5.0218 -4.8480 -4.6960 -4.5989 -4.5882 -4.5680 -4.5028 -4.4325 -4.4216 -4.4027 -4.3899 -4.3120 -4.2751 -4.2282 -4.2056 -4.2000 -4.1659 -4.1246 -4.1130 -4.0699 -4.0574 -4.0002 -3.9782 -3.9436 -3.8333 -3.8164 -3.7891 -3.7778 -3.7339 -3.7135 -3.6354 -3.6269 -3.6128 -3.5835 -3.5788 -3.5723 -3.5564 -3.4837 -3.4233 -3.3857 -3.3705 -3.3154 -3.2960 -3.2857 -3.2722 -3.2442 -3.1965 -3.1496 -3.0841 -3.0464 -3.0374 -3.0000 -2.9894 -2.9272 -2.8965 -2.8640 -2.8389 -2.8273 -2.8013 -2.7819 -2.7521 -2.6842 -2.6642 -2.6376 -2.6143 -2.5624 -2.5456 -2.5236 -2.5178 -2.4616 -2.4363 -2.4170 -2.4081 -2.3957 -2.3766 -2.3600 -2.3506 -2.3161 -2.2783 -2.2555 -2.1164 -2.0135 -1.5875 -1.3448 -1.2780 -0.9138 -0.7703 -0.1875 0.7614 1.3009 1.7863 2.0838 2.3064 2.7666 3.0567 3.3980 3.6404 4.2105 4.3527 4.6672 5.0733 5.3697 5.4830 5.8444 5.9424 6.1038 6.3135 6.4334 6.5317 6.9996 7.1332 7.3115 7.5419 7.8140 8.1882 8.3870 8.5026 8.5662 8.7580 8.9079 9.1881 9.2867 9.4691 9.6204 9.7337 9.9640 10.0304 10.1653 10.3278 10.5714 10.6709 10.7686 10.8983 11.1231 11.1928 11.4228 11.5612 11.6612 11.7972 11.8661 11.9723 12.0966 12.1356 12.2497 12.4428 12.5663 12.6968 12.7659 12.8728 13.0128 13.1059 13.1730 13.2836 13.4630 13.6148 13.7614 13.8847 13.9985 14.1302 14.1911 14.3747 14.5542 14.7596 14.8422 14.9528 15.0867 15.2433 15.3290 15.5524 15.7125 15.8380 15.9035 16.1021 16.1999 16.3197 16.5073 16.6076 16.7139 16.8414 17.0239 17.2428 17.4134 17.6614 17.8115 17.9586 18.0202 18.1290 18.2507 18.4624 18.5069 18.7499 18.8179 18.9552 19.1035 19.2993 19.4679 19.5973 19.7348 19.8768 19.9762 20.0662 20.2135 20.4235 20.5569 20.7355 20.8434 21.0000 21.1834 21.2918 21.4063 21.5289 21.6444 21.7178 21.8336 22.0573 -13.9656 -11.6416 -7.4126 -6.5433 -6.5157 -6.4105 -5.8216 -5.6771 -5.3738 -5.0129 -4.8551 -4.6827 -4.6020 -4.5891 -4.5625 -4.5047 -4.4337 -4.4245 -4.4014 -4.3887 -4.3212 -4.2741 -4.2284 -4.2099 -4.1983 -4.1631 -4.1164 -4.1124 -4.0836 -4.0584 -3.9996 -3.9908 -3.9375 -3.8319 -3.8139 -3.7953 -3.7758 -3.7341 -3.7164 -3.6389 -3.6281 -3.6077 -3.5833 -3.5792 -3.5657 -3.5636 -3.4853 -3.4149 -3.3940 -3.3769 -3.3120 -3.2970 -3.2884 -3.2645 -3.2347 -3.2053 -3.1395 -3.0869 -3.0534 -3.0286 -2.9952 -2.9914 -2.9246 -2.8869 -2.8701 -2.8561 -2.8275 -2.8013 -2.7761 -2.7569 -2.6807 -2.6633 -2.6375 -2.6062 -2.5667 -2.5528 -2.5254 -2.5150 -2.4619 -2.4358 -2.4277 -2.4107 -2.4045 -2.3717 -2.3561 -2.3296 -2.3121 -2.2814 -2.2502 -2.1343 -1.9906 -1.5717 -1.3887 -1.2193 -1.0531 -0.7024 -0.1938 0.7347 1.3134 1.7748 2.0826 2.3137 2.7799 3.0366 3.4094 3.6533 4.2149 4.3413 4.6461 5.1417 5.3322 5.4985 5.7563 6.0258 6.0340 6.2766 6.4282 6.6870 6.9329 7.1598 7.2635 7.4712 8.0230 8.0850 8.2954 8.5052 8.5548 8.7353 8.8398 9.1314 9.2357 9.5772 9.8128 9.8332 9.9964 10.0899 10.2465 10.4222 10.5767 10.6690 10.7366 11.0575 11.1378 11.2027 11.2840 11.4867 11.6530 11.7982 11.8713 11.9017 12.0005 12.0667 12.2245 12.3301 12.6011 12.7379 12.7457 12.9225 13.0488 13.0917 13.1360 13.4319 13.5173 13.6026 13.7763 13.8981 13.9571 14.1276 14.3192 14.3863 14.4907 14.7706 14.8304 14.8737 15.0784 15.2127 15.2696 15.4552 15.6711 15.7931 15.8221 16.0888 16.2038 16.2786 16.4409 16.7305 16.9267 17.0229 17.1325 17.2699 17.3635 17.5158 17.6218 17.7818 17.8246 18.2128 18.3761 18.5398 18.6321 18.7468 18.8957 18.9526 19.0285 19.4080 19.4540 19.5254 19.6605 19.8191 20.0868 20.2295 20.2673 20.3378 20.4743 20.7707 20.9510 21.0439 21.1130 21.1729 21.2292 21.4114 21.6229 21.7384 21.8379 22.0065 -13.9659 -11.6584 -7.8355 -6.9141 -6.7713 -6.0623 -5.6299 -5.2142 -5.0577 -5.0528 -4.9020 -4.8749 -4.8412 -4.7475 -4.6773 -4.6351 -4.5937 -4.4881 -4.4451 -4.4060 -4.3776 -4.3284 -4.2616 -4.1622 -4.1584 -4.1238 -4.1033 -4.0551 -4.0224 -3.9439 -3.9420 -3.9170 -3.8798 -3.8171 -3.8042 -3.7548 -3.7121 -3.7000 -3.6493 -3.5803 -3.5233 -3.5002 -3.4851 -3.4736 -3.4076 -3.3919 -3.3789 -3.3726 -3.3559 -3.3382 -3.2957 -3.2910 -3.2598 -3.2167 -3.2084 -3.1862 -3.1395 -3.0885 -3.0782 -3.0732 -3.0209 -3.0164 -2.9952 -2.9053 -2.8955 -2.8554 -2.8440 -2.8134 -2.7850 -2.7582 -2.7520 -2.7351 -2.7169 -2.6867 -2.6549 -2.6101 -2.5777 -2.5719 -2.5285 -2.4919 -2.4432 -2.3394 -2.3386 -2.3197 -2.3112 -2.2986 -2.2418 -2.2371 -2.2011 -1.8163 -1.4944 -1.1464 -1.0602 -0.8457 -0.8369 -0.5331 -0.1595 -0.1430 0.4778 0.9759 1.3941 1.4795 2.4628 3.0980 3.5908 4.0228 4.7795 5.0336 5.1046 5.2537 5.5191 5.7950 5.8997 6.0962 6.3793 6.4310 6.6738 6.7915 6.9930 7.0074 7.4795 7.5755 7.6316 7.9127 7.9467 8.1331 8.3873 8.4864 8.5454 8.7629 8.8388 8.9470 9.1701 9.3077 9.5140 9.7325 9.7764 9.9072 10.0638 10.1207 10.2800 10.4646 10.5479 11.0001 11.0114 11.1492 11.3990 11.4195 11.6650 11.8604 12.1146 12.1388 12.3124 12.4024 12.5702 12.7131 12.8107 12.9241 13.0877 13.3262 13.3968 13.6179 14.0498 14.1956 14.3295 14.5440 14.6500 14.7581 14.8526 14.8718 15.1540 15.2838 15.5326 15.7000 15.8072 15.8234 16.0594 16.1130 16.1206 16.1422 16.3094 16.5714 16.7110 16.9189 16.9832 17.1260 17.1459 17.4108 17.5487 17.7234 17.7375 17.8702 17.9759 18.1514 18.2609 18.4458 18.4776 18.6528 18.6627 18.7851 18.8152 19.0926 19.1657 19.1944 19.2365 19.4172 19.4315 19.5141 19.6346 19.7370 19.8215 19.8870 20.1337 20.1869 20.2150 20.5292 20.6882 20.8169 20.8347 20.9675 21.0841 21.1273 21.2855 21.3246 -13.9607 -11.6546 -7.2913 -7.2784 -6.3648 -6.2772 -5.7038 -5.5016 -5.1707 -5.1383 -4.8074 -4.7028 -4.6964 -4.6564 -4.6302 -4.5637 -4.5377 -4.4753 -4.3922 -4.3329 -4.3128 -4.3013 -4.2526 -4.2231 -4.2081 -4.1478 -4.1005 -4.0694 -4.0235 -3.9941 -3.9856 -3.9580 -3.9441 -3.8309 -3.8043 -3.7416 -3.7397 -3.7138 -3.6962 -3.6620 -3.5809 -3.5692 -3.5431 -3.5295 -3.5097 -3.4648 -3.4500 -3.4099 -3.3808 -3.3579 -3.3173 -3.3023 -3.2980 -3.2719 -3.2352 -3.1903 -3.1549 -3.0680 -3.0595 -3.0462 -3.0079 -2.9841 -2.9547 -2.9363 -2.8831 -2.8627 -2.8330 -2.8165 -2.7921 -2.7788 -2.7567 -2.6955 -2.6878 -2.6591 -2.6342 -2.5984 -2.5793 -2.5601 -2.5299 -2.4792 -2.4425 -2.3807 -2.3612 -2.3557 -2.3474 -2.2925 -2.2876 -2.2675 -2.2551 -1.7454 -1.6269 -1.5612 -1.4156 -1.0877 -1.0060 -0.4744 0.1109 0.4734 0.7189 1.0417 1.4575 2.2951 2.7365 2.7714 3.5830 4.2688 4.4913 4.8623 5.0454 5.3144 5.4158 5.5688 5.6808 5.8722 6.0967 6.3827 6.8670 6.9439 7.0427 7.2350 7.3864 7.4617 7.7548 7.7654 8.2153 8.4291 8.4577 8.6692 8.8380 8.9754 9.0572 9.1519 9.3714 9.4936 9.7065 9.8867 9.9871 10.0417 10.1329 10.2960 10.4826 10.7238 10.8323 10.9278 11.0846 11.1500 11.2236 11.5795 11.7256 11.8683 11.9990 12.1686 12.2591 12.5365 12.7124 12.7895 13.0051 13.2532 13.3347 13.3750 13.3882 13.5484 13.6396 13.7420 13.8763 14.0472 14.1488 14.4200 14.6674 14.7770 14.8562 14.9363 15.1063 15.2281 15.3517 15.5612 15.6451 15.7169 15.9135 16.0037 16.2565 16.3323 16.4758 16.5966 16.7320 16.8440 17.0368 17.1211 17.2778 17.2978 17.4658 17.7063 17.7466 17.8653 17.9162 18.1908 18.3515 18.4493 18.6110 18.7446 18.8872 19.0096 19.0955 19.2154 19.3956 19.5499 19.6494 19.8948 19.9905 20.1821 20.3761 20.4580 20.5508 20.6430 20.7500 20.8010 20.9493 21.0558 21.1890 21.2335 21.2879 21.4312 21.5225 21.5830</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 1.00051 1.02011 1.03539 0.67536 0.52239 0.08584 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00029 1.00179 1.00643 1.03319 0.99252 0.73039 0.03028 -0.00026 -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 1.00034 1.00161 1.00651 1.03306 0.99620 0.73598 0.02983 -0.00023 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00007 1.00061 1.03545 0.98506 0.85985 -0.03532 -0.01969 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00008 1.00077 1.03544 0.98584 0.86458 -0.03545 -0.01956 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00026 1.00712 1.02357 0.95188 0.05039 -0.00091 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00032 1.00823 1.02331 0.95154 0.04467 -0.00085 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00030 1.00082 1.01690 1.01981 0.77792 0.75706 0.01786 -0.00027 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00001 1.00046 1.00703 0.99442 -0.01718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00001 1.00044 1.00771 0.99472 -0.01670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00109 1.01589 -0.02610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00007 1.00124 1.01708 -0.02768 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00044 1.01322 -0.02849 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00045 1.01562 -0.02948 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00130 1.02811 -0.03544 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00144 1.02853 -0.03540 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00001 1.00091 1.00155 1.00443 -0.02293 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00005 1.01737 1.02954 0.98111 0.93439 -0.03538 -0.00536 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00021 1.00898 1.03244 -0.02920 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00021 1.00938 1.03224 -0.02978 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00018 1.03341 0.76014 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00002 1.00017 1.03119 0.78132 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00073 1.01559 0.51432 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00346 1.01420 0.97102 0.95603 0.00276 -0.00046 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00957 1.02608 -0.03364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="54"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="75"
                          units="nonsi2:ev.angstrom-1">-0.000556 0.000746 0.070316 -0.005300 0.003884 0.076628 0.003770 -0.006317 0.074203 0.009375 0.004084 0.101945 -0.001528 -0.000775 -0.105911 -0.051732 0.032508 -0.065816 0.000625 -0.061272 -0.070520 0.048482 0.026189 -0.063412 0.001971 0.001496 -0.062271 -0.014289 0.012691 -0.007447 0.001559 -0.012579 0.005294 0.012433 0.006813 0.001553 -0.146631 -0.026827 -0.318035 0.079214 0.109575 -0.272373 0.177235 0.037573 -0.311146 -0.034636 -0.030413 0.066002 0.233028 1.695065 0.063455 -0.313020 -1.792441 0.817534 -0.002444 -0.000837 0.071466 -0.005744 0.005886 0.077836 0.004788 -0.007855 0.075177 0.008940 0.003943 0.103760 -0.001809 -0.001429 -0.106403 -0.050769 0.032131 -0.069714 0.000560 -0.060136 -0.073182 0.047097 0.025892 -0.066995 0.002666 -0.000145 -0.070700 -0.014724 0.013817 -0.009792 0.001310 -0.015245 0.002543 0.013471 0.008597 -0.003719 -0.112816 -0.022003 -0.277141 0.071711 0.094190 -0.253237 0.145526 0.034588 -0.269266 -0.029865 -0.018996 0.088853 0.300488 1.383444 0.019004 -0.378388 -1.475841 0.761511 -0.006102 -0.004400 0.075398 -0.005411 0.012718 0.082921 0.008373 -0.010720 0.078489 0.008153 0.005283 0.108649 -0.001371 -0.002245 -0.106908 -0.047174 0.032197 -0.079224 0.001068 -0.055883 -0.079123 0.044195 0.026734 -0.075169 0.004294 -0.004580 -0.103103 -0.016063 0.017927 -0.017264 0.000981 -0.021313 -0.005044 0.019429 0.015584 -0.020289 -0.027953 -0.006132 -0.173680 0.051970 0.051468 -0.203983 0.054815 0.028098 -0.165559 -0.014390 0.012957 0.147343 0.463729 0.626191 -0.117001 -0.538542 -0.723882 0.653551 -0.011500 -0.013694 0.075378 -0.000484 0.020918 0.088502 0.015172 -0.013658 0.077136 0.002802 0.004337 0.109634 0.000761 -0.005137 -0.105932 -0.040241 0.030478 -0.092321 -0.000643 -0.050467 -0.083102 0.039390 0.027812 -0.085031 0.009720 -0.013469 -0.188128 -0.014214 0.021571 -0.039812 -0.000751 -0.033741 -0.017870 0.027285 0.027844 -0.062613 0.122798 0.026530 -0.015630 0.018483 -0.011669 -0.154233 -0.103315 0.014361 -0.009045 0.015876 0.063011 0.207782 0.724529 -0.260917 -0.304078 -0.805668 0.165891 0.599365 -0.015374 -0.014514 0.074789 -0.000612 0.024235 0.089113 0.017913 -0.014346 0.077948 0.001342 0.003684 0.110108 -0.000502 -0.005630 -0.107579 -0.035862 0.030216 -0.103058 0.000524 -0.046003 -0.094138 0.035764 0.027150 -0.096624 0.007273 -0.004083 -0.162428 -0.021204 0.018827 -0.030956 0.000126 -0.031875 -0.011809 0.033266 0.023208 -0.051929 0.106765 0.034253 0.000681 0.002284 -0.003942 -0.129675 -0.080719 0.007035 -0.000107 0.021831 0.050284 0.207632 0.581417 -0.233719 -0.351323 -0.654233 0.135217 0.579356 -0.021192 -0.015887 0.070565 -0.001810 0.031398 0.090674 0.024696 -0.018789 0.080872 0.001626 0.002685 0.110875 -0.003081 -0.008481 -0.112199 -0.020256 0.029029 -0.133485 0.007145 -0.033384 -0.125717 0.026901 0.023692 -0.132213 0.000662 0.027986 -0.078076 -0.040316 0.005811 -0.003076 0.003798 -0.024316 0.004275 0.050542 0.005853 -0.020900 0.051489 0.050361 0.044372 -0.040663 0.024372 -0.069662 -0.011881 -0.016259 -0.000721 0.036421 0.011874 0.180970 0.089498 -0.230305 -0.477867 -0.153578 0.134360 0.571313 -0.016525 -0.011665 0.055446 -0.004885 0.034703 0.091865 0.025547 -0.023747 0.086879 0.005267 0.005815 0.103769 -0.012718 -0.018369 -0.126801 0.011321 0.029519 -0.191282 0.023057 -0.010694 -0.181774 0.012055 0.020905 -0.208141 -0.024581 0.080221 0.083581 -0.062514 -0.023674 0.048791 0.013148 -0.001927 0.030013 0.061693 -0.041298 0.022363 -0.090108 0.055132 0.054097 -0.109670 0.098080 -0.003048 0.152519 -0.075604 -0.113497 0.067969 -0.053806 0.037658 -0.655697 -0.345660 -0.824141 0.604122 0.282069 1.034221 -0.016723 -0.010841 0.053876 -0.006864 0.036661 0.093508 0.026046 -0.025403 0.089575 0.007069 0.007122 0.103565 -0.015955 -0.019658 -0.123976 0.015915 0.030045 -0.199620 0.026156 -0.006030 -0.196473 0.008318 0.019164 -0.220876 -0.018855 0.072902 0.096721 -0.051417 -0.024377 0.048132 0.007391 0.003666 0.031095 0.048877 -0.034246 0.025689 -0.098919 0.040592 0.058472 -0.096588 0.112004 0.002344 0.174106 -0.077954 -0.126864 0.044970 -0.056756 0.026271 -0.653367 -0.317846 -0.866342 0.599839 0.250954 1.104903 -0.015779 -0.009036 0.050821 -0.013995 0.038755 0.095785 0.027912 -0.032730 0.095177 0.017272 0.009162 0.101351 -0.023106 -0.024966 -0.117091 0.029776 0.031466 -0.224197 0.036704 0.003642 -0.243079 -0.003244 0.010643 -0.259378 0.000912 0.048343 0.139002 -0.018053 -0.027621 0.041514 -0.009556 0.015968 0.026262 0.012565 -0.015465 0.036314 -0.125764 -0.006718 0.044781 -0.048032 0.184048 -0.015974 0.277350 -0.117522 -0.231424 -0.026514 -0.061070 -0.020605 -0.674677 -0.235682 -0.711326 0.556228 0.188782 1.192067 -0.024084 -0.008210 0.052646 -0.020760 0.045880 0.094237 0.036245 -0.038082 0.094018 0.029802 0.009343 0.097140 -0.029731 -0.029375 -0.102597 0.050532 0.040809 -0.271520 0.058598 0.021476 -0.340145 -0.025816 -0.004308 -0.323128 0.037152 -0.000015 0.218743 0.052185 -0.041377 0.003837 -0.047998 0.045795 -0.002741 -0.074892 0.017631 0.037853 -0.212399 -0.118199 -0.077382 0.029014 0.419253 -0.166759 0.720757 -0.380517 -0.815576 -0.151520 -0.068655 -0.165843 -0.824954 0.002118 0.851839 0.397867 0.086432 0.815380 -0.028287 -0.008823 0.054703 -0.019024 0.047770 0.091278 0.037882 -0.035391 0.092239 0.027298 0.008432 0.096638 -0.028673 -0.026385 -0.104332 0.045730 0.044519 -0.279784 0.058975 0.021042 -0.353680 -0.025318 -0.003485 -0.319243 0.100829 -0.003836 0.015384 0.049272 -0.030514 -0.021542 -0.068452 0.030444 -0.057884 -0.079927 0.041898 -0.008602 -0.042594 -0.054800 -0.010047 0.101062 0.099967 0.051979 0.320613 -0.082321 -0.306803 -0.163615 -0.067242 -0.189019 -0.524021 -0.000319 0.693679 0.238249 0.019046 0.555037 -0.031625 -0.011088 0.057681 -0.014911 0.047415 0.088082 0.040385 -0.032623 0.090691 0.024248 0.005263 0.097057 -0.026084 -0.023967 -0.103893 0.041345 0.046628 -0.289460 0.060188 0.019971 -0.368832 -0.024073 -0.004715 -0.311374 0.226678 -0.016642 -0.316710 0.047232 -0.019534 -0.054955 -0.103978 0.007638 -0.131981 -0.088133 0.078020 -0.066011 0.173396 0.027468 0.073597 0.197092 -0.337301 0.314100 -0.215632 0.314722 0.307360 -0.165688 -0.064420 -0.230942 -0.241276 -0.015523 0.584627 0.100838 -0.021314 0.260964 -0.031714 -0.011322 0.057599 -0.016166 0.046993 0.088956 0.039491 -0.033709 0.091265 0.024247 0.005212 0.097393 -0.027027 -0.024944 -0.103730 0.041457 0.045778 -0.287516 0.059461 0.019477 -0.366092 -0.024779 -0.005026 -0.312404 0.201328 -0.013894 -0.254776 0.047652 -0.022215 -0.048854 -0.098229 0.010395 -0.119071 -0.086993 0.071290 -0.056429 0.136833 0.013185 0.061052 0.179417 -0.262103 0.270102 -0.126149 0.248811 0.211860 -0.165475 -0.065275 -0.223978 -0.279515 -0.012228 0.595261 0.126160 -0.010424 0.299363 -0.030443 -0.010507 0.057568 -0.014721 0.046427 0.088269 0.039197 -0.032052 0.091683 0.023125 0.005512 0.098014 -0.025596 -0.022286 -0.125301 0.057408 0.036804 -0.340655 0.056656 0.036981 -0.388188 -0.029193 -0.007032 -0.328022 0.073897 -0.023162 -0.045458 0.038020 0.015898 -0.003878 -0.009071 0.016191 -0.055503 -0.059047 0.017277 -0.041157 0.106050 0.011852 0.059605 0.091005 -0.156419 0.216319 -0.116283 0.158408 0.210909 -0.079658 -0.035900 -0.229580 -0.205262 -0.033028 0.445327 0.083916 -0.024964 0.290047 -0.028284 -0.010839 0.060731 -0.011701 0.041708 0.089062 0.035838 -0.028717 0.095828 0.017151 0.003609 0.102832 -0.021271 -0.016540 -0.189681 0.113099 0.000729 -0.517875 0.044696 0.093272 -0.457099 -0.046816 -0.016652 -0.371918 -0.288576 -0.035636 0.519731 0.010649 0.114903 0.122449 0.242226 0.038722 0.115359 0.022061 -0.143283 0.001763 0.005548 0.002565 0.067235 -0.169976 0.116178 0.087948 -0.091142 -0.116654 0.196840 0.191250 0.059503 -0.216906 -0.037272 -0.061193 0.046364 0.012520 -0.041675 0.247337 -0.027760 -0.010873 0.063393 -0.010439 0.040491 0.087755 0.035439 -0.027520 0.093697 0.015953 0.003087 0.103105 -0.032965 -0.014955 -0.199419 0.083117 0.021380 -0.451732 0.054740 0.060188 -0.403403 -0.022876 -0.009869 -0.348810 -0.176042 -0.004962 0.391651 0.003587 0.042491 0.083727 0.131393 0.035298 0.094254 0.025018 -0.090145 0.060923 -0.035046 -0.001707 0.071866 -0.136453 0.091406 0.112885 -0.072300 -0.092646 0.229034 0.176750 0.049037 -0.170612 0.001820 -0.041138 -0.047608 -0.013935 -0.049565 0.229294 -0.026631 -0.011711 0.075985 -0.007490 0.036047 0.088708 0.032433 -0.023910 0.090995 0.011550 0.001606 0.107525 -0.067235 -0.011172 -0.224715 0.013637 0.069032 -0.281503 0.080546 -0.019079 -0.263281 0.038346 0.004710 -0.283900 0.161168 0.088294 0.064382 0.001676 -0.196131 -0.060061 -0.188373 0.053983 0.029098 0.042605 0.056378 0.201583 -0.128569 -0.006466 0.106231 -0.056174 0.027037 0.197889 -0.030546 -0.031457 0.322888 0.113936 0.025117 0.022617 0.069912 -0.014399 -0.369728 -0.060791 -0.047879 0.175288 -0.028366 -0.011813 0.075880 -0.007008 0.037436 0.089560 0.032672 -0.022580 0.091529 0.008842 0.001643 0.111370 -0.038110 0.001175 -0.194787 -0.011351 0.056004 -0.217060 0.051637 -0.034206 -0.210460 0.050885 0.018096 -0.194623 0.002580 0.007254 0.025524 0.056972 -0.036797 -0.043525 -0.033222 0.015566 0.040656 -0.003224 0.028536 0.140897 -0.128587 -0.037824 0.066618 -0.003087 0.087938 -0.013433 0.069310 -0.045728 0.056557 0.021885 0.020666 0.092996 0.003391 -0.043290 -0.001441 -0.045219 -0.042074 0.083743 -0.028762 -0.012016 0.075494 -0.006799 0.037683 0.089434 0.032801 -0.022402 0.091309 0.008132 0.001503 0.112342 -0.029378 0.004542 -0.186454 -0.018280 0.051977 -0.198517 0.043206 -0.038624 -0.195325 0.054047 0.021557 -0.169446 -0.045208 -0.018364 0.016311 0.071993 0.012299 -0.041053 0.013862 0.002613 0.043116 -0.016383 0.021729 0.120479 -0.129727 -0.045995 0.054806 0.015524 0.110582 -0.079485 0.107941 -0.055652 -0.026485 -0.007546 0.019148 0.120114 -0.026798 -0.053892 0.116627 -0.038625 -0.036688 0.056733 -0.029230 -0.011934 0.074557 -0.006480 0.038015 0.089331 0.033125 -0.021900 0.092209 0.007288 0.001227 0.113451 -0.003086 0.003640 -0.162895 -0.023400 0.040728 -0.151422 0.020662 -0.037943 -0.155152 0.051524 0.032120 -0.152482 -0.027922 0.012388 -0.079389 -0.006734 0.022361 0.027590 0.020833 -0.019386 0.037983 0.030884 0.007687 0.020347 0.026929 0.038665 0.053474 0.014106 -0.089370 0.015439 -0.043661 0.040066 0.007823 -0.003018 0.010006 0.104821 -0.021900 -0.036292 0.018684 -0.039921 -0.030077 0.045631 -0.029289 -0.012060 0.074653 -0.006577 0.037880 0.089171 0.033039 -0.022012 0.092105 0.007166 0.001091 0.113478 -0.001071 0.003405 -0.161366 -0.023881 0.039804 -0.147913 0.019036 -0.038040 -0.152309 0.051266 0.032700 -0.151381 -0.027596 0.014107 -0.085655 -0.012684 0.023432 0.033213 0.021833 -0.020811 0.037774 0.033564 0.006448 0.012958 0.039138 0.044197 0.053952 0.013898 -0.103089 0.022212 -0.055049 0.047560 0.010245 -0.001699 0.009385 0.102852 -0.022038 -0.033697 0.012336 -0.039055 -0.030302 0.043677 -0.029092 -0.012465 0.074985 -0.006257 0.037196 0.089301 0.033166 -0.022153 0.092290 0.007200 0.000323 0.114240 0.008019 -0.000081 -0.130742 -0.016616 0.033075 -0.125146 0.014057 -0.027145 -0.141459 0.041138 0.031391 -0.151487 0.014707 0.012919 -0.002453 -0.032097 0.004793 0.054950 -0.010074 -0.005715 0.023794 0.032226 0.007545 -0.034946 0.023939 0.014562 -0.009510 0.006504 -0.048168 0.016191 -0.023285 0.021978 -0.005029 -0.002315 0.005263 0.062557 -0.018354 -0.022546 0.033989 -0.042865 -0.030773 0.038473 -0.029181 -0.012494 0.074724 -0.006108 0.036771 0.088982 0.033071 -0.021810 0.092109 0.006829 -0.000301 0.114439 0.019107 -0.004427 -0.091646 -0.007174 0.024718 -0.095713 0.007602 -0.011599 -0.128172 0.026856 0.029725 -0.152839 0.066273 0.006587 0.103036 -0.056088 -0.024709 0.084795 -0.049890 0.013989 0.004045 0.027289 0.012032 -0.095836 0.001060 -0.026506 -0.090886 -0.001717 0.029595 0.009377 0.014869 -0.018044 -0.027322 0.001248 0.004969 0.007781 -0.015904 -0.008971 0.070970 -0.038144 -0.029524 0.032157 -0.029171 -0.012439 0.074679 -0.006280 0.037016 0.088881 0.032930 -0.021923 0.091896 0.006934 0.000052 0.114182 0.015184 -0.002794 -0.105414 -0.010535 0.027654 -0.106072 0.009667 -0.017021 -0.132930 0.031777 0.030427 -0.152523 0.046662 0.008529 0.066406 -0.046926 -0.014219 0.074834 -0.035193 0.006340 0.011504 0.027682 0.011425 -0.073102 0.009872 -0.012131 -0.060687 0.000940 0.002553 0.010225 0.000500 -0.003156 -0.018646 -0.000145 0.005137 0.027179 -0.016359 -0.016470 0.058682 -0.037541 -0.028978 0.030908 -0.029636 -0.012661 0.075625 -0.006849 0.036360 0.089689 0.032102 -0.021987 0.092234 0.006311 -0.000355 0.113059 0.003499 -0.002872 -0.074771 -0.009821 0.034540 -0.099908 0.019285 -0.017832 -0.122752 0.026735 0.024033 -0.115001 0.013741 -0.020574 0.040041 -0.002322 0.016358 0.016349 0.002923 0.017236 -0.018677 -0.015827 -0.004946 -0.032371 0.010945 -0.016384 -0.018421 0.006544 0.005180 0.032299 -0.000806 0.002485 -0.000144 -0.012716 -0.005029 -0.008672 -0.002181 -0.006851 -0.004277 -0.041926 -0.026703 0.035696 -0.029186 -0.012967 0.076165 -0.006460 0.035841 0.090091 0.032315 -0.022200 0.092423 0.006661 -0.000735 0.112643 -0.000979 -0.003176 -0.060994 -0.008833 0.037522 -0.097102 0.024285 -0.018438 -0.118253 0.024990 0.020988 -0.098136 -0.001761 -0.035018 0.027705 0.016679 0.028842 -0.010512 0.020638 0.021409 -0.030331 -0.037636 -0.013576 -0.012029 0.012695 -0.019212 0.001712 0.008311 0.006869 0.041271 -0.000871 0.006168 0.008829 -0.018657 -0.008255 -0.023702 0.003024 -0.001386 -0.032579 -0.045217 -0.022676 0.032800 -0.029255 -0.013122 0.076564 -0.006732 0.036118 0.089979 0.032125 -0.022539 0.092647 0.006563 -0.000430 0.113327 -0.008512 -0.000040 -0.064107 -0.011057 0.041544 -0.093403 0.028520 -0.024518 -0.100640 0.028568 0.021428 -0.090085 -0.003041 0.000817 -0.000644 -0.000085 0.006093 -0.017039 0.010694 0.000978 -0.016013 -0.008448 -0.010021 0.019228 0.003191 0.001302 0.002106 -0.011798 0.009157 0.022350 0.008623 -0.007268 -0.000997 0.001155 -0.007847 -0.049653 0.002210 -0.006653 -0.003797 -0.042722 -0.025000 0.020177 -0.029091 -0.013524 0.076522 -0.006652 0.035882 0.089548 0.032156 -0.023020 0.092346 0.006668 -0.000552 0.113164 -0.013416 0.001764 -0.066969 -0.012347 0.043906 -0.091344 0.031527 -0.028826 -0.089421 0.031246 0.021373 -0.085216 -0.003649 0.024685 -0.017766 -0.013364 -0.008713 -0.021067 0.003579 -0.014894 -0.007535 0.008761 -0.007465 0.041027 -0.001374 0.013458 0.002544 -0.024905 0.013564 0.006028 0.015980 -0.017089 -0.006010 0.013409 -0.009910 -0.065045 0.004121 -0.007883 0.015942 -0.042647 -0.022757 0.013250 -0.029354 -0.013480 0.076344 -0.007609 0.035940 0.089744 0.031518 -0.023594 0.092495 0.006549 -0.000453 0.113760 -0.013411 0.005897 -0.061900 -0.016112 0.038831 -0.081340 0.027091 -0.029132 -0.081383 0.035727 0.022210 -0.087079 0.003179 0.012132 -0.023216 0.012370 -0.021554 -0.021405 -0.011697 -0.007899 0.000521 -0.002757 0.007680 0.010241 0.006219 0.011804 -0.001098 -0.011930 -0.003376 -0.014296 -0.008923 -0.005203 0.005911 0.007718 0.002769 -0.035630 0.010415 -0.008931 0.012228 -0.038994 -0.023643 0.006102 -0.028732 -0.013005 0.075559 -0.007705 0.036380 0.089636 0.031732 -0.023748 0.092310 0.007196 -0.000025 0.114139 -0.012466 0.011293 -0.056543 -0.019581 0.033425 -0.070201 0.022898 -0.029117 -0.072434 0.042025 0.023577 -0.089895 0.012465 -0.002065 -0.030252 0.040721 -0.037534 -0.024060 -0.029975 0.000575 0.009728 -0.018692 0.023192 -0.023272 0.016496 0.009128 -0.005831 0.001498 -0.026752 -0.035987 -0.037203 0.007858 0.018819 -0.000366 0.016255 0.006263 0.020028 -0.002085 0.007944 -0.040337 -0.027351 -0.005924 -0.027974 -0.012706 0.075186 -0.008381 0.036016 0.089254 0.031184 -0.024544 0.092873 0.008109 0.000328 0.115122 -0.008189 0.009191 -0.064086 -0.018573 0.031859 -0.073217 0.019190 -0.027368 -0.071549 0.041228 0.024523 -0.090547 -0.014745 -0.000604 -0.006965 0.017869 -0.014760 -0.009674 -0.004150 -0.008146 0.009107 0.000366 0.007089 -0.028179 -0.010316 -0.000694 -0.010836 0.009761 -0.010926 -0.038858 -0.011639 0.003750 0.000004 -0.002130 0.009216 0.016780 0.017816 0.005205 0.011271 -0.039427 -0.027428 -0.015686 -0.027057 -0.012515 0.074393 -0.008403 0.035738 0.089298 0.031225 -0.024995 0.093417 0.008940 0.000418 0.115888 -0.003240 0.006853 -0.072384 -0.017167 0.030270 -0.076585 0.015700 -0.025550 -0.070919 0.040625 0.025631 -0.091031 -0.042772 0.001209 0.016646 -0.007003 0.006898 0.004373 0.022442 -0.016511 0.007192 0.021613 -0.009113 -0.033944 -0.036659 -0.010359 -0.014940 0.016889 0.005117 -0.042339 0.015047 0.000194 -0.021125 -0.002714 -0.001810 0.028135 0.020065 0.014377 0.014671 -0.047530 -0.025853 -0.020747 -0.026560 -0.012477 0.072749 -0.008918 0.035456 0.088980 0.031195 -0.025669 0.092555 0.009803 0.000361 0.114778 -0.002802 0.001294 -0.080516 -0.018359 0.034752 -0.076281 0.017748 -0.027857 -0.074970 0.040473 0.025675 -0.094751 -0.022463 -0.000608 0.005424 -0.025427 0.009619 0.014050 0.012640 -0.011384 0.002130 0.024908 -0.009285 -0.015274 -0.022058 -0.005313 -0.002237 0.012499 -0.010211 -0.018672 0.004556 0.006127 -0.014653 -0.001304 -0.007860 0.027555 0.026930 0.027696 -0.016537 -0.052862 -0.030317 -0.024330 -0.025176 -0.011140 0.068756 -0.009871 0.035867 0.088943 0.031015 -0.025948 0.091787 0.011239 0.000842 0.113145 -0.001808 -0.014618 -0.105231 -0.022087 0.050496 -0.075623 0.024533 -0.034188 -0.087976 0.040197 0.026726 -0.105359 0.037414 -0.008088 -0.030835 -0.073394 0.016823 0.045397 -0.021005 0.003949 -0.013512 0.037395 -0.011585 0.036856 0.020762 0.007051 0.033075 0.003541 -0.057024 0.049506 -0.026429 0.024692 0.005972 0.003551 -0.024105 0.024709 0.043122 0.070144 -0.106682 -0.073000 -0.049892 -0.032928 -0.023373 -0.008619 0.061451 -0.011659 0.036006 0.087269 0.030347 -0.026057 0.088892 0.013881 0.001326 0.109026 0.001316 -0.047563 -0.157995 -0.029301 0.082420 -0.075837 0.038210 -0.047737 -0.113902 0.039193 0.028512 -0.123662 0.159593 -0.023851 -0.107087 -0.166245 0.024582 0.104597 -0.093467 0.033786 -0.038010 0.057320 -0.011128 0.143160 0.099157 0.027592 0.075267 -0.017991 -0.125889 0.158710 -0.082721 0.057085 0.043928 0.011050 -0.055939 0.025998 0.078247 0.131397 -0.224126 -0.103559 -0.075924 -0.057677 -0.024331 -0.009828 0.064509 -0.011031 0.036141 0.087784 0.030517 -0.026083 0.090035 0.012487 0.001362 0.110909 -0.000761 -0.029551 -0.129545 -0.025631 0.065234 -0.076013 0.030638 -0.040142 -0.100500 0.039580 0.027685 -0.114845 0.091726 -0.014687 -0.066999 -0.116226 0.019148 0.072534 -0.053579 0.019758 -0.025556 0.045918 -0.010910 0.085470 0.058080 0.017866 0.053897 -0.006187 -0.091405 0.103509 -0.053498 0.039514 0.024016 0.005316 -0.039608 0.025751 0.064115 0.101324 -0.163862 -0.087133 -0.065817 -0.041094 -0.024180 -0.009657 0.064269 -0.011006 0.036245 0.087591 0.030608 -0.026025 0.089837 0.012722 0.001493 0.110621 -0.000720 -0.030157 -0.130481 -0.025641 0.065955 -0.076247 0.031113 -0.040314 -0.101315 0.039601 0.027684 -0.115372 0.094396 -0.015639 -0.067619 -0.116457 0.020323 0.073342 -0.054582 0.021030 -0.025892 0.045278 -0.010979 0.087385 0.058789 0.017211 0.053785 -0.006624 -0.089593 0.105776 -0.052488 0.038521 0.022632 0.005169 -0.039376 0.027733 0.065098 0.102458 -0.163257 -0.091074 -0.069179 -0.042790 -0.023576 -0.009413 0.064006 -0.010932 0.036182 0.087342 0.030872 -0.026219 0.089517 0.013608 0.001637 0.110201 -0.000460 -0.032452 -0.133038 -0.025659 0.067973 -0.076351 0.032681 -0.041179 -0.103383 0.039687 0.027316 -0.116365 0.102789 -0.021944 -0.067650 -0.119391 0.021908 0.077183 -0.058549 0.024960 -0.025643 0.043080 -0.013090 0.095524 0.060794 0.014431 0.053747 -0.008742 -0.086882 0.109158 -0.049212 0.035675 0.019892 0.007513 -0.039481 0.028167 0.058573 0.109114 -0.165631 -0.093076 -0.068536 -0.046677 -0.023627 -0.008970 0.062367 -0.011420 0.036426 0.087667 0.030600 -0.026104 0.089416 0.013580 0.001676 0.109741 -0.001063 -0.036988 -0.138753 -0.026886 0.072416 -0.077066 0.034852 -0.042950 -0.108198 0.038852 0.026828 -0.118560 0.115634 -0.028102 -0.069343 -0.125008 0.027060 0.083698 -0.067058 0.031882 -0.026194 0.037054 -0.013247 0.109561 0.064146 0.010255 0.054832 -0.015687 -0.078877 0.116442 -0.043765 0.026670 0.014640 0.008653 -0.040517 0.028285 0.064008 0.113678 -0.159756 -0.092865 -0.071137 -0.058778 -0.022993 -0.007714 0.059299 -0.011449 0.037045 0.087003 0.030904 -0.025380 0.088179 0.014432 0.002058 0.107984 -0.001005 -0.045499 -0.150783 -0.028484 0.081491 -0.079150 0.039953 -0.046164 -0.118375 0.038097 0.026150 -0.123001 0.143999 -0.039636 -0.073299 -0.132616 0.032127 0.097003 -0.081454 0.045019 -0.027762 0.027377 -0.016006 0.136478 0.072281 0.000913 0.052508 -0.027594 -0.062470 0.128209 -0.034716 0.013727 0.003989 0.011747 -0.041943 0.030124 0.063042 0.127518 -0.152552 -0.101519 -0.081236 -0.065855 -0.023300 -0.007155 0.055001 -0.011054 0.036702 0.086364 0.031428 -0.024416 0.086417 0.014276 0.000433 0.105427 -0.000410 -0.063721 -0.175169 -0.032792 0.097938 -0.083809 0.049108 -0.054594 -0.139216 0.036186 0.023155 -0.130017 0.198511 -0.063439 -0.081178 -0.151209 0.046447 0.124949 -0.113408 0.078146 -0.030838 0.004064 -0.020535 0.194917 0.087509 -0.019859 0.042318 -0.045994 -0.024549 0.145786 -0.014238 -0.017941 -0.019595 0.020388 -0.044947 0.036437 0.037905 0.134330 -0.158286 -0.086968 -0.075995 -0.059509 -0.023769 -0.006945 0.053647 -0.010748 0.037239 0.085826 0.031652 -0.023709 0.085686 0.013706 0.000434 0.104657 -0.001899 -0.060741 -0.167606 -0.032354 0.094031 -0.085435 0.047760 -0.052837 -0.137919 0.034254 0.021205 -0.126717 0.173675 -0.068345 -0.062859 -0.130967 0.055508 0.111712 -0.091509 0.079410 -0.024724 -0.009905 -0.026676 0.179208 0.072277 -0.031601 0.033971 -0.043839 0.004579 0.128544 0.009336 -0.036862 -0.042258 0.017843 -0.038404 0.041166 0.012207 0.122144 -0.136309 -0.067718 -0.068432 -0.040590 -0.024573 -0.007372 0.051997 -0.009820 0.037525 0.085652 0.032392 -0.023071 0.085131 0.012676 -0.000393 0.104016 -0.004071 -0.055637 -0.152806 -0.031315 0.085750 -0.088249 0.045260 -0.050213 -0.135043 0.030842 0.016864 -0.119733 0.128758 -0.075182 -0.030742 -0.096627 0.070365 0.090636 -0.052349 0.080974 -0.018400 -0.037103 -0.039158 0.152897 0.045805 -0.053381 0.017226 -0.038757 0.060271 0.095928 0.055291 -0.074223 -0.083814 0.010878 -0.025163 0.051081 -0.039408 0.088834 -0.112979 -0.027878 -0.036791 0.007202 -0.025657 -0.007809 0.047943 -0.006908 0.038838 0.083020 0.034976 -0.021089 0.081955 0.011348 -0.001419 0.100751 -0.006105 -0.044230 -0.125646 -0.028405 0.069103 -0.096636 0.040523 -0.044360 -0.131117 0.024719 0.008980 -0.106994 0.042149 -0.088032 0.030030 -0.023310 0.097450 0.048192 0.024139 0.083114 -0.000490 -0.092343 -0.064114 0.096719 -0.004451 -0.097725 -0.016330 -0.037726 0.170867 0.029261 0.147615 -0.146093 -0.168185 0.000946 0.004963 0.073129 -0.163721 0.011480 -0.105557 0.062211 0.030076 0.159955 -0.024846 -0.007439 0.050226 -0.008410 0.038150 0.084577 0.033637 -0.022115 0.083787 0.012241 -0.000773 0.102694 -0.004996 -0.050654 -0.140869 -0.029921 0.078749 -0.091676 0.043448 -0.047603 -0.133328 0.028382 0.013508 -0.114267 0.092425 -0.081807 -0.004422 -0.065772 0.081808 0.071558 -0.018652 0.081948 -0.011123 -0.060295 -0.048899 0.126585 0.023561 -0.072600 0.002287 -0.037680 0.109638 0.067490 0.095395 -0.104968 -0.119906 0.006845 -0.009574 0.060110 -0.089331 0.056802 -0.102253 0.003970 -0.014170 0.068530 -0.024868 -0.007847 0.049155 -0.008210 0.038750 0.083677 0.033670 -0.022407 0.083189 0.011995 -0.000107 0.102216 -0.008262 -0.042682 -0.129416 -0.027642 0.068967 -0.086940 0.038995 -0.044848 -0.119012 0.027611 0.013287 -0.111588 0.070967 -0.058593 -0.012194 -0.056720 0.068271 0.054800 -0.008785 0.057818 -0.009787 -0.041973 -0.038133 0.092938 0.030154 -0.052898 0.004470 -0.025564 0.073494 0.063005 0.071767 -0.073445 -0.089455 -0.001825 -0.013910 0.056381 -0.082822 0.049219 -0.093515 0.001512 -0.014935 0.062076 -0.024764 -0.009102 0.048365 -0.007707 0.039175 0.083375 0.034039 -0.023343 0.083495 0.011564 0.000651 0.103134 -0.016033 -0.022417 -0.099182 -0.021149 0.043731 -0.074442 0.028185 -0.038648 -0.080518 0.025757 0.012107 -0.102262 0.023252 -0.005275 -0.038180 -0.031494 0.035569 0.006608 0.013966 -0.002446 -0.010560 -0.001408 -0.012550 -0.000326 0.049712 0.004840 0.014384 0.008885 -0.023948 0.052114 0.001957 0.014509 -0.013601 -0.027429 -0.024359 0.049271 -0.062249 0.028220 -0.063695 -0.005084 -0.016715 0.042023 -0.025099 -0.009500 0.048351 -0.007838 0.039610 0.083373 0.033764 -0.023646 0.083838 0.010989 0.001042 0.103651 -0.019377 -0.014257 -0.087427 -0.018823 0.034263 -0.069901 0.023785 -0.036260 -0.065330 0.024637 0.011822 -0.098087 0.000793 0.015476 -0.047806 -0.021155 0.016354 -0.014240 0.021543 -0.026051 -0.008140 0.013294 -0.004605 -0.034665 0.058001 0.028267 0.014867 0.023044 -0.061202 0.050002 -0.023851 0.048036 0.015079 -0.036028 -0.026985 0.046413 -0.055280 0.022262 -0.052679 -0.002399 -0.014627 0.032701 -0.025117 -0.009401 0.048877 -0.007779 0.040064 0.083653 0.033663 -0.023318 0.084055 0.010792 0.001731 0.103991 -0.022575 -0.011725 -0.085487 -0.015593 0.031942 -0.075600 0.024361 -0.033506 -0.070472 0.024393 0.011535 -0.105582 -0.001920 0.011133 -0.005692 -0.001580 0.004609 -0.003696 0.013139 -0.023999 0.003763 0.005018 0.005074 -0.028198 0.018198 0.009498 -0.008799 0.012329 -0.011018 0.000936 0.003242 0.016527 0.002720 -0.014971 -0.011898 0.027408 -0.050961 0.008486 0.010933 -0.004641 -0.015735 0.017191 -0.025174 -0.009825 0.048903 -0.007752 0.039899 0.083507 0.033595 -0.023628 0.083932 0.010657 0.001656 0.103864 -0.024407 -0.010799 -0.084160 -0.013848 0.030202 -0.078625 0.024639 -0.032473 -0.073177 0.024228 0.010902 -0.109565 -0.003383 0.009554 0.016190 0.007612 -0.001777 0.001153 0.008968 -0.023264 0.009825 0.001025 0.009138 -0.025559 -0.001352 0.000024 -0.020323 0.007135 0.016870 -0.022968 0.017436 0.000022 -0.003957 -0.002152 -0.004973 0.016084 -0.048995 0.005941 0.043709 -0.008229 -0.017468 0.011167 -0.025341 -0.010315 0.050115 -0.007930 0.039667 0.084381 0.032896 -0.023882 0.084396 0.010063 0.001859 0.104053 -0.027006 -0.013274 -0.083183 -0.013780 0.032420 -0.080268 0.026202 -0.033129 -0.075018 0.024837 0.010737 -0.109621 -0.000353 0.007330 0.011601 0.011746 -0.007745 0.002799 0.003537 -0.011690 0.008379 -0.001840 0.006054 -0.009772 -0.001604 0.000072 -0.013306 0.004098 0.012507 -0.019437 0.003236 0.000266 0.008258 0.006482 -0.001736 0.006069 -0.034664 0.007297 0.023426 -0.010578 -0.016436 0.007129 -0.025071 -0.010955 0.050943 -0.007721 0.039241 0.084805 0.032674 -0.024342 0.084732 0.010034 0.001761 0.104000 -0.030323 -0.017214 -0.082488 -0.013068 0.035865 -0.083360 0.029274 -0.034238 -0.078465 0.026404 0.010423 -0.110270 0.004720 0.003678 0.004954 0.017585 -0.017551 0.004194 -0.004488 0.006318 0.006541 -0.004353 0.001054 0.014254 -0.000580 -0.000542 -0.005294 -0.000559 0.004472 -0.014650 -0.016035 0.002522 0.024747 0.019423 0.005104 -0.007433 -0.023152 0.009014 0.000870 -0.014763 -0.014610 0.001918 -0.025190 -0.010917 0.050998 -0.007890 0.039294 0.084817 0.032426 -0.024278 0.084919 0.009778 0.001968 0.104008 -0.031264 -0.017990 -0.082415 -0.013071 0.036848 -0.084153 0.029807 -0.034256 -0.079369 0.026622 0.010510 -0.110411 0.005724 0.002729 0.003348 0.018862 -0.019374 0.004893 -0.006228 0.010079 0.007034 -0.005249 -0.000351 0.019752 -0.000554 -0.000277 -0.002467 -0.001453 0.002987 -0.013505 -0.020919 0.003087 0.028537 0.022672 0.005533 -0.010766 -0.018151 0.009672 -0.005771 -0.015920 -0.015263 0.000549 -0.024920 -0.011342 0.051067 -0.007895 0.039079 0.085125 0.032142 -0.024632 0.084795 0.009627 0.002165 0.104387 -0.030073 -0.019623 -0.081544 -0.012324 0.036450 -0.081966 0.029337 -0.033405 -0.076209 0.026045 0.009551 -0.105625 -0.005109 0.002409 0.000986 0.006986 -0.004145 -0.004141 0.004360 0.003904 0.000579 0.005765 -0.004147 0.018154 -0.007623 -0.002332 0.006682 0.000019 0.005002 -0.003305 -0.011849 0.003131 0.023033 0.015298 0.001569 -0.012562 -0.013068 0.010549 -0.007056 -0.016717 -0.014185 -0.002397 -0.024354 -0.011671 0.050828 -0.007661 0.038924 0.085205 0.031977 -0.024913 0.084608 0.009655 0.002487 0.104478 -0.027587 -0.021893 -0.080454 -0.010850 0.035786 -0.078338 0.028645 -0.031612 -0.070976 0.025328 0.008202 -0.097756 -0.023996 0.001353 -0.003551 -0.013971 0.018190 -0.020851 0.020566 -0.005705 -0.009392 0.024081 -0.008592 0.013664 -0.020761 -0.006191 0.020625 0.005109 0.006191 0.016613 0.007058 0.003913 0.011729 0.001880 -0.001342 -0.015355 -0.007347 0.012158 -0.009102 -0.017772 -0.015286 -0.001976 -0.023837 -0.011958 0.050615 -0.007214 0.038821 0.085201 0.032198 -0.025110 0.084350 0.009809 0.002623 0.104371 -0.025088 -0.022077 -0.078497 -0.010859 0.034778 -0.074399 0.028118 -0.031756 -0.071360 0.026476 0.008459 -0.100043 -0.012614 -0.003372 -0.000471 -0.009073 0.013758 -0.016571 0.010644 -0.000552 -0.007221 0.017892 -0.005239 0.006466 -0.015110 -0.004419 0.014359 0.004491 0.004884 0.014676 0.007063 0.000176 0.004133 -0.003790 0.000641 -0.009267 -0.009911 0.012811 -0.004251 -0.019195 -0.012468 -0.002091 -0.023815 -0.012116 0.050793 -0.007423 0.039143 0.085671 0.031474 -0.025049 0.084362 0.008958 0.003448 0.104690 -0.019024 -0.021945 -0.072102 -0.012458 0.032263 -0.061810 0.024899 -0.031556 -0.072069 0.028495 0.009923 -0.106699 0.014254 -0.014746 0.008333 0.005799 0.001456 -0.000261 -0.019427 0.017489 -0.002081 -0.008631 0.006627 -0.015892 -0.000124 0.001128 -0.002173 -0.000476 -0.001152 0.008885 0.008474 -0.006570 -0.018216 -0.012463 0.004893 0.004222 -0.004399 0.005949 0.005599 -0.014111 -0.009187 -0.001253 -0.024167 -0.011866 0.050676 -0.007689 0.039094 0.085226 0.031518 -0.025030 0.084680 0.008991 0.003149 0.104649 -0.020354 -0.021859 -0.073241 -0.012442 0.032679 -0.063892 0.025254 -0.031536 -0.072004 0.027930 0.009669 -0.105581 0.008837 -0.012317 0.007236 0.003062 0.002987 -0.003476 -0.013353 0.013690 -0.002332 -0.004074 0.003991 -0.011132 -0.003356 -0.000433 0.001975 0.000891 0.000516 0.009104 0.009076 -0.005312 -0.013053 -0.009649 0.003637 0.000538 -0.004322 0.008172 0.003083 -0.016155 -0.009231 -0.002457 -0.023990 -0.012147 0.050617 -0.007510 0.039244 0.084991 0.031210 -0.025020 0.084526 0.008663 0.003572 0.104458 -0.019722 -0.021439 -0.075923 -0.012662 0.033206 -0.064747 0.025197 -0.032957 -0.071514 0.027762 0.011135 -0.105011 0.005762 -0.006839 0.002714 -0.002185 0.004668 0.004097 -0.007663 0.008520 -0.000260 -0.002086 0.002127 -0.008522 0.002585 0.005042 0.000551 -0.002143 -0.004714 0.006358 0.000147 -0.001053 -0.011534 -0.006071 0.002127 -0.001524 -0.003907 0.002828 -0.001853 -0.013386 -0.008299 0.002574 -0.023665 -0.012767 0.050326 -0.007152 0.038953 0.084787 0.031081 -0.025422 0.084240 0.008506 0.003640 0.104158 -0.018440 -0.021240 -0.079928 -0.012908 0.033486 -0.065702 0.025162 -0.035609 -0.070801 0.027787 0.013033 -0.104366 0.000047 0.003078 -0.005866 -0.009120 0.005708 0.015053 0.000182 0.000810 0.002957 0.001575 -0.000983 -0.003118 0.011275 0.012208 -0.001444 -0.006541 -0.013248 -0.000097 -0.013584 0.004000 -0.009264 -0.000515 0.000703 -0.003387 -0.004090 -0.001578 -0.006453 -0.009600 -0.004770 0.008906 -0.023712 -0.012704 0.050385 -0.007301 0.039118 0.084844 0.030876 -0.025280 0.084177 0.008281 0.004021 0.104296 -0.020205 -0.019890 -0.079470 -0.012557 0.034229 -0.066618 0.026457 -0.035814 -0.070087 0.026927 0.013366 -0.102737 -0.001679 0.006238 -0.002882 -0.006076 0.002875 0.006711 0.001703 -0.002259 -0.000097 -0.000558 -0.000049 -0.000460 -0.000021 0.003649 -0.004951 -0.003390 0.001944 -0.006924 -0.005234 0.003353 -0.006117 -0.003027 0.001794 -0.001135 0.001841 -0.007729 0.000262 -0.012324 -0.006861 0.010803 -0.023492 -0.013198 0.050351 -0.007089 0.038894 0.084755 0.030789 -0.025572 0.084025 0.008143 0.004054 0.104203 -0.021882 -0.019008 -0.079019 -0.012036 0.034553 -0.067634 0.027938 -0.036449 -0.069526 0.026235 0.013191 -0.101202 -0.003471 0.009004 0.000085 -0.003252 -0.000369 -0.000465 0.004320 -0.004927 -0.003775 -0.003490 0.000299 0.002307 -0.011575 -0.005529 -0.007333 -0.000318 0.016705 -0.013552 0.004450 0.000222 -0.001925 -0.005937 0.001651 0.001776 0.000955 -0.010005 0.007072 -0.010286 -0.003517 0.009858 -0.023375 -0.013350 0.050332 -0.006931 0.038824 0.084816 0.030929 -0.025612 0.083995 0.008197 0.003978 0.104018 -0.023398 -0.018025 -0.078426 -0.012061 0.034974 -0.068164 0.028697 -0.036289 -0.069230 0.026244 0.013049 -0.100478 -0.002755 0.008036 -0.004412 0.001029 -0.002053 -0.007738 0.003401 -0.005210 -0.005571 -0.006328 0.002575 0.001987 -0.010708 -0.005435 -0.005843 -0.000215 0.013175 -0.009618 0.000443 0.002639 0.005515 -0.006258 0.002048 0.005275 0.003511 -0.007570 0.004425 -0.010421 -0.005754 0.009118 -0.023170 -0.013662 0.050760 -0.006706 0.038766 0.085335 0.030667 -0.025526 0.083419 0.007841 0.004331 0.103738 -0.028455 -0.014671 -0.076065 -0.012545 0.036294 -0.069494 0.031382 -0.035641 -0.068512 0.026687 0.012227 -0.098369 -0.001302 0.004244 -0.018248 0.015508 -0.007213 -0.031035 -0.002247 -0.004576 -0.008896 -0.014886 0.009092 0.003515 -0.007657 -0.004354 0.003918 -0.001752 0.001755 0.003728 -0.011976 0.012218 0.025362 -0.004833 0.003322 0.012562 0.014279 -0.010267 -0.010600 -0.010836 -0.006337 0.008882 -0.023128 -0.013315 0.050444 -0.006738 0.038955 0.085006 0.030897 -0.025390 0.083909 0.008067 0.004433 0.103992 -0.028618 -0.014110 -0.076646 -0.012430 0.036626 -0.070231 0.031441 -0.035079 -0.068738 0.026855 0.012573 -0.098875 -0.002366 0.004192 -0.017253 0.015037 -0.007069 -0.030025 -0.002127 -0.005957 -0.007285 -0.014091 0.009221 0.004604 -0.007613 -0.002926 0.002798 -0.003660 0.001291 0.003716 -0.011709 0.012061 0.024579 -0.003403 0.003426 0.012890 0.014787 -0.011350 -0.009601 -0.011201 -0.007580 0.006717 -0.023343 -0.013402 0.050420 -0.006873 0.039017 0.084992 0.030542 -0.025264 0.083693 0.007591 0.004613 0.103911 -0.029335 -0.013132 -0.079157 -0.012662 0.036916 -0.073023 0.030647 -0.033865 -0.070328 0.026609 0.013210 -0.101390 -0.005588 0.004235 -0.013211 0.012925 -0.007811 -0.024996 -0.002450 -0.006719 -0.002016 -0.010545 0.009601 0.006430 -0.007201 0.000204 0.002077 -0.008154 -0.001733 0.004456 -0.009512 0.008994 0.021740 0.005102 0.002485 0.008650 0.015041 -0.011196 -0.005416 -0.012794 -0.006152 0.003167 -0.023331 -0.013840 0.050058 -0.006689 0.038920 0.084704 0.030250 -0.025283 0.083028 0.007063 0.004764 0.103276 -0.030404 -0.011349 -0.084703 -0.012747 0.037326 -0.079147 0.029411 -0.031587 -0.073998 0.026516 0.014325 -0.107054 -0.011035 0.004991 -0.005012 0.006794 -0.009506 -0.016477 -0.004057 -0.007512 0.007572 -0.002085 0.008635 0.011900 -0.003611 0.006139 -0.001382 -0.017274 -0.007742 0.008139 -0.007917 0.004410 0.021018 0.015738 0.002819 0.001242 0.016815 -0.009735 -0.000927 -0.013438 -0.005773 -0.002234 -0.023951 -0.014109 0.050084 -0.007177 0.039110 0.084676 0.029175 -0.025002 0.082770 0.005615 0.005347 0.103096 -0.033046 -0.007335 -0.095131 -0.013458 0.038511 -0.090706 0.026381 -0.026537 -0.080541 0.025740 0.016970 -0.117309 -0.024212 0.007126 0.011988 -0.003763 -0.011581 -0.002799 -0.006238 -0.010625 0.029665 0.009411 0.005297 0.021732 0.001582 0.021647 -0.007321 -0.033567 -0.019357 0.015210 -0.008860 -0.002474 0.013748 0.036036 -0.000695 -0.009303 0.028621 -0.009452 0.006148 -0.008289 -0.006838 -0.016007 -0.023566 -0.013689 0.049880 -0.007097 0.038945 0.084351 0.030080 -0.025339 0.083297 0.006911 0.004772 0.103359 -0.031159 -0.010167 -0.087992 -0.012896 0.037652 -0.082697 0.028570 -0.030087 -0.076061 0.026339 0.015080 -0.110203 -0.016051 0.006883 0.000185 0.003028 -0.010499 -0.012425 -0.003875 -0.007967 0.013872 0.001651 0.007738 0.015150 -0.002735 0.011535 -0.003246 -0.022765 -0.010165 0.009250 -0.009077 0.003320 0.019363 0.022426 0.000008 -0.001298 0.023397 -0.009780 0.000996 -0.013179 -0.008242 -0.005780 -0.023875 -0.013580 0.050116 -0.007254 0.039012 0.084486 0.029870 -0.025155 0.083407 0.006586 0.004808 0.103539 -0.029795 -0.010724 -0.087144 -0.013463 0.037882 -0.081248 0.026246 -0.028949 -0.076870 0.025082 0.016151 -0.111086 -0.014389 0.002574 0.006681 0.002957 -0.007231 -0.007570 -0.004179 -0.004431 0.011628 0.001008 0.004633 0.012187 -0.004581 0.004205 -0.004271 -0.012759 -0.003582 0.005804 -0.004491 0.000658 0.012418 0.012742 0.000579 -0.001493 0.018826 -0.010808 0.005514 -0.008532 -0.006044 -0.006098 -0.024116 -0.013416 0.050412 -0.007339 0.039165 0.084693 0.029719 -0.024912 0.083647 0.006333 0.004921 0.103804 -0.027233 -0.011647 -0.086214 -0.014033 0.038200 -0.079389 0.022743 -0.027060 -0.078761 0.023301 0.017952 -0.113126 -0.012767 -0.003227 0.016035 0.001055 -0.002815 -0.000183 -0.004545 0.001055 0.008993 -0.002001 -0.000488 0.008945 -0.007490 -0.007549 -0.008111 0.000453 0.006900 0.001768 0.006316 -0.002348 -0.000420 -0.002955 0.000436 -0.001669 0.013384 -0.011013 0.011742 -0.000826 -0.004153 -0.002168 -0.024016 -0.013516 0.049868 -0.007215 0.039073 0.084234 0.029941 -0.025039 0.083298 0.006521 0.004696 0.103287 -0.025995 -0.012494 -0.084152 -0.015109 0.038190 -0.074759 0.021413 -0.027955 -0.076023 0.022686 0.018617 -0.110700 -0.007537 -0.002717 0.003691 -0.001349 -0.001228 0.000327 -0.004232 0.000603 0.002074 -0.002563 0.000384 0.002770 0.000628 -0.000471 0.000812 0.000384 -0.003585 0.008118 -0.001710 0.000025 0.003528 -0.002273 -0.000177 0.001241 0.010180 -0.010808 0.000576 0.000247 -0.003597 0.001812 -0.023815 -0.013421 0.049854 -0.006992 0.039135 0.084181 0.030171 -0.024957 0.083298 0.006762 0.004715 0.103228 -0.025089 -0.012873 -0.083035 -0.015664 0.038365 -0.072030 0.020745 -0.028393 -0.074485 0.022467 0.019211 -0.109343 -0.004433 -0.002768 -0.003575 -0.002739 -0.000657 0.000608 -0.003818 0.000276 -0.002445 -0.003025 0.000181 -0.001534 0.005814 0.002928 0.005273 0.000211 -0.009870 0.011755 -0.006322 0.002022 0.006379 -0.001619 -0.000460 0.002891 0.006663 -0.009905 -0.005638 0.000683 -0.003528 0.004619 -0.023550 -0.013347 0.050088 -0.006655 0.039012 0.084299 0.030653 -0.024955 0.083581 0.007213 0.004448 0.103426 -0.024412 -0.013181 -0.082150 -0.016228 0.038277 -0.070137 0.020145 -0.028865 -0.072960 0.022006 0.019244 -0.108296 -0.001972 -0.002224 -0.002717 -0.004620 -0.000332 0.002629 -0.003613 -0.000777 -0.003920 -0.002232 -0.000502 -0.002332 0.002452 0.001532 0.004706 -0.001783 -0.004143 0.005392 -0.001659 -0.001741 0.002273 -0.000111 -0.001263 0.002367 0.002616 -0.009652 -0.001752 0.001750 -0.001532 0.005500 -0.023510 -0.013426 0.050607 -0.006574 0.038851 0.084637 0.030762 -0.025070 0.084051 0.007392 0.004210 0.103962 -0.023943 -0.013589 -0.080800 -0.017351 0.038137 -0.067352 0.018981 -0.029502 -0.070791 0.020982 0.019235 -0.106721 0.003773 -0.001894 -0.001474 -0.006987 0.000707 0.005604 -0.003249 -0.001898 -0.006305 -0.002160 -0.001378 -0.003682 -0.002608 -0.000336 0.004266 -0.003798 0.005604 -0.003531 0.004964 -0.006764 -0.004174 0.001860 -0.001519 0.002281 -0.002747 -0.007808 0.003393 0.004214 -0.003561 0.006029</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="1.05869"
                           xFract="0.13638561"
                           y3="0.61488"
                           yFract="0.13709332"
                           z3="5.41249"
                           zFract="0.25111491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35738"
                           xFract="0.13858634"
                           y3="2.85573"
                           yFract="0.63671206"
                           z3="5.5090"
                           zFract="0.24817546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64929"
                           xFract="0.63636204"
                           y3="0.62264"
                           yFract="0.13882349"
                           z3="5.50796"
                           zFract="0.24812811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93185"
                           xFract="0.63631066"
                           y3="2.85569"
                           yFract="0.63670314"
                           z3="5.66661"
                           zFract="0.24817811"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21403"
                           xFract="0.2855313"
                           y3="1.28311"
                           yFract="0.28608153"
                           z3="7.56821"
                           zFract="0.34830646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51189"
                           xFract="0.28524814"
                           y3="3.54488"
                           yFract="0.79036458"
                           z3="7.72543"
                           zFract="0.34819692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81978"
                           xFract="0.78927074"
                           y3="1.28336"
                           yFract="0.28613727"
                           z3="7.7273"
                           zFract="0.34828814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10497"
                           xFract="0.7876454"
                           y3="3.53516"
                           yFract="0.78819742"
                           z3="7.79074"
                           zFract="0.34381013"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38288"
                           xFract="0.43511982"
                           y3="1.97087"
                           yFract="0.43942414"
                           z3="9.93525"
                           zFract="0.45539006"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.18288"
                           xFract="0.77652919"
                           y3="3.77087"
                           yFract="0.8407512"
                           z3="10.53525"
                           zFract="0.47259418"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 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 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.0587"
                           xFract="0.13638532"
                           y3="0.6149"
                           yFract="0.13709778"
                           z3="5.41189"
                           zFract="0.25108655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35724"
                           xFract="0.13854594"
                           y3="2.85585"
                           yFract="0.63673882"
                           z3="5.50893"
                           zFract="0.24817236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64931"
                           xFract="0.63637923"
                           y3="0.62252"
                           yFract="0.13879673"
                           z3="5.50801"
                           zFract="0.24813061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93197"
                           xFract="0.63632608"
                           y3="2.85576"
                           yFract="0.63671875"
                           z3="5.66662"
                           zFract="0.24817812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21262"
                           xFract="0.28528758"
                           y3="1.28285"
                           yFract="0.28602356"
                           z3="7.56514"
                           zFract="0.34816621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51266"
                           xFract="0.28527928"
                           y3="3.54594"
                           yFract="0.79060092"
                           z3="7.72281"
                           zFract="0.34806939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82149"
                           xFract="0.78956135"
                           y3="1.28372"
                           yFract="0.28621754"
                           z3="7.7243"
                           zFract="0.34814116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10463"
                           xFract="0.78761187"
                           y3="3.53487"
                           yFract="0.78813276"
                           z3="7.79137"
                           zFract="0.3438413"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38513"
                           xFract="0.43373783"
                           y3="1.98723"
                           yFract="0.44307176"
                           z3="9.93586"
                           zFract="0.455385"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.17986"
                           xFract="0.7778656"
                           y3="3.75358"
                           yFract="0.83689623"
                           z3="10.54314"
                           zFract="0.47300378"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 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 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05876"
                           xFract="0.13639247"
                           y3="0.61494"
                           yFract="0.1371067"
                           z3="5.41009"
                           zFract="0.25100145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35683"
                           xFract="0.13842559"
                           y3="2.85622"
                           yFract="0.63682131"
                           z3="5.50871"
                           zFract="0.24816256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64935"
                           xFract="0.63642806"
                           y3="0.62215"
                           yFract="0.13871424"
                           z3="5.50816"
                           zFract="0.24813819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93233"
                           xFract="0.63637458"
                           y3="2.85595"
                           yFract="0.63676111"
                           z3="5.66667"
                           zFract="0.24817912"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20837"
                           xFract="0.28455256"
                           y3="1.28207"
                           yFract="0.28584965"
                           z3="7.55593"
                           zFract="0.34774553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51495"
                           xFract="0.28536994"
                           y3="3.54911"
                           yFract="0.7913077"
                           z3="7.71492"
                           zFract="0.34768548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82662"
                           xFract="0.79043207"
                           y3="1.28481"
                           yFract="0.28646056"
                           z3="7.71529"
                           zFract="0.34769972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10363"
                           xFract="0.78751628"
                           y3="3.53399"
                           yFract="0.78793655"
                           z3="7.79328"
                           zFract="0.34393571"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39187"
                           xFract="0.42959215"
                           y3="2.03629"
                           yFract="0.45401015"
                           z3="9.9377"
                           zFract="0.45537037"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.1708"
                           xFract="0.78187706"
                           y3="3.70169"
                           yFract="0.82532686"
                           z3="10.5668"
                           zFract="0.47423214"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05888"
                           xFract="0.13640568"
                           y3="0.61503"
                           yFract="0.13712677"
                           z3="5.40648"
                           zFract="0.25083074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3560"
                           xFract="0.13818405"
                           y3="2.85695"
                           yFract="0.63698407"
                           z3="5.50828"
                           zFract="0.24814346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64944"
                           xFract="0.63652542"
                           y3="0.62143"
                           yFract="0.13855371"
                           z3="5.50847"
                           zFract="0.24815374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93305"
                           xFract="0.63646935"
                           y3="2.85635"
                           yFract="0.6368503"
                           z3="5.66676"
                           zFract="0.24818062"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19988"
                           xFract="0.28308334"
                           y3="1.28052"
                           yFract="0.28550407"
                           z3="7.53752"
                           zFract="0.34690459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51954"
                           xFract="0.28555318"
                           y3="3.55545"
                           yFract="0.79272126"
                           z3="7.69915"
                           zFract="0.3469181"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83688"
                           xFract="0.79217462"
                           y3="1.28698"
                           yFract="0.28694438"
                           z3="7.69728"
                           zFract="0.34681733"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10162"
                           xFract="0.78732316"
                           y3="3.53223"
                           yFract="0.78754415"
                           z3="7.7971"
                           zFract="0.34412456"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40536"
                           xFract="0.42130163"
                           y3="2.13442"
                           yFract="0.47588916"
                           z3="9.94137"
                           zFract="0.4553406"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.15268"
                           xFract="0.78989775"
                           y3="3.59793"
                           yFract="0.80219258"
                           z3="10.61413"
                           zFract="0.47668931"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05915"
                           xFract="0.13649786"
                           y3="0.61467"
                           yFract="0.1370465"
                           z3="5.40101"
                           zFract="0.25057265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35553"
                           xFract="0.13801877"
                           y3="2.85762"
                           yFract="0.63713345"
                           z3="5.50716"
                           zFract="0.24809089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64943"
                           xFract="0.63663344"
                           y3="0.62044"
                           yFract="0.13833298"
                           z3="5.50802"
                           zFract="0.24813421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93386"
                           xFract="0.63653821"
                           y3="2.85714"
                           yFract="0.63702643"
                           z3="5.66508"
                           zFract="0.24809775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20229"
                           xFract="0.28348818"
                           y3="1.28107"
                           yFract="0.28562669"
                           z3="7.53512"
                           zFract="0.34678356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52053"
                           xFract="0.28570348"
                           y3="3.55582"
                           yFract="0.79280376"
                           z3="7.69329"
                           zFract="0.34663833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83519"
                           xFract="0.79177793"
                           y3="1.28761"
                           yFract="0.28708485"
                           z3="7.6951"
                           zFract="0.34671836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10184"
                           xFract="0.78719799"
                           y3="3.53374"
                           yFract="0.78788081"
                           z3="7.80313"
                           zFract="0.34440572"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42639"
                           xFract="0.42497862"
                           y3="2.13792"
                           yFract="0.47666952"
                           z3="9.93355"
                           zFract="0.45490536"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.12896"
                           xFract="0.78605388"
                           y3="3.59125"
                           yFract="0.80070321"
                           z3="10.63541"
                           zFract="0.47777225"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05998"
                           xFract="0.13677605"
                           y3="0.61361"
                           yFract="0.13681016"
                           z3="5.3846"
                           zFract="0.2497983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35411"
                           xFract="0.13752434"
                           y3="2.8596"
                           yFract="0.63757491"
                           z3="5.50379"
                           zFract="0.24793278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6494"
                           xFract="0.6369575"
                           y3="0.61747"
                           yFract="0.13767079"
                           z3="5.50667"
                           zFract="0.2480756"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93631"
                           xFract="0.63674643"
                           y3="2.85953"
                           yFract="0.63755931"
                           z3="5.66003"
                           zFract="0.24784858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2095"
                           xFract="0.28469883"
                           y3="1.28272"
                           yFract="0.28599458"
                           z3="7.52791"
                           zFract="0.34642005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52351"
                           xFract="0.28615744"
                           y3="3.55692"
                           yFract="0.79304902"
                           z3="7.6757"
                           zFract="0.34579853"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83013"
                           xFract="0.79059311"
                           y3="1.28947"
                           yFract="0.28749955"
                           z3="7.68855"
                           zFract="0.34642103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78681749"
                           y3="3.53828"
                           yFract="0.78889305"
                           z3="7.8212"
                           zFract="0.34524828"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.48946"
                           xFract="0.43600351"
                           y3="2.14844"
                           yFract="0.47901505"
                           z3="9.91009"
                           zFract="0.45359967"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.05782"
                           xFract="0.77452503"
                           y3="3.57122"
                           yFract="0.79623734"
                           z3="10.69926"
                           zFract="0.48102148"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06162"
                           xFract="0.13732967"
                           y3="0.61148"
                           yFract="0.13633526"
                           z3="5.35178"
                           zFract="0.24824968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35127"
                           xFract="0.13653437"
