<?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">6.3.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jan22 (build Feb 22 2023 09:44:57) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.335459173300976</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.388768894</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.556497324955565</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">99.98</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-0.75978621"
                        xFract="0.0000"
                        y3="4.19438445"
                        yFract="0.5000"
                        z3="4.21024186"
                        zFract="0.5000"/>
                  <atom elementType="I"
                        id="a3"
                        x3="16.02886096"
                        xFract="0.99896023"
                        y3="5.78480024"
                        yFract="0.6895887"
                        z3="1.6757742"
                        zFract="0.19048459"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-1.21313234"
                        xFract="0.00103977"
                        y3="2.60396866"
                        yFract="0.3104113"
                        z3="6.81658607"
                        zFract="0.80951541"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-0.45334612"
                        xFract="0.00103977"
                        y3="1.59041579"
                        yFract="0.1895887"
                        z3="2.60634421"
                        zFract="0.30951541"/>
                  <atom elementType="I"
                        id="a6"
                        x3="15.26907475"
                        xFract="0.99896023"
                        y3="6.7983531"
                        yFract="0.8104113"
                        z3="5.88601606"
                        zFract="0.69048459"/>
                  <atom elementType="I"
                        id="a7"
                        x3="3.15280765"
                        xFract="0.19988373"
                        y3="8.30463843"
                        yFract="0.98997106"
                        z3="0.63695571"
                        zFract="0.07393741"/>
                  <atom elementType="I"
                        id="a8"
                        x3="11.66292097"
                        xFract="0.80011627"
                        y3="0.08413046"
                        yFract="0.01002894"
                        z3="7.85540456"
                        zFract="0.92606259"/>
                  <atom elementType="I"
                        id="a9"
                        x3="12.42270718"
                        xFract="0.80011627"
                        y3="4.11025399"
                        yFract="0.48997106"
                        z3="3.64516269"
                        zFract="0.42606259"/>
                  <atom elementType="I"
                        id="a10"
                        x3="2.39302144"
                        xFract="0.19988373"
                        y3="4.27851491"
                        yFract="0.51002894"
                        z3="4.84719757"
                        zFract="0.57393741"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.8787653"
                        xFract="0.15838605"
                        y3="7.69578503"
                        yFract="0.91739147"
                        z3="3.9375338"
                        zFract="0.46626176"/>
                  <atom elementType="N"
                        id="a12"
                        x3="12.93696333"
                        xFract="0.84161395"
                        y3="0.69298387"
                        yFract="0.08260853"
                        z3="4.55482646"
                        zFract="0.53373824"/>
                  <atom elementType="N"
                        id="a13"
                        x3="13.69674954"
                        xFract="0.84161395"
                        y3="3.50140058"
                        yFract="0.41739147"
                        z3="0.3445846"
                        zFract="0.03373824"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.11897909"
                        xFract="0.15838605"
                        y3="4.88736831"
                        yFract="0.58260853"
                        z3="8.14777566"
                        zFract="0.96626176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.22449575"
                        xFract="0.19160963"
                        y3="0.27315719"
                        yFract="0.03256225"
                        z3="5.03149436"
                        zFract="0.59589476"/>
                  <atom elementType="C"
                        id="a16"
                        x3="12.59123288"
                        xFract="0.80839037"
                        y3="8.1156117"
                        yFract="0.96743775"
                        z3="3.4608659"
                        zFract="0.40410524"/>
                  <atom elementType="C"
                        id="a17"
                        x3="11.83144667"
                        xFract="0.80839037"
                        y3="4.46754164"
                        yFract="0.53256225"
                        z3="7.67110776"
                        zFract="0.90410524"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.98428196"
                        xFract="0.19160963"
                        y3="3.92122726"
                        yFract="0.46743775"
                        z3="0.8212525"
                        zFract="0.09589476"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.61248175"
                        xFract="0.28294423"
                        y3="8.36588828"
                        yFract="0.99727247"
                        z3="5.61431633"
                        zFract="0.66432992"/>
                  <atom elementType="C"
                        id="a20"
                        x3="11.20324687"
                        xFract="0.71705577"
                        y3="0.02288062"
                        yFract="0.00272753"
                        z3="2.87804393"
                        zFract="0.33567008"/>
                  <atom elementType="C"
                        id="a21"
                        x3="10.44346066"