                           y3="2.86357"
                           yFract="0.63846006"
                           z3="5.49706"
                           zFract="0.24761703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64934"
                           xFract="0.63760561"
                           y3="0.61153"
                           yFract="0.13634641"
                           z3="5.50397"
                           zFract="0.24795839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94119"
                           xFract="0.63716122"
                           y3="2.86429"
                           yFract="0.63862059"
                           z3="5.64994"
                           zFract="0.24735081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22393"
                           xFract="0.28712206"
                           y3="1.28602"
                           yFract="0.28673034"
                           z3="7.5135"
                           zFract="0.34569348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52946"
                           xFract="0.28706341"
                           y3="3.55912"
                           yFract="0.79353953"
                           z3="7.64053"
                           zFract="0.34411944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8200"
                           xFract="0.78822042"
                           y3="1.2932"
                           yFract="0.28833119"
                           z3="7.67546"
                           zFract="0.34582684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10376"
                           xFract="0.78605651"
                           y3="3.54736"
                           yFract="0.79091752"
                           z3="7.85735"
                           zFract="0.34693388"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.61561"
                           xFract="0.45805744"
                           y3="2.16946"
                           yFract="0.48370166"
                           z3="9.86317"
                           zFract="0.4509883"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91553"
                           xFract="0.7514665"
                           y3="3.53115"
                           yFract="0.78730335"
                           z3="10.82695"
                           zFract="0.48751952"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06142"
                           xFract="0.13714218"
                           y3="0.61282"
                           yFract="0.13663403"
                           z3="5.34673"
                           zFract="0.24800991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34928"
                           xFract="0.13611521"
                           y3="2.86388"
                           yFract="0.63852918"
                           z3="5.49673"
                           zFract="0.2476067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64962"
                           xFract="0.63780412"
                           y3="0.61023"
                           yFract="0.13605656"
                           z3="5.50407"
                           zFract="0.24796447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9436"
                           xFract="0.63761714"
                           y3="2.86438"
                           yFract="0.63864066"
                           z3="5.64831"
                           zFract="0.24726686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22496"
                           xFract="0.28710795"
                           y3="1.28794"
                           yFract="0.28715843"
                           z3="7.51167"
                           zFract="0.34560101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52827"
                           xFract="0.28653903"
                           y3="3.56177"
                           yFract="0.79413037"
                           z3="7.63305"
                           zFract="0.34376577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82127"
                           xFract="0.7885659"
                           y3="1.2923"
                           yFract="0.28813053"
                           z3="7.67017"
                           zFract="0.34557526"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10554"
                           xFract="0.78632178"
                           y3="3.54807"
                           yFract="0.79107582"
                           z3="7.8658"
                           zFract="0.34732597"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.62756"
                           xFract="0.46073201"
                           y3="2.16618"
                           yFract="0.48297036"
                           z3="9.83491"
                           zFract="0.44962685"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.89903"
                           xFract="0.74851424"
                           y3="3.52901"
                           yFract="0.78682622"
                           z3="10.87691"
                           zFract="0.48992629"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06082"
                           xFract="0.13657971"
                           y3="0.61684"
                           yFract="0.13753032"
                           z3="5.33159"
                           zFract="0.24729108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3433"
                           xFract="0.13485693"
                           y3="2.8648"
                           yFract="0.6387343"
                           z3="5.49574"
                           zFract="0.24757574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65046"
                           xFract="0.63839744"
                           y3="0.60635"
                           yFract="0.13519148"
                           z3="5.50437"
                           zFract="0.24798267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95082"
                           xFract="0.63898521"
                           y3="2.86463"
                           yFract="0.6386964"
                           z3="5.64343"
                           zFract="0.24701551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22805"
                           xFract="0.28706451"
                           y3="1.29371"
                           yFract="0.2884449"
                           z3="7.50618"
                           zFract="0.34532361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52469"
                           xFract="0.28496286"
                           y3="3.56973"
                           yFract="0.79590513"
                           z3="7.61062"
                           zFract="0.34270524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82508"
                           xFract="0.78960236"
                           y3="1.2896"
                           yFract="0.28752854"
                           z3="7.65431"
                           zFract="0.34482098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1109"
                           xFract="0.78712035"
                           y3="3.55021"
                           yFract="0.79155296"
                           z3="7.89116"
                           zFract="0.34850264"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.6634"
                           xFract="0.46875377"
                           y3="2.15634"
                           yFract="0.48077643"
                           z3="9.75013"
                           zFract="0.44554253"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.84954"
                           xFract="0.73966274"
                           y3="3.52256"
                           yFract="0.78538813"
                           z3="11.02678"
                           zFract="0.49714618"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05962"
                           xFract="0.13545367"
                           y3="0.62489"
                           yFract="0.13932515"
                           z3="5.30129"
                           zFract="0.24585247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33135"
                           xFract="0.13234118"
                           y3="2.86665"
                           yFract="0.63914678"
                           z3="5.49376"
                           zFract="0.24751377"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65214"
                           xFract="0.63958407"
                           y3="0.59859"
                           yFract="0.13346131"
                           z3="5.50498"
                           zFract="0.24801955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96525"
                           xFract="0.64171942"
                           y3="2.86513"
                           yFract="0.63880788"
                           z3="5.63367"
                           zFract="0.24651286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23422"
                           xFract="0.28697458"
                           y3="1.30526"
                           yFract="0.29102008"
                           z3="7.49521"
                           zFract="0.34476928"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51755"
                           xFract="0.2818166"
                           y3="3.58563"
                           yFract="0.79945018"
                           z3="7.56576"
                           zFract="0.34058415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83269"
                           xFract="0.79167333"
                           y3="1.2842"
                           yFract="0.28632456"
                           z3="7.62258"
                           zFract="0.34331198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12161"
                           xFract="0.78871667"
                           y3="3.55448"
                           yFract="0.79250499"
                           z3="7.94188"
                           zFract="0.35085604"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.73509"
                           xFract="0.48479924"
                           y3="2.13666"
                           yFract="0.47638859"
                           z3="9.58056"
                           zFract="0.43737337"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.75056"
                           xFract="0.72195862"
                           y3="3.50967"
                           yFract="0.78251418"
                           z3="11.32654"
                           zFract="0.51158688"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06083"
                           xFract="0.13541438"
                           y3="0.62735"
                           yFract="0.13987363"
                           z3="5.30138"
                           zFract="0.24584911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32993"
                           xFract="0.13219993"
                           y3="2.86545"
                           yFract="0.63887923"
                           z3="5.49332"
                           zFract="0.24749913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6506"
                           xFract="0.63933299"
                           y3="0.59817"
                           yFract="0.13336767"
                           z3="5.50505"
                           zFract="0.24802799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96646"
                           xFract="0.64185339"
                           y3="2.86603"
                           yFract="0.63900854"
                           z3="5.63231"
                           zFract="0.24644374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22704"
                           xFract="0.28575529"
                           y3="1.30374"
                           yFract="0.29068119"
                           z3="7.48855"
                           zFract="0.34447852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5166"
                           xFract="0.27910516"
                           y3="3.60839"
                           yFract="0.80452474"
                           z3="7.54494"
                           zFract="0.33956723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86579"
                           xFract="0.80006053"
                           y3="1.2663"
                           yFract="0.28233358"
                           z3="7.57807"
                           zFract="0.34114774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11841"
                           xFract="0.78827905"
                           y3="3.55285"
                           yFract="0.79214157"
                           z3="7.95029"
                           zFract="0.35126452"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.72176"
                           xFract="0.48288076"
                           y3="2.13073"
                           yFract="0.47506644"
                           z3="9.56514"
                           zFract="0.4366947"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.73731"
                           xFract="0.71942367"
                           y3="3.50943"
                           yFract="0.78246067"
                           z3="11.45292"
                           zFract="0.51758427"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06239"
                           xFract="0.13536724"
                           y3="0.63049"
                           yFract="0.14057372"
                           z3="5.30149"
                           zFract="0.24584456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32811"
                           xFract="0.132018"
                           y3="2.86392"
                           yFract="0.6385381"
                           z3="5.49276"
                           zFract="0.24748053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64863"
                           xFract="0.639011"
                           y3="0.59764"
                           yFract="0.1332495"
                           z3="5.50513"
                           zFract="0.24803833"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9680"
                           xFract="0.64202229"
                           y3="2.86719"
                           yFract="0.63926718"
                           z3="5.63056"
                           zFract="0.24635485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21786"
                           xFract="0.2841971"
                           y3="1.30179"
                           yFract="0.29024641"
                           z3="7.48004"
                           zFract="0.34410703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51539"
                           xFract="0.27563932"
                           y3="3.63749"
                           yFract="0.81101286"
                           z3="7.51831"
                           zFract="0.33826653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90811"
                           xFract="0.81078332"
                           y3="1.24342"
                           yFract="0.27723227"
                           z3="7.52115"
                           zFract="0.33838008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11432"
                           xFract="0.78771934"
                           y3="3.55077"
                           yFract="0.79167781"
                           z3="7.96104"
                           zFract="0.35178665"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.70472"
                           xFract="0.48042717"
                           y3="2.12316"
                           yFract="0.47337864"
                           z3="9.54542"
                           zFract="0.43582672"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.72037"
                           xFract="0.71618421"
                           y3="3.50911"
                           yFract="0.78238932"
                           z3="11.61451"
                           zFract="0.52525259"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06214"
                           xFract="0.13537666"
                           y3="0.62997"
                           yFract="0.14045778"
                           z3="5.30147"
                           zFract="0.2458452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32841"
                           xFract="0.13204823"
                           y3="2.86417"
                           yFract="0.63859384"
                           z3="5.49285"
                           zFract="0.24748349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64896"
                           xFract="0.6390648"
                           y3="0.59773"
                           yFract="0.13326957"
                           z3="5.50512"
                           zFract="0.24803676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96775"
                           xFract="0.64199506"
                           y3="2.8670"
                           yFract="0.63922481"
                           z3="5.63085"
                           zFract="0.24636956"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21936"
                           xFract="0.28445156"
                           y3="1.30211"
                           yFract="0.29031776"
                           z3="7.48143"
                           zFract="0.3441677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.27620775"
                           y3="3.63272"
                           yFract="0.80994934"
                           z3="7.52268"
                           zFract="0.33847996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90117"
                           xFract="0.80902513"
                           y3="1.24717"
                           yFract="0.27806837"
                           z3="7.53048"
                           zFract="0.33883375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11499"
                           xFract="0.78781"
                           y3="3.55112"
                           yFract="0.79175585"
                           z3="7.95928"
                           zFract="0.35170115"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.70751"
                           xFract="0.48082774"
                           y3="2.12441"
                           yFract="0.47365734"
                           z3="9.54865"
                           zFract="0.43596887"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.72315"
                           xFract="0.71671611"
                           y3="3.50916"
                           yFract="0.78240047"
                           z3="11.5880"
                           zFract="0.52399455"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07278"
                           xFract="0.13746589"
                           y3="0.62968"
                           yFract="0.14039312"
                           z3="5.28828"
                           zFract="0.24519308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33063"
                           xFract="0.13262846"
                           y3="2.86281"
                           yFract="0.63829061"
                           z3="5.49024"
                           zFract="0.2473563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6436"
                           xFract="0.63797747"
                           y3="0.59819"
                           yFract="0.13337213"
                           z3="5.49896"
                           zFract="0.24776102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96345"
                           xFract="0.64073615"
                           y3="2.87085"
                           yFract="0.64008321"
                           z3="5.62768"
                           zFract="0.24622608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2252"
                           xFract="0.28553395"
                           y3="1.30253"
                           yFract="0.2904114"
                           z3="7.48343"
                           zFract="0.34424445"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52473"
                           xFract="0.27904209"
                           y3="3.62311"
                           yFract="0.8078067"
                           z3="7.53304"
                           zFract="0.33895811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90041"
                           xFract="0.80779313"
                           y3="1.25694"
                           yFract="0.28024668"
                           z3="7.53369"
                           zFract="0.33897098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10586"
                           xFract="0.78645251"
                           y3="3.54745"
                           yFract="0.79093759"
                           z3="7.94914"
                           zFract="0.35125553"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.6907"
                           xFract="0.47776335"
                           y3="2.12274"
                           yFract="0.473285"
                           z3="9.57681"
                           zFract="0.4373479"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.72738"
                           xFract="0.71759831"
                           y3="3.50858"
                           yFract="0.78227115"
                           z3="11.6256"
                           zFract="0.52575614"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.10473"
                           xFract="0.14373938"
                           y3="0.62881"
                           yFract="0.14019915"
                           z3="5.24871"
                           zFract="0.24323663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3373"
                           xFract="0.13437221"
                           y3="2.85872"
                           yFract="0.63737871"
                           z3="5.48242"
                           zFract="0.24697517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62752"
                           xFract="0.63471325"
                           y3="0.59959"
                           yFract="0.13368427"
                           z3="5.48048"
                           zFract="0.24693375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95056"
                           xFract="0.63696026"
                           y3="2.88241"
                           yFract="0.64266062"
                           z3="5.6182"
                           zFract="0.24579699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24271"
                           xFract="0.28878032"
                           y3="1.30378"
                           yFract="0.2906901"
                           z3="7.48944"
                           zFract="0.34447521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55213"
                           xFract="0.28754012"
                           y3="3.59429"
                           yFract="0.80138101"
                           z3="7.56413"
                           zFract="0.34039306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89815"
                           xFract="0.80410097"
                           y3="1.28625"
                           yFract="0.28678162"
                           z3="7.5433"
                           zFract="0.33938166"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07845"
                           xFract="0.78237504"
                           y3="3.53645"
                           yFract="0.78848503"
                           z3="7.91872"
                           zFract="0.3499187"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.64025"
                           xFract="0.46856632"
                           y3="2.11773"
                           yFract="0.47216797"
                           z3="9.66128"
                           zFract="0.44148457"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.74005"
                           xFract="0.72024215"
                           y3="3.50683"
                           yFract="0.78188098"
                           z3="11.73838"
                           zFract="0.53104003"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.09575"
                           xFract="0.1423287"
                           y3="0.62588"
                           yFract="0.13954588"
                           z3="5.27166"
                           zFract="0.24434952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34059"
                           xFract="0.1342486"
                           y3="2.86556"
                           yFract="0.63890375"
                           z3="5.48839"
                           zFract="0.24723574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63911"
                           xFract="0.63658076"
                           y3="0.60295"
                           yFract="0.13443342"
                           z3="5.48191"
                           zFract="0.24696212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9473"
                           xFract="0.63700527"
                           y3="2.87633"
                           yFract="0.64130503"
                           z3="5.61474"
                           zFract="0.24565341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24973"
                           xFract="0.29006419"
                           y3="1.30444"
                           yFract="0.29083726"
                           z3="7.49661"
                           zFract="0.34479191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55009"
                           xFract="0.2874145"
                           y3="3.59187"
                           yFract="0.80084145"
                           z3="7.58229"
                           zFract="0.34125922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89064"
                           xFract="0.80236364"
                           y3="1.28882"
                           yFract="0.28735463"
                           z3="7.56129"
                           zFract="0.34024725"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08204"
                           xFract="0.7830491"
                           y3="3.53663"
                           yFract="0.78852517"
                           z3="7.89141"
                           zFract="0.34862039"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.61847"
                           xFract="0.46506086"
                           y3="2.11138"
                           yFract="0.47075218"
                           z3="9.69658"
                           zFract="0.4432224"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.74575"
                           xFract="0.72175505"
                           y3="3.50313"
                           yFract="0.78105603"
                           z3="11.79903"
                           zFract="0.53388939"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06904"
                           xFract="0.13813334"
                           y3="0.61716"
                           yFract="0.13760167"
                           z3="5.33996"
                           zFract="0.24766147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35039"
                           xFract="0.13388422"
                           y3="2.8859"
                           yFract="0.64343875"
                           z3="5.50616"
                           zFract="0.24801134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6736"
                           xFract="0.64214139"
                           y3="0.61292"
                           yFract="0.13665632"
                           z3="5.48617"
                           zFract="0.24704681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93759"
                           xFract="0.63713827"
                           y3="2.85823"
                           yFract="0.63726946"
                           z3="5.60445"
                           zFract="0.24522649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27063"
                           xFract="0.29388597"
                           y3="1.30641"
                           yFract="0.29127649"
                           z3="7.51795"
                           zFract="0.34573448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54401"
                           xFract="0.28703871"
                           y3="3.58467"
                           yFract="0.79923614"
                           z3="7.63633"
                           zFract="0.34383675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86832"
                           xFract="0.79720113"
                           y3="1.29645"
                           yFract="0.28905581"
                           z3="7.61481"
                           zFract="0.34282236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09273"
                           xFract="0.78505582"
                           y3="3.53717"
                           yFract="0.78864557"
                           z3="7.81013"
                           zFract="0.34475632"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.55366"
                           xFract="0.45463139"
                           y3="2.09247"
                           yFract="0.46653601"
                           z3="9.80163"
                           zFract="0.44839406"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76272"
                           xFract="0.72625864"
                           y3="3.49212"
                           yFract="0.77860124"
                           z3="11.97953"
                           zFract="0.54236931"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07869"
                           xFract="0.1391871"
                           y3="0.62447"
                           yFract="0.1392315"
                           z3="5.37072"
                           zFract="0.24907174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35393"
                           xFract="0.13633227"
                           y3="2.87002"
                           yFract="0.63989815"
                           z3="5.50523"
                           zFract="0.2479838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66343"
                           xFract="0.63910015"
                           y3="0.6226"
                           yFract="0.13881457"
                           z3="5.49101"
                           zFract="0.24728819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93924"
                           xFract="0.63741284"
                           y3="2.85863"
                           yFract="0.63735864"
                           z3="5.62439"
                           zFract="0.24616122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26279"
                           xFract="0.29237916"
                           y3="1.30633"
                           yFract="0.29125865"
                           z3="7.53758"
                           zFract="0.34668279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5354"
                           xFract="0.28529751"
                           y3="3.58536"
                           yFract="0.79938998"
                           z3="7.67776"
                           zFract="0.34581385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85715"
                           xFract="0.79515826"
                           y3="1.2954"
                           yFract="0.2888217"
                           z3="7.67061"
                           zFract="0.34548729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10963"
                           xFract="0.78797767"
                           y3="3.54028"
                           yFract="0.78933897"
                           z3="7.78507"
                           zFract="0.34352079"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.5397"
                           xFract="0.45283434"
                           y3="2.08435"
                           yFract="0.46472558"
                           z3="9.79442"
                           zFract="0.44810795"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76143"
                           xFract="0.72704546"
                           y3="3.48279"
                           yFract="0.77652103"
                           z3="12.06143"
                           zFract="0.54625017"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.08167"
                           xFract="0.13951333"
                           y3="0.62672"
                           yFract="0.13973316"
                           z3="5.38024"
                           zFract="0.24950825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35502"
                           xFract="0.13708832"
                           y3="2.86511"
                           yFract="0.63880342"
                           z3="5.50494"
                           zFract="0.24797518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66029"
                           xFract="0.63816102"
                           y3="0.62559"
                           yFract="0.13948122"
                           z3="5.4925"
                           zFract="0.24736251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93975"
                           xFract="0.63749811"
                           y3="2.85875"
                           yFract="0.6373854"
                           z3="5.63056"
                           zFract="0.24645046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26037"
                           xFract="0.29191463"
                           y3="1.3063"
                           yFract="0.29125196"
                           z3="7.54365"
                           zFract="0.34697602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53274"
                           xFract="0.28475993"
                           y3="3.58557"
                           yFract="0.7994368"
                           z3="7.69057"
                           zFract="0.34642516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8537"
                           xFract="0.79452792"
                           y3="1.29507"
                           yFract="0.28874813"
                           z3="7.68787"
                           zFract="0.3463116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11485"
                           xFract="0.78888023"
                           y3="3.54124"
                           yFract="0.78955301"
                           z3="7.77732"
                           zFract="0.34313872"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.53539"
                           xFract="0.45227986"
                           y3="2.08184"
                           yFract="0.46416595"
                           z3="9.79219"
                           zFract="0.44801943"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76103"
                           xFract="0.72728799"
                           y3="3.47991"
                           yFract="0.77587891"
                           z3="12.08675"
                           zFract="0.54744996"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07866"
                           xFract="0.13896695"
                           y3="0.6264"
                           yFract="0.13966182"
                           z3="5.39045"
                           zFract="0.24999887"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36486"
                           xFract="0.13929165"
                           y3="2.8624"
                           yFract="0.6381992"
                           z3="5.49962"
                           zFract="0.24770047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6593"
                           xFract="0.63764644"
                           y3="0.6285"
                           yFract="0.14013003"
                           z3="5.49911"
                           zFract="0.24767217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93816"
                           xFract="0.63688196"
                           y3="2.86153"
                           yFract="0.63800523"
                           z3="5.65076"
                           zFract="0.24740283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24226"
                           xFract="0.2890465"
                           y3="1.3006"
                           yFract="0.28998109"
                           z3="7.55565"
                           zFract="0.34760359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53237"
                           xFract="0.28315019"
                           y3="3.59942"
                           yFract="0.80252479"
                           z3="7.69179"
                           zFract="0.34646062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86406"
                           xFract="0.79732491"
                           y3="1.28792"
                           yFract="0.28715397"
                           z3="7.69946"
                           zFract="0.34684011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11842"
                           xFract="0.78921613"
                           y3="3.54443"
                           yFract="0.79026425"
                           z3="7.78548"
                           zFract="0.34350783"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52836"
                           xFract="0.45190032"
                           y3="2.07302"
                           yFract="0.46219945"
                           z3="9.80467"
                           zFract="0.44864288"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.75592"
                           xFract="0.72707973"
                           y3="3.47289"
                           yFract="0.77431373"
                           z3="12.11558"
                           zFract="0.54883575"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07844"
                           xFract="0.13892664"
                           y3="0.62638"
                           yFract="0.13965736"
                           z3="5.39119"
                           zFract="0.25003442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36557"
                           xFract="0.13945113"
                           y3="2.8622"
                           yFract="0.63815461"
                           z3="5.49924"
                           zFract="0.24768084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65922"
                           xFract="0.63760765"
                           y3="0.62871"
                           yFract="0.14017685"
                           z3="5.4996"
                           zFract="0.24769515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93805"
                           xFract="0.63683737"
                           y3="2.86174"
                           yFract="0.63805205"
                           z3="5.65223"
                           zFract="0.24747211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24094"
                           xFract="0.28883795"
                           y3="1.30018"
                           yFract="0.28988745"
                           z3="7.55652"
                           zFract="0.34764912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53234"
                           xFract="0.28303333"
                           y3="3.60042"
                           yFract="0.80274775"
                           z3="7.69188"
                           zFract="0.34646328"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86481"
                           xFract="0.79752877"
                           y3="1.28739"
                           yFract="0.2870358"
                           z3="7.70031"
                           zFract="0.34687891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11868"
                           xFract="0.78924085"
                           y3="3.54466"
                           yFract="0.79031553"
                           z3="7.78607"
                           zFract="0.34353451"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52785"
                           xFract="0.4518728"
                           y3="2.07238"
                           yFract="0.46205676"
                           z3="9.80558"
                           zFract="0.44868832"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.75554"
                           xFract="0.72706291"
                           y3="3.47238"
                           yFract="0.77420002"
                           z3="12.11767"
                           zFract="0.54893624"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07353"
                           xFract="0.13779858"
                           y3="0.62799"
                           yFract="0.14001632"
                           z3="5.38537"
                           zFract="0.24977149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36872"
                           xFract="0.13987908"
                           y3="2.86383"
                           yFract="0.63851803"
                           z3="5.50084"
                           zFract="0.24774447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66148"
                           xFract="0.63818007"
                           y3="0.62749"
                           yFract="0.13990484"
                           z3="5.50751"
                           zFract="0.24806362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94149"
                           xFract="0.63726364"
                           y3="2.86389"
                           yFract="0.63853141"
                           z3="5.66357"
                           zFract="0.24799327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23713"
                           xFract="0.28779039"
                           y3="1.30298"
                           yFract="0.29051174"
                           z3="7.56906"
                           zFract="0.34824669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5339"
                           xFract="0.28403017"
                           y3="3.59416"
                           yFract="0.80135203"
                           z3="7.69525"
                           zFract="0.34662813"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8629"
                           xFract="0.79687963"
                           y3="1.28991"
                           yFract="0.28759766"
                           z3="7.70717"
                           zFract="0.34720366"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12019"
                           xFract="0.78923069"
                           y3="3.54738"
                           yFract="0.79092198"
                           z3="7.80289"
                           zFract="0.34431867"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52171"
                           xFract="0.45162646"
                           y3="2.06391"
                           yFract="0.46016829"
                           z3="9.81313"
                           zFract="0.44907617"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.74819"
                           xFract="0.72643826"
                           y3="3.46521"
                           yFract="0.7726014"
                           z3="12.13702"
                           zFract="0.54988177"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06676"
                           xFract="0.13624319"
                           y3="0.63021"
                           yFract="0.14051129"
                           z3="5.37734"
                           zFract="0.24940871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37305"
                           xFract="0.14046631"
                           y3="2.86608"
                           yFract="0.63901969"
                           z3="5.50305"
                           zFract="0.24783242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6646"
                           xFract="0.63896873"
                           y3="0.62582"
                           yFract="0.1395325"
                           z3="5.51843"
                           zFract="0.24857228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94624"
                           xFract="0.63785321"
                           y3="2.86685"
                           yFract="0.63919137"
                           z3="5.67921"
                           zFract="0.24871203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23188"
                           xFract="0.28634782"
                           y3="1.30683"
                           yFract="0.29137013"
                           z3="7.58635"
                           zFract="0.34907063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53606"
                           xFract="0.28540623"
                           y3="3.58553"
                           yFract="0.79942789"
                           z3="7.6999"
                           zFract="0.34685556"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86026"
                           xFract="0.79598386"
                           y3="1.29338"
                           yFract="0.28837133"
                           z3="7.71663"
                           zFract="0.34765152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12226"
                           xFract="0.7892155"
                           y3="3.55112"
                           yFract="0.79175585"
                           z3="7.82608"
                           zFract="0.34539985"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.51323"
                           xFract="0.45128313"
                           y3="2.05224"
                           yFract="0.45756635"
                           z3="9.82355"
                           zFract="0.44961142"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.73805"
                           xFract="0.72557631"
                           y3="3.45532"
                           yFract="0.77039633"
                           z3="12.16369"
                           zFract="0.55118502"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06922"
                           xFract="0.13680763"
                           y3="0.62941"
                           yFract="0.14033292"
                           z3="5.38025"
                           zFract="0.24954015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37148"
                           xFract="0.14025385"
                           y3="2.86526"
                           yFract="0.63883687"
                           z3="5.50225"
                           zFract="0.2478006"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66347"
                           xFract="0.63868252"
                           y3="0.62643"
                           yFract="0.1396685"
                           z3="5.51447"
                           zFract="0.24838781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94452"
                           xFract="0.63763952"
                           y3="2.86578"
                           yFract="0.6389528"
                           z3="5.67353"
                           zFract="0.24845098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23378"
                           xFract="0.28687064"
                           y3="1.30543"
                           yFract="0.29105799"
                           z3="7.58007"
                           zFract="0.34877138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53527"
                           xFract="0.28490476"
                           y3="3.58867"
                           yFract="0.80012798"
                           z3="7.69821"
                           zFract="0.34677291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86122"
                           xFract="0.79630939"
                           y3="1.29212"
                           yFract="0.2880904"
                           z3="7.7132"
                           zFract="0.34748913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12151"
                           xFract="0.78922155"
                           y3="3.54976"
                           yFract="0.79145263"
                           z3="7.81766"
                           zFract="0.34500729"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.51631"
                           xFract="0.45140768"
                           y3="2.05648"
                           yFract="0.4585117"
                           z3="9.81977"
                           zFract="0.44941723"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.74173"
                           xFract="0.72588904"
                           y3="3.45891"
                           yFract="0.77119676"
                           z3="12.15401"
                           zFract="0.550712"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07235"
                           xFract="0.13713731"
                           y3="0.63189"
                           yFract="0.14088586"
                           z3="5.3856"
                           zFract="0.24977923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36696"
                           xFract="0.13947441"
                           y3="2.86441"
                           yFract="0.63864735"
                           z3="5.5145"
                           zFract="0.24839264"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6600"
                           xFract="0.63801056"
                           y3="0.62644"
                           yFract="0.13967073"
                           z3="5.5222"
                           zFract="0.24876227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95122"
                           xFract="0.6385661"
                           y3="2.8691"
                           yFract="0.63969303"
                           z3="5.67141"
                           zFract="0.24832614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23233"
                           xFract="0.28655144"
                           y3="1.30578"
                           yFract="0.29113602"
                           z3="7.58069"
                           zFract="0.34880422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5366"
                           xFract="0.28565056"
                           y3="3.58427"
                           yFract="0.79914696"
                           z3="7.70229"
                           zFract="0.34696879"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85983"
                           xFract="0.79587851"
                           y3="1.29358"
                           yFract="0.28841592"
                           z3="7.71568"
                           zFract="0.34760763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12264"
                           xFract="0.78912682"
                           y3="3.55258"
                           yFract="0.79208137"
                           z3="7.83449"
                           zFract="0.34579284"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.50921"
                           xFract="0.45102238"
                           y3="2.04759"
                           yFract="0.45652959"
                           z3="9.83417"
                           zFract="0.45013152"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.73059"
                           xFract="0.7248171"
                           y3="3.44917"
                           yFract="0.76902513"
                           z3="12.17331"
                           zFract="0.5516704"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.0738"
                           xFract="0.13728992"
                           y3="0.63304"
                           yFract="0.14114227"
                           z3="5.38807"
                           zFract="0.24988958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36487"
                           xFract="0.13911367"
                           y3="2.86402"
                           yFract="0.6385604"
                           z3="5.52016"
                           zFract="0.24866619"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6584"
                           xFract="0.63770123"
                           y3="0.62644"
                           yFract="0.13967073"
                           z3="5.52577"
                           zFract="0.24893521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95432"
                           xFract="0.63899549"
                           y3="2.87063"
                           yFract="0.64003416"
                           z3="5.67043"
                           zFract="0.24826843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23166"
                           xFract="0.28640414"
                           y3="1.30594"
                           yFract="0.2911717"
                           z3="7.58097"
                           zFract="0.34881908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53722"
                           xFract="0.28599588"
                           y3="3.58224"
                           yFract="0.79869435"
                           z3="7.70418"
                           zFract="0.3470595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85919"
                           xFract="0.79568037"
                           y3="1.29425"
                           yFract="0.2885653"
                           z3="7.71683"
                           zFract="0.34766258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12316"
                           xFract="0.78908186"
                           y3="3.55389"
                           yFract="0.79237345"
                           z3="7.84226"
                           zFract="0.34615551"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.50594"
                           xFract="0.45084555"
                           y3="2.04349"
                           yFract="0.45561546"
                           z3="9.84083"
                           zFract="0.45046182"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.72544"
                           xFract="0.72432124"
                           y3="3.44467"
                           yFract="0.76802181"
                           z3="12.18223"
                           zFract="0.55211335"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07504"
                           xFract="0.13802165"
                           y3="0.62861"
                           yFract="0.14015456"
                           z3="5.39513"
                           zFract="0.25022628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36536"
                           xFract="0.1387386"
                           y3="2.86825"
                           yFract="0.63950351"
                           z3="5.52442"
                           zFract="0.24885857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66004"
                           xFract="0.63763512"
                           y3="0.62989"
                           yFract="0.14043994"
                           z3="5.52465"
                           zFract="0.24887191"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95152"
                           xFract="0.63851748"
                           y3="2.87006"
                           yFract="0.63990707"
                           z3="5.66746"
                           zFract="0.24813743"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2330"
                           xFract="0.28698861"
                           y3="1.30301"
                           yFract="0.29051843"
                           z3="7.58155"
                           zFract="0.34884746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5392"
                           xFract="0.28649307"
                           y3="3.58121"
                           yFract="0.7984647"
                           z3="7.7128"
                           zFract="0.34746194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85838"
                           xFract="0.79533497"
                           y3="1.29595"
                           yFract="0.28894433"
                           z3="7.71946"
                           zFract="0.34778608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1207"
                           xFract="0.78860183"
                           y3="3.55393"
                           yFract="0.79238237"
                           z3="7.84663"
                           zFract="0.34636858"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.50297"
                           xFract="0.45077559"
                           y3="2.03895"
                           yFract="0.45460322"
                           z3="9.84259"
                           zFract="0.45056095"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.71274"
                           xFract="0.72279777"
                           y3="3.43628"
                           yFract="0.76615118"
                           z3="12.1969"
                           zFract="0.55285569"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07587"
                           xFract="0.13851308"
                           y3="0.62563"
                           yFract="0.13949014"
                           z3="5.39989"
                           zFract="0.25045329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36569"
                           xFract="0.13848588"
                           y3="2.8711"
                           yFract="0.64013895"
                           z3="5.5273"
                           zFract="0.24898865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66114"
                           xFract="0.63758901"
                           y3="0.63222"
                           yFract="0.14095944"
                           z3="5.52389"
                           zFract="0.24882901"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94964"
                           xFract="0.63819622"
                           y3="2.86968"
                           yFract="0.63982235"
                           z3="5.66546"
                           zFract="0.24804919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2339"
                           xFract="0.2873814"
                           y3="1.30104"
                           yFract="0.2900792"
                           z3="7.58194"
                           zFract="0.34886654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54054"
                           xFract="0.28682987"
                           y3="3.58051"
                           yFract="0.79830863"
                           z3="7.71862"
                           zFract="0.34773365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85783"
                           xFract="0.79510092"
                           y3="1.2971"
                           yFract="0.28920073"
                           z3="7.72124"
                           zFract="0.34786968"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11904"
                           xFract="0.78827757"
                           y3="3.55396"
                           yFract="0.79238906"
                           z3="7.84958"
                           zFract="0.34651241"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.50097"
                           xFract="0.45072989"
                           y3="2.03588"
                           yFract="0.45391874"
                           z3="9.84378"
                           zFract="0.45062796"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.70418"
                           xFract="0.72177038"
                           y3="3.43063"
                           yFract="0.76489146"
                           z3="12.2068"
                           zFract="0.55335661"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07628"
                           xFract="0.13852904"
                           y3="0.6262"
                           yFract="0.13961722"
                           z3="5.40274"
                           zFract="0.25058554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36377"
                           xFract="0.13788701"
                           y3="2.87315"
                           yFract="0.64059602"
                           z3="5.52722"
                           zFract="0.248987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66315"
                           xFract="0.63794317"
                           y3="0.63253"
                           yFract="0.14102856"
                           z3="5.52163"
                           zFract="0.24871613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94881"
                           xFract="0.63823345"
                           y3="2.8679"
                           yFract="0.63942548"
                           z3="5.67011"
                           zFract="0.2482738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23479"
                           xFract="0.28756679"
                           y3="1.30092"
                           yFract="0.29005244"
                           z3="7.58287"
                           zFract="0.34890802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53787"
                           xFract="0.28614709"
                           y3="3.58201"
                           yFract="0.79864307"
                           z3="7.72694"
                           zFract="0.34813114"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85993"
                           xFract="0.79567905"
                           y3="1.29555"
                           yFract="0.28885515"
                           z3="7.72241"
                           zFract="0.34792137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11931"
                           xFract="0.78851746"
                           y3="3.55227"
                           yFract="0.79201225"
                           z3="7.84191"
                           zFract="0.34615282"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.49919"
                           xFract="0.4509644"
                           y3="2.03067"
                           yFract="0.45275712"
                           z3="9.84805"
                           zFract="0.45084313"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.68603"
                           xFract="0.71948869"
                           y3="3.41958"
                           yFract="0.76242776"
                           z3="12.22148"
                           zFract="0.55411959"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07677"
                           xFract="0.13854825"
                           y3="0.62688"
                           yFract="0.13976884"
                           z3="5.40611"
                           zFract="0.25074188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3615"
                           xFract="0.13718049"
                           y3="2.87556"
                           yFract="0.64113335"
                           z3="5.52713"
                           zFract="0.24898528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66551"
                           xFract="0.63835834"
                           y3="0.6329"
                           yFract="0.14111105"
                           z3="5.51896"
                           zFract="0.24858282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94783"
                           xFract="0.63827833"
                           y3="2.86579"
                           yFract="0.63895503"
                           z3="5.67561"
                           zFract="0.24853948"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23584"
                           xFract="0.28778533"
                           y3="1.30078"
                           yFract="0.29002123"
                           z3="7.58397"
                           zFract="0.34895709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53471"