                        xFract="0.71705577"
                        y3="4.17150383"
                        yFract="0.49727247"
                        z3="7.08828579"
                        zFract="0.83567008"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.37226796"
                        xFract="0.28294423"
                        y3="4.21726507"
                        yFract="0.50272753"
                        z3="1.40407447"
                        zFract="0.16432992"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.70410873"
                        xFract="0.33818526"
                        y3="0.01499081"
                        yFract="0.00178701"
                        z3="4.56959662"
                        zFract="0.53978954"/>
                  <atom elementType="C"
                        id="a24"
                        x3="10.11161989"
                        xFract="0.66181474"
                        y3="8.37377808"
                        yFract="0.99821299"
                        z3="3.92276364"
                        zFract="0.46021046"/>
                  <atom elementType="C"
                        id="a25"
                        x3="9.35183368"
                        xFract="0.66181474"
                        y3="4.20937526"
                        yFract="0.50178701"
                        z3="8.1330055"
                        zFract="0.96021046"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.46389494"
                        xFract="0.33818526"
                        y3="4.17939363"
                        yFract="0.49821299"
                        z3="0.35935476"
                        zFract="0.03978954"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.23614654"
                        xFract="0.36492671"
                        y3="7.2143066"
                        yFract="0.85999587"
                        z3="4.04393683"
                        zFract="0.47713496"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.57958208"
                        xFract="0.63507329"
                        y3="1.17446229"
                        yFract="0.14000413"
                        z3="4.44842343"
                        zFract="0.52286504"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.33936829"
                        xFract="0.63507329"
                        y3="3.01992216"
                        yFract="0.35999587"
                        z3="0.23818157"
                        zFract="0.02286504"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.47636033"
                        xFract="0.36492671"
                        y3="5.36884674"
                        yFract="0.64000413"
                        z3="8.2541787"
                        zFract="0.97713496"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.2104396"
                        xFract="0.41344936"
                        y3="7.23349348"
                        yFract="0.86228308"
                        z3="3.04077737"
                        zFract="0.35758754"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.60528902"
                        xFract="0.58655064"
                        y3="1.15527541"
                        yFract="0.13771692"
                        z3="5.45158289"
                        zFract="0.64241246"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.36507523"
                        xFract="0.58655064"
                        y3="3.03910903"
                        yFract="0.36228308"
                        z3="1.24134103"
                        zFract="0.14241246"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.45065339"
                        xFract="0.41344936"
                        y3="5.34965986"
                        yFract="0.63771692"
                        z3="7.25101923"
                        zFract="0.85758754"/>
                  <atom elementType="C"
                        id="a35"
                        x3="6.64616026"
                        xFract="0.43493231"
                        y3="0.07681545"
                        yFract="0.00915694"
                        z3="2.57246919"
                        zFract="0.30178881"/>
                  <atom elementType="C"
                        id="a36"
                        x3="8.16956836"
                        xFract="0.56506769"
                        y3="8.31195344"
                        yFract="0.99084306"
                        z3="5.91989107"
                        zFract="0.69821119"/>
                  <atom elementType="C"
                        id="a37"
                        x3="8.92935457"
                        xFract="0.56506769"
                        y3="4.2711999"
                        yFract="0.50915694"
                        z3="1.70964921"
                        zFract="0.19821119"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.88637405"
                        xFract="0.43493231"
                        y3="4.11756899"
                        yFract="0.49084306"
                        z3="6.78271105"
                        zFract="0.80178881"/>
                  <atom elementType="C"
                        id="a39"
                        x3="6.15788015"
                        xFract="0.41053659"
                        y3="1.27997488"
                        yFract="0.15258197"
                        z3="3.06815545"
                        zFract="0.36086377"/>
                  <atom elementType="C"
                        id="a40"
                        x3="8.65784847"
                        xFract="0.58946341"
                        y3="7.10879401"
                        yFract="0.84741803"
                        z3="5.42420481"
                        zFract="0.63913623"/>
                  <atom elementType="C"
                        id="a41"
                        x3="9.41763468"
                        xFract="0.58946341"
                        y3="5.47435933"
                        yFract="0.65258197"
                        z3="1.21396295"
                        zFract="0.13913623"/>
                  <atom elementType="C"
                        id="a42"
                        x3="5.39809394"
                        xFract="0.41053659"
                        y3="2.91440956"