                           xFract="0.2853407"
                           y3="3.58377"
                           yFract="0.79903548"
                           z3="7.73678"
                           zFract="0.34860127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86241"
                           xFract="0.79636175"
                           y3="1.29372"
                           yFract="0.28844713"
                           z3="7.72379"
                           zFract="0.34798234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11963"
                           xFract="0.78880034"
                           y3="3.55028"
                           yFract="0.79156856"
                           z3="7.83286"
                           zFract="0.34572852"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.49709"
                           xFract="0.45124144"
                           y3="2.02452"
                           yFract="0.45138592"
                           z3="9.85309"
                           zFract="0.45109709"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.6646"
                           xFract="0.7167939"
                           y3="3.40654"
                           yFract="0.75952037"
                           z3="12.23882"
                           zFract="0.55502078"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.07855"
                           xFract="0.13886905"
                           y3="0.62709"
                           yFract="0.13981566"
                           z3="5.40478"
                           zFract="0.25067368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36478"
                           xFract="0.13812669"
                           y3="2.87275"
                           yFract="0.64050683"
                           z3="5.52424"
                           zFract="0.24884424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66356"
                           xFract="0.63794692"
                           y3="0.63321"
                           yFract="0.14118017"
                           z3="5.51834"
                           zFract="0.24855869"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94499"
                           xFract="0.63758045"
                           y3="2.86713"
                           yFract="0.6392538"
                           z3="5.67651"
                           zFract="0.24858787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23847"
                           xFract="0.28818495"
                           y3="1.30176"
                           yFract="0.29023973"
                           z3="7.58401"
                           zFract="0.34894975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5328"
                           xFract="0.28519024"
                           y3="3.5818"
                           yFract="0.79859625"
                           z3="7.73904"
                           zFract="0.34871663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85968"
                           xFract="0.79586506"
                           y3="1.29344"
                           yFract="0.2883847"
                           z3="7.72691"
                           zFract="0.34813779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1198"
                           xFract="0.78876768"
                           y3="3.55087"
                           yFract="0.79170011"
                           z3="7.82762"
                           zFract="0.34547998"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.49805"
                           xFract="0.4519046"
                           y3="2.02022"
                           yFract="0.45042719"
                           z3="9.85735"
                           zFract="0.45130236"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.64571"
                           xFract="0.71445467"
                           y3="3.39472"
                           yFract="0.75688499"
                           z3="12.24957"
                           zFract="0.55560189"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.08037"
                           xFract="0.13919759"
                           y3="0.6273"
                           yFract="0.13986248"
                           z3="5.40343"
                           zFract="0.25060443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36813"
                           xFract="0.13909309"
                           y3="2.86988"
                           yFract="0.63986694"
                           z3="5.5213"
                           zFract="0.24870075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66156"
                           xFract="0.63752472"
                           y3="0.63353"
                           yFract="0.14125152"
                           z3="5.51771"
                           zFract="0.24853423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94209"
                           xFract="0.63686875"
                           y3="2.86849"
                           yFract="0.63955702"
                           z3="5.67743"
                           zFract="0.24863734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24115"
                           xFract="0.28859201"
                           y3="1.30276"
                           yFract="0.29046269"
                           z3="7.58405"
                           zFract="0.34894223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53086"
                           xFract="0.28503952"
                           y3="3.57978"
                           yFract="0.79814587"
                           z3="7.74136"
                           zFract="0.34883499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8569"
                           xFract="0.79535982"
                           y3="1.29315"
                           yFract="0.28832004"
                           z3="7.73009"
                           zFract="0.34829623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11997"
                           xFract="0.78873391"
                           y3="3.55147"
                           yFract="0.79183389"
                           z3="7.82227"
                           zFract="0.34522623"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.49903"
                           xFract="0.45258274"
                           y3="2.01582"
                           yFract="0.44944617"
                           z3="9.8617"
                           zFract="0.45151198"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.62643"
                           xFract="0.71206781"
                           y3="3.38265"
                           yFract="0.75419387"
                           z3="12.26055"
                           zFract="0.55619538"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.0767"
                           xFract="0.1384492"
                           y3="0.62765"
                           yFract="0.13994051"
                           z3="5.40424"
                           zFract="0.25065263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37042"
                           xFract="0.13974128"
                           y3="2.86803"
                           yFract="0.63945446"
                           z3="5.51905"
                           zFract="0.24859115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6625"
                           xFract="0.63790525"
                           y3="0.63174"
                           yFract="0.14085242"
                           z3="5.51802"
                           zFract="0.24854912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94206"
                           xFract="0.6368474"
                           y3="2.86863"
                           yFract="0.63958824"
                           z3="5.67402"
                           zFract="0.24847642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23907"
                           xFract="0.28822986"
                           y3="1.3024"
                           yFract="0.29038242"
                           z3="7.5822"
                           zFract="0.34886161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53114"
                           xFract="0.28523359"
                           y3="3.57852"
                           yFract="0.79786494"
                           z3="7.73821"
                           zFract="0.34868776"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85615"
                           xFract="0.79524369"
                           y3="1.29289"
                           yFract="0.28826208"
                           z3="7.73045"
                           zFract="0.3483158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11979"
                           xFract="0.78866135"
                           y3="3.55181"
                           yFract="0.79190969"
                           z3="7.82074"
                           zFract="0.34515405"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.5025"
                           xFract="0.45351459"
                           y3="2.01347"
                           yFract="0.44892221"
                           z3="9.86768"
                           zFract="0.45178785"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.60215"
                           xFract="0.7090075"
                           y3="3.36794"
                           yFract="0.75091413"
                           z3="12.26834"
                           zFract="0.5566573"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06568"
                           xFract="0.1362021"
                           y3="0.6287"
                           yFract="0.14017462"
                           z3="5.40669"
                           zFract="0.25079819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37731"
                           xFract="0.14169083"
                           y3="2.86247"
                           yFract="0.63821481"
                           z3="5.51232"
                           zFract="0.24826323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66532"
                           xFract="0.63904462"
                           y3="0.62639"
                           yFract="0.13965959"
                           z3="5.51894"
                           zFract="0.2485933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94199"
                           xFract="0.63678722"
                           y3="2.86905"
                           yFract="0.63968188"
                           z3="5.66378"
                           zFract="0.24799311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23283"
                           xFract="0.28714233"
                           y3="1.30133"
                           yFract="0.29014385"
                           z3="7.57666"
                           zFract="0.34862019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53199"
                           xFract="0.28581996"
                           y3="3.57472"
                           yFract="0.79701769"
                           z3="7.72878"
                           zFract="0.34824704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85392"
                           xFract="0.79489587"
                           y3="1.29214"
                           yFract="0.28809486"
                           z3="7.73152"
                           zFract="0.34837394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11925"
                           xFract="0.78844256"
                           y3="3.55284"
                           yFract="0.79213934"
                           z3="7.81617"
                           zFract="0.34493841"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.51289"
                           xFract="0.45630849"
                           y3="2.0064"
                           yFract="0.44734589"
                           z3="9.88561"
                           zFract="0.45261507"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.52929"
                           xFract="0.69982272"
                           y3="3.32381"
                           yFract="0.74107493"
                           z3="12.29173"
                           zFract="0.55804407"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.04366"
                           xFract="0.13170954"
                           y3="0.63082"
                           yFract="0.1406473"
                           z3="5.41158"
                           zFract="0.25108875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39107"
                           xFract="0.14558494"
                           y3="2.85136"
                           yFract="0.63573773"
                           z3="5.49887"
                           zFract="0.24760792"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67094"
                           xFract="0.64131949"
                           y3="0.61569"
                           yFract="0.13727392"
                           z3="5.52078"
                           zFract="0.2486817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94185"
                           xFract="0.63666686"
                           y3="2.86989"
                           yFract="0.63986917"
                           z3="5.64331"
                           zFract="0.24702695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22035"
                           xFract="0.28496948"
                           y3="1.29917"
                           yFract="0.28966226"
                           z3="7.56559"
                           zFract="0.34813787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53369"
                           xFract="0.28699158"
                           y3="3.56713"
                           yFract="0.79532543"
                           z3="7.7099"
                           zFract="0.34736462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84946"
                           xFract="0.79420132"
                           y3="1.29063"
                           yFract="0.28775819"
                           z3="7.73366"
                           zFract="0.34849023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11817"
                           xFract="0.78800497"
                           y3="3.5549"
                           yFract="0.79259864"
                           z3="7.80701"
                           zFract="0.3445062"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.53367"
                           xFract="0.46189517"
                           y3="1.99227"
                           yFract="0.44419547"
                           z3="9.92148"
                           zFract="0.45426996"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.38357"
                           xFract="0.68145316"
                           y3="3.23555"
                           yFract="0.72139653"
                           z3="12.33851"
                           zFract="0.56081761"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.0556"
                           xFract="0.13414561"
                           y3="0.62967"
                           yFract="0.14039089"
                           z3="5.40893"
                           zFract="0.25093127"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38361"
                           xFract="0.14347411"
                           y3="2.85738"
                           yFract="0.63707994"
                           z3="5.50616"
                           zFract="0.24796311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66789"
                           xFract="0.64008568"
                           y3="0.62149"
                           yFract="0.13856708"
                           z3="5.51978"
                           zFract="0.24863367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94193"
                           xFract="0.63673231"
                           y3="2.86944"
                           yFract="0.63976884"
                           z3="5.6544"
                           zFract="0.24755036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22712"
                           xFract="0.28614837"
                           y3="1.30034"
                           yFract="0.28992312"
                           z3="7.57159"
                           zFract="0.34839927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53276"
                           xFract="0.28635532"
                           y3="3.57124"
                           yFract="0.7962418"
                           z3="7.72013"
                           zFract="0.34784278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85188"
                           xFract="0.79457811"
                           y3="1.29145"
                           yFract="0.28794101"
                           z3="7.7325"
                           zFract="0.34842719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11875"
                           xFract="0.78824149"
                           y3="3.55378"
                           yFract="0.79234892"
                           z3="7.81197"
                           zFract="0.34474025"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52241"
                           xFract="0.45886755"
                           y3="1.99993"
                           yFract="0.44590334"
                           z3="9.90204"
                           zFract="0.45337307"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.46256"
                           xFract="0.69141101"
                           y3="3.28339"
                           yFract="0.73206291"
                           z3="12.31315"
                           zFract="0.55931407"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05507"
                           xFract="0.1340387"
                           y3="0.62971"
                           yFract="0.14039981"
                           z3="5.40892"
                           zFract="0.25093226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38379"
                           xFract="0.14354556"
                           y3="2.85705"
                           yFract="0.63700637"
                           z3="5.50588"
                           zFract="0.24794994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66795"
                           xFract="0.64013282"
                           y3="0.62117"
                           yFract="0.13849574"
                           z3="5.51978"
                           zFract="0.24863403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94204"
                           xFract="0.63675357"
                           y3="2.86944"
                           yFract="0.63976884"
                           z3="5.65391"
                           zFract="0.24752694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22684"
                           xFract="0.28609757"
                           y3="1.30031"
                           yFract="0.28991643"
                           z3="7.57135"
                           zFract="0.34838882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53281"
                           xFract="0.28642052"
                           y3="3.57074"
                           yFract="0.79613032"
                           z3="7.71974"
                           zFract="0.34782508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85158"
                           xFract="0.79451456"
                           y3="1.2915"
                           yFract="0.28795216"
                           z3="7.73264"
                           zFract="0.34843457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11873"
                           xFract="0.78824096"
                           y3="3.55375"
                           yFract="0.79234223"
                           z3="7.81172"
                           zFract="0.34472858"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.5233"
                           xFract="0.45906516"
                           y3="1.9997"
                           yFract="0.44585206"
                           z3="9.90286"
                           zFract="0.45340955"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.45724"
                           xFract="0.69074345"
                           y3="3.28014"
                           yFract="0.73133829"
                           z3="12.31468"
                           zFract="0.55940699"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05349"
                           xFract="0.13372214"
                           y3="0.62981"
                           yFract="0.14042211"
                           z3="5.4089"
                           zFract="0.25093571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38431"
                           xFract="0.14375937"
                           y3="2.85603"
                           yFract="0.63677895"
                           z3="5.50505"
                           zFract="0.24791101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66811"
                           xFract="0.64027037"
                           y3="0.62021"
                           yFract="0.1382817"
                           z3="5.51977"
                           zFract="0.2486347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94239"
                           xFract="0.63682124"
                           y3="2.86944"
                           yFract="0.63976884"
                           z3="5.65245"
                           zFract="0.2474571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22599"
                           xFract="0.28594213"
                           y3="1.30023"
                           yFract="0.2898986"
                           z3="7.57061"
                           zFract="0.34835651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53294"
                           xFract="0.28661446"
                           y3="3.56922"
                           yFract="0.79579142"
                           z3="7.71859"
                           zFract="0.34777303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85069"
                           xFract="0.79432584"
                           y3="1.29165"
                           yFract="0.28798561"
                           z3="7.73305"
                           zFract="0.34845622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11866"
                           xFract="0.78823853"
                           y3="3.55365"
                           yFract="0.79231994"
                           z3="7.81097"
                           zFract="0.34469358"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52598"
                           xFract="0.45965769"
                           y3="1.99903"
                           yFract="0.44570268"
                           z3="9.90532"
                           zFract="0.45351892"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.4413"
                           xFract="0.68874575"
                           y3="3.27038"
                           yFract="0.72916221"
                           z3="12.31925"
                           zFract="0.55968476"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05032"
                           xFract="0.13308596"
                           y3="0.63002"
                           yFract="0.14046893"
                           z3="5.40887"
                           zFract="0.25094309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38536"
                           xFract="0.14418671"
                           y3="2.85401"
                           yFract="0.63632857"
                           z3="5.50337"
                           zFract="0.24783215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66845"
                           xFract="0.64055045"
                           y3="0.61828"
                           yFract="0.13785138"
                           z3="5.51975"
                           zFract="0.248636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94309"
                           xFract="0.63695657"
                           y3="2.86944"
                           yFract="0.63976884"
                           z3="5.64951"
                           zFract="0.24731646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22429"
                           xFract="0.28563235"
                           y3="1.30006"
                           yFract="0.28986069"
                           z3="7.56915"
                           zFract="0.34829286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53319"
                           xFract="0.28699932"
                           y3="3.56619"
                           yFract="0.79511585"
                           z3="7.71627"
                           zFract="0.34766798"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84892"
                           xFract="0.79394921"
                           y3="1.29196"
                           yFract="0.28805472"
                           z3="7.73388"
                           zFract="0.34849994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11852"
                           xFract="0.78823257"
                           y3="3.55346"
                           yFract="0.79227758"
                           z3="7.80946"
                           zFract="0.34462311"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.53135"
                           xFract="0.46084691"
                           y3="1.99767"
                           yFract="0.44539945"
                           z3="9.91024"
                           zFract="0.45373767"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.40941"
                           xFract="0.68474842"
                           y3="3.25086"
                           yFract="0.72481004"
                           z3="12.32839"
                           zFract="0.56024033"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.0440"
                           xFract="0.13181747"
                           y3="0.63044"
                           yFract="0.14056257"
                           z3="5.4088"
                           zFract="0.25095733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38745"
                           xFract="0.14504057"
                           y3="2.84996"
                           yFract="0.63542559"
                           z3="5.50003"
                           zFract="0.2476754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66911"
                           xFract="0.64110675"
                           y3="0.61442"
                           yFract="0.13699076"
                           z3="5.51971"
                           zFract="0.24863866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94448"
                           xFract="0.63722419"
                           y3="2.86945"
                           yFract="0.63977107"
                           z3="5.64364"
                           zFract="0.24703566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2209"
                           xFract="0.28501472"
                           y3="1.29972"
                           yFract="0.28978489"
                           z3="7.56621"
                           zFract="0.34816459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53371"
                           xFract="0.28777399"
                           y3="3.56012"
                           yFract="0.79376249"
                           z3="7.71163"
                           zFract="0.34745784"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84536"
                           xFract="0.7931921"
                           y3="1.29258"
                           yFract="0.28819296"
                           z3="7.73554"
                           zFract="0.34858745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11823"
                           xFract="0.78822093"
                           y3="3.55306"
                           yFract="0.79218839"
                           z3="7.80644"
                           zFract="0.34448222"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.54208"
                           xFract="0.46322342"
                           y3="1.99495"
                           yFract="0.444793"
                           z3="9.92009"
                           zFract="0.45417568"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.34563"
                           xFract="0.67675488"
                           y3="3.21181"
                           yFract="0.71610347"
                           z3="12.34668"
                           zFract="0.56135195"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.03135"
                           xFract="0.12927857"
                           y3="0.63128"
                           yFract="0.14074986"
                           z3="5.40866"
                           zFract="0.25098582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39163"
                           xFract="0.14674829"
                           y3="2.84186"
                           yFract="0.63361961"
                           z3="5.49334"
                           zFract="0.24736143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67044"
                           xFract="0.64222017"
                           y3="0.60671"
                           yFract="0.13527174"
                           z3="5.51964"
                           zFract="0.24864439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94726"
                           xFract="0.63775942"
                           y3="2.86947"
                           yFract="0.63977552"
                           z3="5.63189"
                           zFract="0.2464736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21412"
                           xFract="0.28377836"
                           y3="1.29905"
                           yFract="0.28963551"
                           z3="7.56034"
                           zFract="0.34790851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53474"
                           xFract="0.28932142"
                           y3="3.54798"
                           yFract="0.79105576"
                           z3="7.70236"
                           zFract="0.34703807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83824"
                           xFract="0.79167899"
                           y3="1.29381"
                           yFract="0.2884672"
                           z3="7.73885"
                           zFract="0.348762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11766"
                           xFract="0.78819736"
                           y3="3.55228"
                           yFract="0.79201448"
                           z3="7.80039"
                           zFract="0.34419991"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.56354"
                           xFract="0.46797533"
                           y3="1.98952"
                           yFract="0.44358233"
                           z3="9.93977"
                           zFract="0.45505073"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.21807"
                           xFract="0.66076556"
                           y3="3.13373"
                           yFract="0.6986948"
                           z3="12.38326"
                           zFract="0.56357516"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.03313"
                           xFract="0.12978262"
                           y3="0.62984"
                           yFract="0.1404288"
                           z3="5.40649"
                           zFract="0.25088078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38879"
                           xFract="0.14630808"
                           y3="2.84088"
                           yFract="0.63340111"
                           z3="5.49481"
                           zFract="0.24744058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66782"
                           xFract="0.64171809"
                           y3="0.60667"
                           yFract="0.13526282"
                           z3="5.51881"
                           zFract="0.24861289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94813"
                           xFract="0.63798759"
                           y3="2.86893"
                           yFract="0.63965513"
                           z3="5.63382"
                           zFract="0.24656299"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21458"
                           xFract="0.28394504"
                           y3="1.29835"
                           yFract="0.28947943"
                           z3="7.55986"
                           zFract="0.34788572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53381"
                           xFract="0.28958032"
                           y3="3.54403"
                           yFract="0.79017507"
                           z3="7.70368"
                           zFract="0.34710958"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83593"
                           xFract="0.79124795"
                           y3="1.29367"
                           yFract="0.28843598"
                           z3="7.73923"
                           zFract="0.34878682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11804"
                           xFract="0.7884252"
                           y3="3.55089"
                           yFract="0.79170457"
                           z3="7.79971"
                           zFract="0.34416908"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.57038"
                           xFract="0.46907003"
                           y3="1.99157"
                           yFract="0.4440394"
                           z3="9.94097"
                           zFract="0.45508415"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.18104"
                           xFract="0.656191"
                           y3="3.11046"
                           yFract="0.69350653"
                           z3="12.39166"
                           zFract="0.56411693"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.03641"
                           xFract="0.13071217"
                           y3="0.62718"
                           yFract="0.13983572"
                           z3="5.40247"
                           zFract="0.25068621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38355"
                           xFract="0.14549606"
                           y3="2.83907"
                           yFract="0.63299756"
                           z3="5.49752"
                           zFract="0.24758649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66297"
                           xFract="0.64078933"
                           y3="0.60659"
                           yFract="0.13524499"
                           z3="5.51727"
                           zFract="0.2485544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94972"
                           xFract="0.63840494"
                           y3="2.86794"
                           yFract="0.6394344"
                           z3="5.63739"
                           zFract="0.24672838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21542"
                           xFract="0.28425293"
                           y3="1.29704"
                           yFract="0.28918736"
                           z3="7.55896"
                           zFract="0.34784305"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53209"
                           xFract="0.29005855"
                           y3="3.53673"
                           yFract="0.78854746"
                           z3="7.7061"
                           zFract="0.34724084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83165"
                           xFract="0.79044827"
                           y3="1.29342"
                           yFract="0.28838024"
                           z3="7.73995"
                           zFract="0.34883353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11874"
                           xFract="0.78884707"
                           y3="3.54831"
                           yFract="0.79112933"
                           z3="7.79844"
                           zFract="0.34411149"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.58302"
                           xFract="0.47109167"
                           y3="1.99537"
                           yFract="0.44488665"
                           z3="9.94318"
                           zFract="0.45514553"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.11264"
                           xFract="0.64774075"
                           y3="3.06748"
                           yFract="0.68392373"
                           z3="12.40717"
                           zFract="0.56511737"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.04299"
                           xFract="0.13257624"
                           y3="0.62185"
                           yFract="0.13864735"
                           z3="5.39444"
                           zFract="0.25029752"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37305"
                           xFract="0.14386926"
                           y3="2.83544"
                           yFract="0.63218821"
                           z3="5.50294"
                           zFract="0.24787841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65328"
                           xFract="0.63893374"
                           y3="0.60643"
                           yFract="0.13520931"
                           z3="5.5142"
                           zFract="0.24843788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95292"
                           xFract="0.63924349"
                           y3="2.86596"
                           yFract="0.63899294"
                           z3="5.64453"
                           zFract="0.2470591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21711"
                           xFract="0.28486952"
                           y3="1.29443"
                           yFract="0.28860543"
                           z3="7.55717"
                           zFract="0.34775813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52866"
                           xFract="0.29101694"
                           y3="3.52213"
                           yFract="0.78529226"
                           z3="7.71095"
                           zFract="0.3475038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82311"
                           xFract="0.78885277"
                           y3="1.29292"
                           yFract="0.28826876"
                           z3="7.74137"
                           zFract="0.34892596"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12015"
                           xFract="0.78969275"
                           y3="3.54315"
                           yFract="0.78997886"
                           z3="7.7959"
                           zFract="0.34399627"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.60829"
                           xFract="0.47513302"
                           y3="2.00297"
                           yFract="0.44658114"
                           z3="9.94759"
                           zFract="0.45526785"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.97586"
                           xFract="0.63084189"
                           y3="2.98154"
                           yFract="0.66476259"
                           z3="12.43818"
                           zFract="0.56711769"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.03925"
                           xFract="0.13151667"
                           y3="0.62488"
                           yFract="0.13932292"
                           z3="5.39901"
                           zFract="0.25051872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37902"
                           xFract="0.14479464"
                           y3="2.8375"
                           yFract="0.63264751"
                           z3="5.49986"
                           zFract="0.24771252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65879"
                           xFract="0.63998899"
                           y3="0.60652"
                           yFract="0.13522938"
                           z3="5.51595"
                           zFract="0.24850435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9511"
                           xFract="0.63876613"
                           y3="2.86709"
                           yFract="0.63924488"
                           z3="5.64047"
                           zFract="0.24687104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21615"
                           xFract="0.28451845"
                           y3="1.29592"
                           yFract="0.28893764"
                           z3="7.55819"
                           zFract="0.34780651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53061"
                           xFract="0.29047211"
                           y3="3.53043"
                           yFract="0.78714282"
                           z3="7.7082"
                           zFract="0.34735465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82797"
                           xFract="0.78976125"
                           y3="1.2932"
                           yFract="0.28833119"
                           z3="7.74056"
                           zFract="0.34887328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11935"
                           xFract="0.78921156"
                           y3="3.54609"
                           yFract="0.79063436"
                           z3="7.79735"
                           zFract="0.34406204"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.59392"
                           xFract="0.47283467"
                           y3="1.99865"
                           yFract="0.44561795"
                           z3="9.94508"
                           zFract="0.45519818"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.05364"
                           xFract="0.64045141"
                           y3="3.03041"
                           yFract="0.67565862"
                           z3="12.42055"
                           zFract="0.56598039"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.04376"
                           xFract="0.13282839"
                           y3="0.62092"
                           yFract="0.13844"
                           z3="5.39832"
                           zFract="0.25047979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37546"
                           xFract="0.14372656"
                           y3="2.84092"
                           yFract="0.63341003"
                           z3="5.50337"
                           zFract="0.24788257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65737"
                           xFract="0.6393113"
                           y3="0.61015"
                           yFract="0.13603872"
                           z3="5.51527"
                           zFract="0.24847032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94862"
                           xFract="0.63854212"
                           y3="2.86479"
                           yFract="0.63873207"
                           z3="5.64653"
                           zFract="0.24716776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2173"
                           xFract="0.28511727"
                           y3="1.29253"
                           yFract="0.28818181"
                           z3="7.55818"
                           zFract="0.34780838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52873"
                           xFract="0.28966663"
                           y3="3.53441"
                           yFract="0.7880302"
                           z3="7.71149"
                           zFract="0.34750855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83169"
                           xFract="0.79100132"
                           y3="1.28851"
                           yFract="0.28728551"
                           z3="7.73532"
                           zFract="0.34862332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11974"
                           xFract="0.78936914"
                           y3="3.54535"
                           yFract="0.79046937"
                           z3="7.79986"
                           zFract="0.3441805"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.59149"
                           xFract="0.47203281"
                           y3="2.00164"
                           yFract="0.4462846"
                           z3="9.9408"
                           zFract="0.4549984"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.04548"
                           xFract="0.63952578"
                           y3="3.02454"
                           yFract="0.67434985"
                           z3="12.42548"
                           zFract="0.56624618"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05558"
                           xFract="0.13626636"
                           y3="0.61054"
                           yFract="0.13612568"
                           z3="5.39652"
                           zFract="0.25037815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36611"
                           xFract="0.14092492"
                           y3="2.84987"
                           yFract="0.63540552"
                           z3="5.51258"
                           zFract="0.24832885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65365"
                           xFract="0.6375337"
                           y3="0.61968"
                           yFract="0.13816353"
                           z3="5.51348"
                           zFract="0.24838074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9421"
                           xFract="0.6379491"
                           y3="2.85878"
                           yFract="0.63739209"
                           z3="5.66242"
                           zFract="0.24794582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22031"
                           xFract="0.28668543"
                           y3="1.28365"
                           yFract="0.28620193"
                           z3="7.55816"
                           zFract="0.34781358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52379"
                           xFract="0.28755098"
                           y3="3.54486"
                           yFract="0.79036012"
                           z3="7.72013"
                           zFract="0.34791272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84144"
                           xFract="0.79425456"
                           y3="1.27619"
                           yFract="0.28453865"
                           z3="7.72157"
                           zFract="0.34796745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12076"
                           xFract="0.78978291"
                           y3="3.5434"
                           yFract="0.7900346"
                           z3="7.80646"
                           zFract="0.344492"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.58512"
                           xFract="0.46993168"
                           y3="2.00947"
                           yFract="0.44803038"
                           z3="9.92959"
                           zFract="0.45447516"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.02407"
                           xFract="0.63709585"
                           y3="3.00915"
                           yFract="0.6709185"
                           z3="12.43843"
                           zFract="0.56694425"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06032"
                           xFract="0.13764476"
                           y3="0.60638"
                           yFract="0.13519817"
                           z3="5.3958"
                           zFract="0.25033747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36237"
                           xFract="0.13980316"
                           y3="2.85346"
                           yFract="0.63620594"
                           z3="5.51627"
                           zFract="0.24850763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65215"
                           xFract="0.63682056"
                           y3="0.62349"
                           yFract="0.139013"
                           z3="5.51276"
                           zFract="0.24834476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93949"
                           xFract="0.63771217"
                           y3="2.85637"
                           yFract="0.63685476"
                           z3="5.66879"
                           zFract="0.24825772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22152"
                           xFract="0.28731363"
                           y3="1.2801"
                           yFract="0.28541042"
                           z3="7.55815"
                           zFract="0.34781555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52181"
                           xFract="0.28670395"
                           y3="3.54904"
                           yFract="0.79129209"
                           z3="7.72359"
                           zFract="0.34807459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84535"
                           xFract="0.79555802"
                           y3="1.27126"
                           yFract="0.28343946"
                           z3="7.71607"
                           zFract="0.34770508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12117"
                           xFract="0.78994769"
                           y3="3.54263"
                           yFract="0.78986292"
                           z3="7.80911"
                           zFract="0.34461705"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.58257"
                           xFract="0.46908996"
                           y3="2.01261"
                           yFract="0.44873047"
                           z3="9.9251"
                           zFract="0.45426557"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.0155"
                           xFract="0.63612428"
                           y3="3.00298"
                           yFract="0.66954284"
                           z3="12.44362"
                           zFract="0.56722399"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06226"
                           xFract="0.13807202"
                           y3="0.60591"
                           yFract="0.13509338"
                           z3="5.39183"
                           zFract="0.25014548"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35925"
                           xFract="0.13890233"
                           y3="2.85614"
                           yFract="0.63680347"
                           z3="5.51664"
                           zFract="0.2485296"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65322"
                           xFract="0.63708184"
                           y3="0.6230"
                           yFract="0.13890375"
                           z3="5.51185"
                           zFract="0.24829958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93948"
                           xFract="0.63785573"
                           y3="2.85506"
                           yFract="0.63656268"
                           z3="5.66865"
                           zFract="0.24825333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22647"
                           xFract="0.2881862"
                           y3="1.28086"
                           yFract="0.28557987"
                           z3="7.5593"
                           zFract="0.34785422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5228"
                           xFract="0.28723408"
                           y3="3.54599"
                           yFract="0.79061207"
                           z3="7.72883"
                           zFract="0.34832389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84506"
                           xFract="0.7953087"
                           y3="1.2730"
                           yFract="0.28382741"
                           z3="7.71504"
                           zFract="0.34765445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11856"
                           xFract="0.78970854"
                           y3="3.54024"
                           yFract="0.78933005"
                           z3="7.81374"
                           zFract="0.34484687"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.57729"
                           xFract="0.46774044"
                           y3="2.01557"
                           yFract="0.44939043"
                           z3="9.91925"
                           zFract="0.45400004"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.0119"
                           xFract="0.6358259"
                           y3="2.9994"
                           yFract="0.66874465"
                           z3="12.4482"
                           zFract="0.5674563"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06331"
                           xFract="0.13830167"
                           y3="0.60567"
                           yFract="0.13503987"
                           z3="5.38968"
                           zFract="0.25004147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35757"
                           xFract="0.13841538"
                           y3="2.8576"
                           yFract="0.637129"
                           z3="5.51684"
                           zFract="0.24854144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6538"
                           xFract="0.63722285"
                           y3="0.62274"
                           yFract="0.13884578"
                           z3="5.51136"
                           zFract="0.24827524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93947"
                           xFract="0.63793265"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.66857"
                           zFract="0.24825077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22915"
                           xFract="0.28865879"
                           y3="1.28127"
                           yFract="0.28567129"
                           z3="7.55991"
                           zFract="0.34787456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52333"
                           xFract="0.2875198"
                           y3="3.54434"
                           yFract="0.79024419"
                           z3="7.73165"
                           zFract="0.34845808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84491"
                           xFract="0.79517531"
                           y3="1.27394"
                           yFract="0.28403699"
                           z3="7.71448"
                           zFract="0.34762691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11715"
                           xFract="0.78957922"
                           y3="3.53895"
                           yFract="0.78904243"
                           z3="7.81624"
                           zFract="0.34497097"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.57444"
                           xFract="0.46701064"
                           y3="2.01718"
                           yFract="0.44974939"
                           z3="9.91609"
                           zFract="0.45385658"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.00996"
                           xFract="0.63566519"
                           y3="2.99747"
                           yFract="0.66831434"
                           z3="12.45068"
                           zFract="0.56758206"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.0636"
                           xFract="0.13828332"
                           y3="0.60634"
                           yFract="0.13518925"
                           z3="5.38988"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35729"
                           xFract="0.13829017"
                           y3="2.85824"
                           yFract="0.63727169"
                           z3="5.51704"
                           zFract="0.24855061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65488"
                           xFract="0.63766931"
                           y3="0.6206"
                           yFract="0.13836865"
                           z3="5.51193"
                           zFract="0.24830257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93955"
                           xFract="0.6379048"
                           y3="2.85474"
                           yFract="0.63649133"
                           z3="5.66635"
                           zFract="0.24814522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23051"
                           xFract="0.28889617"
                           y3="1.2815"
                           yFract="0.28572257"
                           z3="7.55852"
                           zFract="0.34780471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52424"
                           xFract="0.28763687"
                           y3="3.54487"
                           yFract="0.79036235"
                           z3="7.73124"
                           zFract="0.34843524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84631"
                           xFract="0.79538821"
                           y3="1.27446"
                           yFract="0.28415293"
                           z3="7.71384"
                           zFract="0.34759182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11619"
                           xFract="0.78952024"
                           y3="3.53781"
                           yFract="0.78878826"
                           z3="7.81899"
                           zFract="0.3451053"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.56869"
                           xFract="0.46574573"
                           y3="2.01856"
                           yFract="0.45005708"
                           z3="9.91809"
                           zFract="0.45396517"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.00819"
                           xFract="0.63560731"
                           y3="2.99491"
                           yFract="0.66774356"
                           z3="12.45299"
                           zFract="0.56770036"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06404"
                           xFract="0.13825288"
                           y3="0.60738"
                           yFract="0.13542113"
                           z3="5.3902"
                           zFract="0.25006103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35687"
                           xFract="0.13809902"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.51736"
                           zFract="0.24856526"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65653"
                           xFract="0.63834926"
                           y3="0.61735"
                           yFract="0.13764403"
                           z3="5.51279"
                           zFract="0.24834379"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93968"
                           xFract="0.63786441"
                           y3="2.85533"
                           yFract="0.63662288"
                           z3="5.66296"
                           zFract="0.24798402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23257"
                           xFract="0.28925555"
                           y3="1.28185"
                           yFract="0.2858006"
                           z3="7.55639"
                           zFract="0.34769775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52561"
                           xFract="0.28781177"
                           y3="3.54568"
                           yFract="0.79054295"
                           z3="7.73062"
                           zFract="0.3484007"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84845"
                           xFract="0.7957142"
                           y3="1.27525"
                           yFract="0.28432907"
                           z3="7.71286"
                           zFract="0.34753812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11472"
                           xFract="0.78942818"
                           y3="3.53608"
                           yFract="0.78840254"
                           z3="7.82318"
                           zFract="0.34530999"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.55992"
                           xFract="0.46381478"
                           y3="2.02068"
                           yFract="0.45052975"
                           z3="9.92113"
                           zFract="0.45413027"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.00549"
                           xFract="0.63551736"
                           y3="2.99102"
                           yFract="0.66687625"
                           z3="12.45652"
                           zFract="0.56788108"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06415"
                           xFract="0.13824416"
                           y3="0.60765"
                           yFract="0.13548132"
                           z3="5.39028"
                           zFract="0.25006403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35676"
                           xFract="0.13804999"
                           y3="2.85948"
                           yFract="0.63754816"
                           z3="5.51744"
                           zFract="0.24856893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65697"
                           xFract="0.63852873"
                           y3="0.6165"
                           yFract="0.13745452"
                           z3="5.51302"
                           zFract="0.24835478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93971"
                           xFract="0.63785244"
                           y3="2.85549"
                           yFract="0.63665855"
                           z3="5.66207"
                           zFract="0.24794171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23311"
                           xFract="0.28934996"
                           y3="1.28194"
                           yFract="0.28582067"
                           z3="7.55583"
                           zFract="0.34766964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52597"
                           xFract="0.28785693"
                           y3="3.5459"
                           yFract="0.790592"
                           z3="7.73046"
                           zFract="0.34839175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84901"
                           xFract="0.79579914"
                           y3="1.27546"
                           yFract="0.28437589"
                           z3="7.7126"
                           zFract="0.3475239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11434"
                           xFract="0.78940469"
                           y3="3.53563"
                           yFract="0.78830221"
                           z3="7.82428"
                           zFract="0.3453637"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.55762"
                           xFract="0.46330904"
                           y3="2.02123"
                           yFract="0.45065238"
                           z3="9.92193"
                           zFract="0.4541737"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.00478"
                           xFract="0.63549338"
                           y3="2.9900"
                           yFract="0.66664883"
                           z3="12.45744"
                           zFract="0.56792821"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06503"
                           xFract="0.13832766"
                           y3="0.60843"
                           yFract="0.13565523"
                           z3="5.39081"
                           zFract="0.25008518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3588"
                           xFract="0.13864985"
                           y3="2.85763"
                           yFract="0.63713568"
                           z3="5.51816"
                           zFract="0.24860008"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65696"
                           xFract="0.63855456"
                           y3="0.61625"
                           yFract="0.13739878"
                           z3="5.51424"
                           zFract="0.24841275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93915"
                           xFract="0.63771974"
                           y3="2.85571"
                           yFract="0.6367076"
                           z3="5.6629"
                           zFract="0.24798209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23396"
                           xFract="0.28949985"
                           y3="1.28207"
                           yFract="0.28584965"
                           z3="7.5546"
                           zFract="0.34760898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52641"
                           xFract="0.28786314"
                           y3="3.54661"
                           yFract="0.7907503"
                           z3="7.72858"
                           zFract="0.34830065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84749"
                           xFract="0.79542531"
                           y3="1.27618"
                           yFract="0.28453642"
                           z3="7.71554"
                           zFract="0.3476657"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11637"
                           xFract="0.78980937"
                           y3="3.53552"
                           yFract="0.78827768"
                           z3="7.82486"
                           zFract="0.34538538"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.55159"
                           xFract="0.46191226"
                           y3="2.02331"
                           yFract="0.45111614"
                           z3="9.9226"
                           zFract="0.45421922"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.00171"
                           xFract="0.63529191"
                           y3="2.98647"
                           yFract="0.66586178"
                           z3="12.45907"
                           zFract="0.56801982"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06645"
                           xFract="0.13846003"
                           y3="0.60971"
                           yFract="0.13594062"
                           z3="5.39168"
                           zFract="0.25011997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36214"
                           xFract="0.13963208"
                           y3="2.8546"
                           yFract="0.63646012"
                           z3="5.51934"
                           zFract="0.24865114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65695"
                           xFract="0.63859705"
                           y3="0.61585"
                           yFract="0.13730959"
                           z3="5.51622"
                           zFract="0.2485068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93823"
                           xFract="0.63750189"
                           y3="2.85607"
                           yFract="0.63678787"
                           z3="5.66427"
                           zFract="0.24804874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23535"
                           xFract="0.28974636"
                           y3="1.28227"
                           yFract="0.28589425"
                           z3="7.55258"
                           zFract="0.34750939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52713"
                           xFract="0.2878724"
                           y3="3.54778"
                           yFract="0.79101117"
                           z3="7.72553"
                           zFract="0.34815282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84499"
                           xFract="0.79481205"
                           y3="1.27735"
                           yFract="0.28479729"
                           z3="7.72035"
                           zFract="0.34789775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11969"
                           xFract="0.79047121"
                           y3="3.53534"
                           yFract="0.78823755"
                           z3="7.82581"
                           zFract="0.34542089"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.54175"
                           xFract="0.45963229"
                           y3="2.02671"
                           yFract="0.4518742"
                           z3="9.92369"
                           zFract="0.45429333"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.99668"
                           xFract="0.63496029"
                           y3="2.9807"
                           yFract="0.66457531"
                           z3="12.46173"
                           zFract="0.56816939"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06541"
                           xFract="0.13818678"
                           y3="0.61036"
                           yFract="0.13608555"
                           z3="5.39182"
                           zFract="0.25012848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36263"
                           xFract="0.13973348"
                           y3="2.85454"
                           yFract="0.63644674"
                           z3="5.51841"
                           zFract="0.24860598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65837"
                           xFract="0.63893488"
                           y3="0.61528"
                           yFract="0.13718251"
                           z3="5.51644"
                           zFract="0.24851403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93949"
                           xFract="0.63779324"
                           y3="2.85564"
                           yFract="0.63669199"
                           z3="5.66581"
                           zFract="0.24811843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23451"
                           xFract="0.28962284"
                           y3="1.28192"
                           yFract="0.28581621"
                           z3="7.55313"
                           zFract="0.34753833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52779"
                           xFract="0.28789671"
                           y3="3.54871"
                           yFract="0.79121852"
                           z3="7.72534"
                           zFract="0.3481404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84439"
                           xFract="0.79460942"
                           y3="1.27813"
                           yFract="0.28497119"
                           z3="7.72326"
                           zFract="0.34803538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12127"
                           xFract="0.79079555"
                           y3="3.53517"
                           yFract="0.78819965"
                           z3="7.82516"
                           zFract="0.34538597"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.53694"
                           xFract="0.45844471"
                           y3="2.02903"
                           yFract="0.45239146"
                           z3="9.92353"
                           zFract="0.45429579"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.99326"
                           xFract="0.6346956"
                           y3="2.97713"
                           yFract="0.66377934"
                           z3="12.46275"
                           zFract="0.56823331"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06229"
                           xFract="0.13736702"
                           y3="0.61231"
                           yFract="0.13652032"
                           z3="5.39222"
                           zFract="0.25015309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3641"
                           xFract="0.14003877"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.51561"
                           zFract="0.24847003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66263"
                           xFract="0.63994949"
                           y3="0.61356"
                           yFract="0.13679902"
                           z3="5.51708"
                           zFract="0.24853479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94329"
                           xFract="0.63867339"
                           y3="2.85433"
                           yFract="0.63639992"
                           z3="5.67043"
                           zFract="0.24832748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23202"
                           xFract="0.28925473"
                           y3="1.2809"
                           yFract="0.28558879"
                           z3="7.55478"
                           zFract="0.34762502"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52979"
                           xFract="0.28797017"
                           y3="3.55153"
                           yFract="0.79184726"
                           z3="7.72479"
                           zFract="0.34810399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8426"
                           xFract="0.79400348"
                           y3="1.28047"
                           yFract="0.28549292"
                           z3="7.73198"
                           zFract="0.34844778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12601"
                           xFract="0.79176968"
                           y3="3.53465"
                           yFract="0.78808371"
                           z3="7.82321"
                           zFract="0.34528122"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52253"
                           xFract="0.45488363"
                           y3="2.03601"
                           yFract="0.45394772"
                           z3="9.92306"
                           zFract="0.45430355"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.98299"
                           xFract="0.6339007"
                           y3="2.96641"
                           yFract="0.66138922"
                           z3="12.46582"
                           zFract="0.5684256"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06292"
                           xFract="0.13753324"
                           y3="0.61191"
                           yFract="0.13643113"
                           z3="5.39214"
                           zFract="0.25014817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36381"
                           xFract="0.13997938"
                           y3="2.85438"
                           yFract="0.63641107"
                           z3="5.51618"
                           zFract="0.2484977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66177"
                           xFract="0.63974436"
                           y3="0.61391"
                           yFract="0.13687705"
                           z3="5.51695"
                           zFract="0.24853055"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94252"
                           xFract="0.63849565"
                           y3="2.85459"
                           yFract="0.63645789"
                           z3="5.66949"
                           zFract="0.24828495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23252"
                           xFract="0.28932807"
                           y3="1.28111"
                           yFract="0.28563561"
                           z3="7.55444"
                           zFract="0.34760719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52938"
                           xFract="0.28795421"
                           y3="3.55096"
                           yFract="0.79172018"
                           z3="7.7249"
                           zFract="0.34811131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84296"
                           xFract="0.79412528"
                           y3="1.2800"
                           yFract="0.28538813"
                           z3="7.73022"
                           zFract="0.34836455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12505"
                           xFract="0.79157298"
                           y3="3.53475"
                           yFract="0.788106"
                           z3="7.8236"
                           zFract="0.34530221"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52544"
                           xFract="0.45560281"
                           y3="2.0346"
                           yFract="0.45363335"
                           z3="9.92316"
                           zFract="0.45430222"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.98506"
                           xFract="0.63405988"
                           y3="2.96858"
                           yFract="0.66187304"
                           z3="12.4652"
                           zFract="0.56838677"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06329"
                           xFract="0.13770695"
                           y3="0.61099"
                           yFract="0.13622601"
                           z3="5.39295"
                           zFract="0.25018683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36437"
                           xFract="0.14005654"
                           y3="2.85466"
                           yFract="0.63647349"
                           z3="5.51534"
                           zFract="0.24845601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66113"
                           xFract="0.63949735"
                           y3="0.61502"
                           yFract="0.13712454"
                           z3="5.51683"
                           zFract="0.24852489"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94275"
                           xFract="0.63851901"
                           y3="2.85478"
                           yFract="0.63650025"
                           z3="5.66915"
                           zFract="0.24826794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23175"
                           xFract="0.28920364"
                           y3="1.28089"
                           yFract="0.28558656"
                           z3="7.55493"
                           zFract="0.34763289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52982"
                           xFract="0.28798041"
                           y3="3.55149"
                           yFract="0.79183835"
                           z3="7.72574"
                           zFract="0.34814876"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84358"
                           xFract="0.7942618"
                           y3="1.27985"
                           yFract="0.28535468"
                           z3="7.73037"
                           zFract="0.34837008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12488"
                           xFract="0.79150791"
                           y3="3.53504"
                           yFract="0.78817066"
                           z3="7.82333"
                           zFract="0.34528948"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52254"
                           xFract="0.4548167"
                           y3="2.03663"
                           yFract="0.45408596"
                           z3="9.92339"
                           zFract="0.45431805"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.98165"
                           xFract="0.63370938"
                           y3="2.9658"
                           yFract="0.66125321"
                           z3="12.46547"
                           zFract="0.56841398"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06386"
                           xFract="0.13797486"
                           y3="0.60957"
                           yFract="0.13590941"
                           z3="5.39418"
                           zFract="0.25024555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36523"
                           xFract="0.14017727"
                           y3="2.85507"
                           yFract="0.63656491"
                           z3="5.51407"
                           zFract="0.24839296"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66016"
                           xFract="0.63912212"
                           y3="0.61671"
                           yFract="0.13750134"
                           z3="5.51663"
                           zFract="0.24851544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94311"
                           xFract="0.63855751"
                           y3="2.85506"
                           yFract="0.63656268"
                           z3="5.66861"
                           zFract="0.24824097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23058"
                           xFract="0.28901521"
                           y3="1.28055"
                           yFract="0.28551076"
                           z3="7.55566"
                           zFract="0.34767125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53048"
                           xFract="0.28801694"
                           y3="3.55231"
                           yFract="0.79202117"
                           z3="7.72701"
                           zFract="0.34820536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84453"
                           xFract="0.7944699"
                           y3="1.27963"
                           yFract="0.28530563"
                           z3="7.73061"
                           zFract="0.34837902"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12461"
                           xFract="0.79140795"
                           y3="3.53547"
                           yFract="0.78826653"
                           z3="7.8229"
                           zFract="0.34526927"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.5181"
                           xFract="0.45361514"
                           y3="2.03972"
                           yFract="0.4547749"
                           z3="9.92375"
                           zFract="0.45434267"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.97645"
                           xFract="0.63317498"
                           y3="2.96156"
                           yFract="0.66030786"
                           z3="12.46589"
                           zFract="0.56845587"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06423"
                           xFract="0.13810636"
                           y3="0.60903"
                           yFract="0.13578901"
                           z3="5.39428"
                           zFract="0.2502501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36469"
                           xFract="0.13996514"
                           y3="2.85604"
                           yFract="0.63678118"
                           z3="5.51506"
                           zFract="0.24843958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65955"
                           xFract="0.63887092"
                           y3="0.61791"
                           yFract="0.13776889"
                           z3="5.51686"
                           zFract="0.24852604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94353"
                           xFract="0.63863205"
                           y3="2.85512"
                           yFract="0.63657606"
                           z3="5.66789"
                           zFract="0.24820571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23117"
                           xFract="0.28898934"
                           y3="1.28181"
                           yFract="0.28579168"
                           z3="7.55597"
                           zFract="0.34768206"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53012"
                           xFract="0.28806729"
                           y3="3.55123"
                           yFract="0.79178038"
                           z3="7.72783"
                           zFract="0.34824687"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8435"
                           xFract="0.7942319"
                           y3="1.27998"
                           yFract="0.28538367"
                           z3="7.72965"
                           zFract="0.34833615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12437"
                           xFract="0.79132046"
                           y3="3.53584"
                           yFract="0.78834903"
                           z3="7.82222"
                           zFract="0.34523728"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.51472"
                           xFract="0.45275844"
                           y3="2.04155"
                           yFract="0.45518292"
                           z3="9.92321"
                           zFract="0.45432391"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.9719"
                           xFract="0.63266628"
                           y3="2.95822"
                           yFract="0.65956318"
                           z3="12.46724"
                           zFract="0.56853823"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.0646"
                           xFract="0.13823898"
                           y3="0.60848"
                           yFract="0.13566638"
                           z3="5.39437"
                           zFract="0.25025419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36416"
                           xFract="0.13975717"
                           y3="2.85699"
                           yFract="0.63699299"
                           z3="5.51605"
                           zFract="0.2484862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65894"
                           xFract="0.63862193"
                           y3="0.61909"
                           yFract="0.13803198"
                           z3="5.51709"
                           zFract="0.24853667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94394"
                           xFract="0.63870354"
                           y3="2.85519"
                           yFract="0.63659166"
                           z3="5.66718"
                           zFract="0.24817094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23176"
                           xFract="0.28896568"
                           y3="1.28305"
                           yFract="0.28606815"
                           z3="7.55627"
                           zFract="0.34769243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52976"
                           xFract="0.28811541"
                           y3="3.55017"
                           yFract="0.79154404"
                           z3="7.72864"
                           zFract="0.34828787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84249"
                           xFract="0.79399998"
                           y3="1.28031"
                           yFract="0.28545725"
                           z3="7.72869"
                           zFract="0.34829325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12413"
                           xFract="0.79123408"
                           y3="3.5362"
                           yFract="0.7884293"
                           z3="7.82154"
                           zFract="0.34520531"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.51137"
                           xFract="0.45191088"
                           y3="2.04335"
                           yFract="0.45558424"
                           z3="9.92266"
                           zFract="0.45430463"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.96741"
                           xFract="0.63216362"
                           y3="2.95493"
                           yFract="0.65882964"
                           z3="12.46857"
                           zFract="0.56861939"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06458"
                           xFract="0.13818513"
                           y3="0.60893"
                           yFract="0.13576671"
                           z3="5.39447"
                           zFract="0.25025821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3633"
                           xFract="0.13949539"
                           y3="2.85785"
                           yFract="0.63718474"
                           z3="5.51692"
                           zFract="0.24852826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65883"
                           xFract="0.63853403"
                           y3="0.61969"
                           yFract="0.13816576"
                           z3="5.5169"
                           zFract="0.24852703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94397"
                           xFract="0.63869934"
                           y3="2.85528"
                           yFract="0.63661173"
                           z3="5.66675"
                           zFract="0.24815042"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23109"
                           xFract="0.28877063"
                           y3="1.28364"
                           yFract="0.2861997"
                           z3="7.55578"
                           zFract="0.34767027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52939"
                           xFract="0.28795725"
                           y3="3.55095"
                           yFract="0.79171795"
                           z3="7.72797"
                           zFract="0.34825604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84201"
                           xFract="0.79386831"
                           y3="1.28066"
                           yFract="0.28553528"
                           z3="7.72759"
                           zFract="0.34824218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12328"
                           xFract="0.791012"
                           y3="3.53672"
                           yFract="0.78854523"
                           z3="7.82109"
                           zFract="0.34518568"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.50832"
                           xFract="0.45125014"
                           y3="2.04399"
                           yFract="0.45572694"
                           z3="9.92291"
                           zFract="0.45432415"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.96207"
                           xFract="0.63151885"
                           y3="2.95144"
                           yFract="0.65805151"
                           z3="12.47087"
                           zFract="0.56874907"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06452"
                           xFract="0.13802582"
                           y3="0.61026"
                           yFract="0.13606325"
                           z3="5.39476"
                           zFract="0.25026984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36075"
                           xFract="0.13871697"
                           y3="2.86042"
                           yFract="0.63775774"
                           z3="5.51955"
                           zFract="0.24865533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65849"
                           xFract="0.63827061"
                           y3="0.62147"
                           yFract="0.13856262"
                           z3="5.51635"
                           zFract="0.2484991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94403"
                           xFract="0.63868095"
                           y3="2.85555"
                           yFract="0.63667193"
                           z3="5.66546"
                           zFract="0.24808898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22908"
                           xFract="0.28818657"
                           y3="1.2854"
                           yFract="0.28659211"
                           z3="7.5543"
                           zFract="0.34760335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52828"
                           xFract="0.28748499"
                           y3="3.55327"
                           yFract="0.79223521"
                           z3="7.72594"
                           zFract="0.34815966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84055"
                           xFract="0.79347277"
                           y3="1.28168"
                           yFract="0.2857627"
                           z3="7.72427"
                           zFract="0.34808815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12072"
                           xFract="0.79034493"
                           y3="3.53827"
                           yFract="0.78889082"
                           z3="7.81973"
                           zFract="0.34512635"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.49915"
                           xFract="0.44926408"
                           y3="2.04591"
                           yFract="0.45615502"
                           z3="9.92363"
                           zFract="0.45438136"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.94605"
                           xFract="0.62958454"
                           y3="2.94097"
                           yFract="0.65571713"
                           z3="12.47779"
                           zFract="0.56913906"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06448"
                           xFract="0.13798033"
                           y3="0.6106"
                           yFract="0.13613906"
                           z3="5.39442"
                           zFract="0.25025335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36061"
                           xFract="0.13865437"
                           y3="2.86074"
                           yFract="0.63782909"
                           z3="5.51937"
                           zFract="0.24864672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65838"
                           xFract="0.6382238"
                           y3="0.6217"
                           yFract="0.13861391"
                           z3="5.51606"
                           zFract="0.24848536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94373"
                           xFract="0.63859519"
                           y3="2.8558"
                           yFract="0.63672767"
                           z3="5.6653"
                           zFract="0.24808188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22855"
                           xFract="0.28805856"
                           y3="1.28563"
                           yFract="0.28664339"
                           z3="7.55411"
                           zFract="0.34759554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52804"
                           xFract="0.28738751"
                           y3="3.55373"
                           yFract="0.79233777"
                           z3="7.72565"
                           zFract="0.34814591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84003"
                           xFract="0.79332226"
                           y3="1.28213"
                           yFract="0.28586303"
                           z3="7.72421"
                           zFract="0.34808607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12015"
                           xFract="0.79019475"
                           y3="3.53863"
                           yFract="0.78897109"
                           z3="7.81975"
                           zFract="0.34512834"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.49778"
                           xFract="0.44898478"
                           y3="2.04604"
                           yFract="0.456184"
                           z3="9.92354"
                           zFract="0.45438085"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.9429"
                           xFract="0.62920212"
                           y3="2.93893"
                           yFract="0.65526229"
                           z3="12.47924"
                           zFract="0.56921992"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06437"
                           xFract="0.137848"
                           y3="0.6116"
                           yFract="0.13636201"
                           z3="5.39342"
                           zFract="0.25020485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36021"
                           xFract="0.13847264"
                           y3="2.86168"
                           yFract="0.63803867"
                           z3="5.51883"
                           zFract="0.24862084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65806"
                           xFract="0.63808641"
                           y3="0.62238"
                           yFract="0.13876552"
                           z3="5.51518"
                           zFract="0.24844366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94282"
                           xFract="0.63833818"
                           y3="2.85653"
                           yFract="0.63689043"
                           z3="5.66482"
                           zFract="0.24806066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22696"
                           xFract="0.28767564"
                           y3="1.28631"
                           yFract="0.286795"
                           z3="7.55355"
                           zFract="0.34757259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52732"
                           xFract="0.28709504"
                           y3="3.55511"
                           yFract="0.79264546"
                           z3="7.72478"
                           zFract="0.34810466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83847"
                           xFract="0.79287184"
                           y3="1.28347"
                           yFract="0.2861618"
                           z3="7.72401"
                           zFract="0.34807891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11845"
                           xFract="0.78974836"
                           y3="3.53969"
                           yFract="0.78920742"
                           z3="7.81981"
                           zFract="0.34513431"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.49368"
                           xFract="0.4481477"
                           y3="2.04644"
                           yFract="0.45627319"
                           z3="9.92326"
                           zFract="0.45437881"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.93346"
                           xFract="0.6280568"
                           y3="2.93281"
                           yFract="0.65389778"
                           z3="12.48359"
                           zFract="0.56946248"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06413"
                           xFract="0.13757948"
                           y3="0.6136"
                           yFract="0.13680793"
                           z3="5.39141"
                           zFract="0.25010743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35939"
                           xFract="0.13810309"
                           y3="2.86358"
                           yFract="0.63846229"
                           z3="5.51775"
                           zFract="0.24856911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6574"
                           xFract="0.63780666"
                           y3="0.62375"
                           yFract="0.13907097"
                           z3="5.51344"
                           zFract="0.24836123"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94099"
                           xFract="0.63782224"
                           y3="2.85799"
                           yFract="0.63721595"
                           z3="5.66385"
                           zFract="0.24801776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22378"
                           xFract="0.2869087"
                           y3="1.28768"
                           yFract="0.28710046"
                           z3="7.55243"
                           zFract="0.34752667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52588"
                           xFract="0.28650901"
                           y3="3.55788"
                           yFract="0.79326306"
                           z3="7.72305"
                           zFract="0.34802262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83536"
                           xFract="0.79197294"
                           y3="1.28615"
                           yFract="0.28675933"
                           z3="7.72362"
                           zFract="0.34806502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11503"
                           xFract="0.78885172"
                           y3="3.54181"
                           yFract="0.7896801"
                           z3="7.81994"
                           zFract="0.34514676"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.48547"
                           xFract="0.44647273"
                           y3="2.04723"
                           yFract="0.45644933"
                           z3="9.9227"
                           zFract="0.45437478"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.91457"
                           xFract="0.62576532"
                           y3="2.92056"
                           yFract="0.65116652"
                           z3="12.49229"
                           zFract="0.56994765"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06367"
                           xFract="0.13704629"
                           y3="0.6176"
                           yFract="0.13769977"
                           z3="5.3874"
                           zFract="0.24991301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35776"
                           xFract="0.13736704"
                           y3="2.86737"
                           yFract="0.63930731"
                           z3="5.51559"
                           zFract="0.24846564"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6561"
                           xFract="0.63725102"
                           y3="0.62649"
                           yFract="0.13968188"
                           z3="5.50995"
                           zFract="0.24819586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93734"
                           xFract="0.63679229"
                           y3="2.86091"
                           yFract="0.63786699"
                           z3="5.66193"
                           zFract="0.24793289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21742"
                           xFract="0.28537482"
                           y3="1.29042"
                           yFract="0.28771137"
                           z3="7.55019"
                           zFract="0.34743483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5230"
                           xFract="0.28533916"
                           y3="3.5634"
                           yFract="0.79449379"
                           z3="7.71957"
                           zFract="0.34785763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82913"
                           xFract="0.79017321"
                           y3="1.29151"
                           yFract="0.28795439"
                           z3="7.72284"
                           zFract="0.34803727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10821"
                           xFract="0.78706121"
                           y3="3.54606"
                           yFract="0.79062768"
                           z3="7.82018"
                           zFract="0.34517066"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.46907"
                           xFract="0.44312666"
                           y3="2.04881"
                           yFract="0.4568016"
                           z3="9.92158"
                           zFract="0.45436665"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.87678"
                           xFract="0.62118044"
                           y3="2.89606"
                           yFract="0.64570402"
                           z3="12.50968"
                           zFract="0.57091754"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.0640"
                           xFract="0.1374244"
                           y3="0.61477"
                           yFract="0.1370688"
                           z3="5.39023"
                           zFract="0.25005022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35891"
                           xFract="0.1378859"
                           y3="2.8647"
                           yFract="0.63871201"
                           z3="5.51712"
                           zFract="0.24853892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65702"
                           xFract="0.63764323"
                           y3="0.62456"
                           yFract="0.13925157"
                           z3="5.51242"
                           zFract="0.24831289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93992"
                           xFract="0.63751987"
                           y3="2.85885"
                           yFract="0.63740769"
                           z3="5.66329"
                           zFract="0.24799301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22191"
                           xFract="0.28645721"
                           y3="1.28849"
                           yFract="0.28728105"
                           z3="7.55177"
                           zFract="0.34749959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52503"
                           xFract="0.28616476"
                           y3="3.5595"
                           yFract="0.79362425"
                           z3="7.72202"
                           zFract="0.34797381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83353"
                           xFract="0.79144367"
                           y3="1.28773"
                           yFract="0.2871116"
                           z3="7.72339"
                           zFract="0.34805682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.78832624"
                           y3="3.54306"
                           yFract="0.7899588"
                           z3="7.82001"
                           zFract="0.34515375"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.48065"
                           xFract="0.4454898"
                           y3="2.04769"
                           yFract="0.45655189"
                           z3="9.92237"
                           zFract="0.45437236"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.90346"
                           xFract="0.6244182"
                           y3="2.91335"
                           yFract="0.64955899"
                           z3="12.4974"
                           zFract="0.57023268"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06273"
                           xFract="0.13704782"
                           y3="0.61595"
                           yFract="0.13733189"
                           z3="5.38958"
                           zFract="0.25002126"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35887"
                           xFract="0.13789594"
                           y3="2.86454"
                           yFract="0.63867633"
                           z3="5.51583"
                           zFract="0.24847848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65651"
                           xFract="0.63756018"
                           y3="0.62442"
                           yFract="0.13922036"
                           z3="5.51287"
                           zFract="0.24833581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93944"
                           xFract="0.63731045"
                           y3="2.8599"
                           yFract="0.6376418"
                           z3="5.6641"
                           zFract="0.24803083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22066"
                           xFract="0.28607006"
                           y3="1.2898"
                           yFract="0.28757313"
                           z3="7.55116"
                           zFract="0.34747225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52286"
                           xFract="0.28572746"
                           y3="3.55966"
                           yFract="0.79365992"
                           z3="7.72214"
                           zFract="0.34798546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83182"
                           xFract="0.79098758"
                           y3="1.28886"
                           yFract="0.28736355"
                           z3="7.72471"
                           zFract="0.3481221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11357"
                           xFract="0.78835289"
                           y3="3.54376"
                           yFract="0.79011487"
                           z3="7.81995"
                           zFract="0.34514819"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.47969"
                           xFract="0.44535529"
                           y3="2.04723"
                           yFract="0.45644933"
                           z3="9.92226"
                           zFract="0.45437071"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.89624"
                           xFract="0.6235388"
                           y3="2.9087"
                           yFract="0.64852222"
                           z3="12.49984"
                           zFract="0.57037633"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.06073"
                           xFract="0.13645681"
                           y3="0.61779"
                           yFract="0.13774213"
                           z3="5.38856"
                           zFract="0.24997587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3588"
                           xFract="0.13791017"
                           y3="2.86429"
                           yFract="0.63862059"
                           z3="5.51382"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65572"
                           xFract="0.637433"
                           y3="0.62419"
                           yFract="0.13916907"
                           z3="5.51359"
                           zFract="0.24837242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93869"
                           xFract="0.63697998"
                           y3="2.86157"
                           yFract="0.63801414"
                           z3="5.66538"
                           zFract="0.24809056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21869"
                           xFract="0.28546041"
                           y3="1.29186"
                           yFract="0.28803243"
                           z3="7.5502"
                           zFract="0.34742923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51945"
                           xFract="0.28504156"
                           y3="3.5599"
                           yFract="0.79371343"
                           z3="7.72232"
                           zFract="0.34800338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82914"
                           xFract="0.79027177"
                           y3="1.29064"
                           yFract="0.28776042"
                           z3="7.72677"
                           zFract="0.34822399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11443"
                           xFract="0.78839699"
                           y3="3.54486"
                           yFract="0.79036012"
                           z3="7.81986"
                           zFract="0.34513963"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.47817"
                           xFract="0.44514362"
                           y3="2.04649"
                           yFract="0.45628434"
                           z3="9.92208"
                           zFract="0.45436784"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.8849"
                           xFract="0.62216053"
                           y3="2.90137"
                           yFract="0.64688793"
                           z3="12.50368"
                           zFract="0.57060235"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.0592"
                           xFract="0.13616768"
                           y3="0.61773"
                           yFract="0.13772876"
                           z3="5.38999"
                           zFract="0.25004781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35889"
                           xFract="0.137962"
                           y3="2.86398"
                           yFract="0.63855148"
                           z3="5.51352"
                           zFract="0.24837044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65517"
                           xFract="0.63731889"
                           y3="0.62426"
                           yFract="0.13918468"
                           z3="5.51457"
                           zFract="0.2484201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93839"
                           xFract="0.63690199"
                           y3="2.86175"
                           yFract="0.63805428"
                           z3="5.66643"
                           zFract="0.24814063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21768"
                           xFract="0.28531513"
                           y3="1.29141"
                           yFract="0.2879321"
                           z3="7.54927"
                           zFract="0.34738905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51902"
                           xFract="0.28487957"
                           y3="3.56061"
                           yFract="0.79387174"
                           z3="7.72252"
                           zFract="0.34801287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82939"
                           xFract="0.79031788"
                           y3="1.29066"
                           yFract="0.28776488"
                           z3="7.72702"
                           zFract="0.34823502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11425"
                           xFract="0.78833998"
                           y3="3.54506"
                           yFract="0.79040472"
                           z3="7.81968"
                           zFract="0.34513133"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.47927"
                           xFract="0.44548733"
                           y3="2.04531"
                           yFract="0.45602124"
                           z3="9.92321"
                           zFract="0.45441992"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.88325"
                           xFract="0.62199814"
                           y3="2.89996"
                           yFract="0.64657356"
                           z3="12.50399"
                           zFract="0.57062408"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05824"
                           xFract="0.13598652"
                           y3="0.61769"
                           yFract="0.13771984"
                           z3="5.3909"
                           zFract="0.25009355"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35895"
                           xFract="0.1379947"
                           y3="2.86379"
                           yFract="0.63850911"
                           z3="5.51333"
                           zFract="0.24836163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65482"
                           xFract="0.63724567"
                           y3="0.62431"
                           yFract="0.13919583"
                           z3="5.51519"
                           zFract="0.24845026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9382"
                           xFract="0.63685193"
                           y3="2.86187"
                           yFract="0.63808103"
                           z3="5.66709"
                           zFract="0.2481721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21705"
                           xFract="0.28522554"
                           y3="1.29112"
                           yFract="0.28786744"
                           z3="7.54869"
                           zFract="0.347364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51875"
                           xFract="0.28477739"
                           y3="3.56106"
                           yFract="0.79397207"
                           z3="7.72264"
                           zFract="0.34801855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82955"
                           xFract="0.7903477"
                           y3="1.29067"
                           yFract="0.28776711"
                           z3="7.72717"
                           zFract="0.34824161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11415"
                           xFract="0.78830732"
                           y3="3.54518"
                           yFract="0.79043147"
                           z3="7.81957"
                           zFract="0.34512623"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.47997"
                           xFract="0.44570485"
                           y3="2.04457"
                           yFract="0.45585625"
                           z3="9.92392"
                           zFract="0.45445261"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.88221"
                           xFract="0.62189703"
                           y3="2.89906"
                           yFract="0.6463729"
                           z3="12.50419"
                           zFract="0.57063801"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05679"
                           xFract="0.13574396"
                           y3="0.61735"
                           yFract="0.13764403"
                           z3="5.39139"
                           zFract="0.25012141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35871"
                           xFract="0.13797829"
                           y3="2.86352"
                           yFract="0.63844892"
                           z3="5.51322"
                           zFract="0.24835758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65405"
                           xFract="0.63708792"
                           y3="0.62439"
                           yFract="0.13921367"
                           z3="5.51553"
                           zFract="0.24846838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93768"
                           xFract="0.63673696"
                           y3="2.8620"
                           yFract="0.63811002"
                           z3="5.66758"
                           zFract="0.24819649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21706"
                           xFract="0.28522303"
                           y3="1.29116"
                           yFract="0.28787636"
                           z3="7.54869"
                           zFract="0.34736391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51851"
                           xFract="0.28480318"
                           y3="3.56041"
                           yFract="0.79382714"
                           z3="7.72406"
                           zFract="0.34808729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8290"
                           xFract="0.79021582"
                           y3="1.2909"
                           yFract="0.28781839"
                           z3="7.72803"
                           zFract="0.34828337"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11386"
                           xFract="0.78824348"
                           y3="3.54525"
                           yFract="0.79044708"
                           z3="7.81978"
                           zFract="0.34513685"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.48139"
                           xFract="0.44618262"
                           y3="2.04274"
                           yFract="0.45544824"
                           z3="9.9240"
                           zFract="0.45445534"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.88126"
                           xFract="0.62185442"
                           y3="2.89779"
                           yFract="0.64608974"
                           z3="12.5049"
                           zFract="0.57067635"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="1.05492"
                           xFract="0.13543241"
                           y3="0.6169"
                           yFract="0.1375437"
                           z3="5.39204"
                           zFract="0.2501582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35839"
                           xFract="0.13795419"
                           y3="2.86318"
                           yFract="0.63837311"
                           z3="5.51306"
                           zFract="0.24835153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65305"
                           xFract="0.6368846"
                           y3="0.62448"
                           yFract="0.13923373"
                           z3="5.51598"
                           zFract="0.24849233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9370"
                           xFract="0.63658662"
                           y3="2.86217"
                           yFract="0.63814792"
                           z3="5.66822"
                           zFract="0.24822834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21708"
                           xFract="0.28522134"
                           y3="1.29121"
                           yFract="0.2878875"
                           z3="7.54869"
                           zFract="0.34736377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51819"
                           xFract="0.28483461"
                           y3="3.55957"
                           yFract="0.79363986"
                           z3="7.72591"
                           zFract="0.34817684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8283"
                           xFract="0.79004718"
                           y3="1.2912"
                           yFract="0.28788527"
                           z3="7.72914"
                           zFract="0.34833722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11349"
                           xFract="0.78816195"
                           y3="3.54534"
                           yFract="0.79046714"
                           z3="7.82006"
                           zFract="0.34515097"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.48324"
                           xFract="0.44680572"
                           y3="2.04035"
                           yFract="0.45491536"
                           z3="9.92411"
                           zFract="0.45445918"/>
                     <atom elementType="I"
                           id="a18"
                           x3="4.88001"
                           xFract="0.62179712"
                           y3="2.89613"
                           yFract="0.64571962"
                           z3="12.50582"
                           zFract="0.57072611"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I2">
                     <atomArray count="16 2" elementType="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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-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="18">-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="18">-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="18">-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">-21.43243375</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-21.45685176</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-21.44057308</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6990</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1159561E-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="1.05492"
                        xFract="0.13543241"
                        y3="0.6169"
                        yFract="0.1375437"
                        z3="5.39204"
                        zFract="0.2501582"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35839"
                        xFract="0.13795419"
                        y3="2.86318"
                        yFract="0.63837311"
                        z3="5.51306"
                        zFract="0.24835153"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65305"
                        xFract="0.6368846"
                        y3="0.62448"
                        yFract="0.13923373"
                        z3="5.51598"
                        zFract="0.24849233"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9370"
                        xFract="0.63658662"
                        y3="2.86217"
                        yFract="0.63814792"
                        z3="5.66822"
                        zFract="0.24822834"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21708"
                        xFract="0.28522134"
                        y3="1.29121"
                        yFract="0.2878875"
                        z3="7.54869"
                        zFract="0.34736377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51819"
                        xFract="0.28483461"
                        y3="3.55957"
                        yFract="0.79363986"
                        z3="7.72591"
                        zFract="0.34817684"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8283"
                        xFract="0.79004718"
                        y3="1.2912"
                        yFract="0.28788527"
                        z3="7.72914"
                        zFract="0.34833722"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11349"
                        xFract="0.78816195"
                        y3="3.54534"
                        yFract="0.79046714"
                        z3="7.82006"
                        zFract="0.34515097"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.48324"
                        xFract="0.44680572"
                        y3="2.04035"
                        yFract="0.45491536"
                        z3="9.92411"
                        zFract="0.45445918"/>
                  <atom elementType="I"
                        id="a18"
                        x3="4.88001"
                        xFract="0.62179712"
                        y3="2.89613"
                        yFract="0.64571962"
                        z3="12.50582"
                        zFract="0.57072611"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 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 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16I2">
                  <atomArray count="16 2" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1270.5449400000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