                        yFract="0.34741803"
                        z3="7.27839731"
                        zFract="0.86086377"/>
                  <atom elementType="C"
                        id="a43"
                        x3="5.17670802"
                        xFract="0.36147866"
                        y3="1.23929263"
                        yFract="0.14773236"
                        z3="4.06094249"
                        zFract="0.47918395"/>
                  <atom elementType="C"
                        id="a44"
                        x3="9.63902061"
                        xFract="0.63852134"
                        y3="7.14947627"
                        yFract="0.85226764"
                        z3="4.43141778"
                        zFract="0.52081605"/>
                  <atom elementType="C"
                        id="a45"
                        x3="10.39880682"
                        xFract="0.63852134"
                        y3="5.43367707"
                        yFract="0.64773236"
                        z3="0.22117592"
                        zFract="0.02081605"/>
                  <atom elementType="C"
                        id="a46"
                        x3="4.41692181"
                        xFract="0.36147866"
                        y3="2.95509182"
                        yFract="0.35226764"
                        z3="8.27118435"
                        zFract="0.97918395"/>
                  <atom elementType="F"
                        id="a47"
                        x3="7.60559116"
                        xFract="0.48279063"
                        y3="0.10744587"
                        yFract="0.0128083"
                        z3="1.59148355"
                        zFract="0.18488038"/>
                  <atom elementType="F"
                        id="a48"
                        x3="7.21013747"
                        xFract="0.51720937"
                        y3="8.28132303"
                        yFract="0.9871917"
                        z3="6.90087671"
                        zFract="0.81511962"/>
                  <atom elementType="F"
                        id="a49"
                        x3="7.96992368"
                        xFract="0.51720937"
                        y3="4.30183032"
                        yFract="0.5128083"
                        z3="2.69063485"
                        zFract="0.31511962"/>
                  <atom elementType="F"
                        id="a50"
                        x3="6.84580494"
                        xFract="0.48279063"
                        y3="4.08693858"
                        yFract="0.4871917"
                        z3="5.80172541"
                        zFract="0.68488038"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.90165493"
                        xFract="0.09510397"
                        y3="7.81767023"
                        yFract="0.93192104"
                        z3="3.61922596"
                        zFract="0.42900032"/>
                  <atom elementType="H"
                        id="a52"
                        x3="13.9140737"
                        xFract="0.90489603"
                        y3="0.57109866"
                        yFract="0.06807896"
                        z3="4.87313431"
                        zFract="0.57099968"/>
                  <atom elementType="H"
                        id="a53"
                        x3="14.67385991"
                        xFract="0.90489603"
                        y3="3.62328579"
                        yFract="0.43192104"
                        z3="0.66289245"
                        zFract="0.07099968"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.14186871"
                        xFract="0.09510397"
                        y3="4.76548311"
                        yFract="0.56807896"
                        z3="7.82946782"
                        zFract="0.92900032"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.98841765"
                        xFract="0.16839229"
                        y3="6.70045223"
                        yFract="0.79874083"
                        z3="4.23639203"
                        zFract="0.50166816"/>
                  <atom elementType="H"
                        id="a56"
                        x3="12.82731097"
                        xFract="0.83160771"
                        y3="1.68831666"
                        yFract="0.20125917"
                        z3="4.25596823"
                        zFract="0.49833184"/>
                  <atom elementType="H"
                        id="a57"
                        x3="12.06752476"
                        xFract="0.83160771"
                        y3="2.50606778"
                        yFract="0.29874083"
                        z3="8.46621009"
                        zFract="0.99833184"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.74820386"
                        xFract="0.16839229"
                        y3="5.88270111"
                        yFract="0.70125917"
                        z3="0.02615017"
                        zFract="0.00166816"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.46561721"
                        xFract="0.18489309"
                        y3="7.8319105"
                        yFract="0.93361858"
                        z3="3.08689428"
                        zFract="0.36501523"/>
                  <atom elementType="H"
                        id="a60"
                        x3="12.35011141"
                        xFract="0.81510691"
                        y3="0.55685839"
                        yFract="0.06638142"
                        z3="5.40546599"
                        zFract="0.63498477"/>
                  <atom elementType="H"
                        id="a61"
                        x3="13.10989762"
                        xFract="0.81510691"
                        y3="3.63752606"
                        yFract="0.43361858"
                        z3="1.19522412"
                        zFract="0.13498477"/>
                  <atom elementType="H"
                        id="a62"
                        x3="1.705831"
                        xFract="0.18489309"
                        y3="4.75124284"
                        yFract="0.56638142"
                        z3="7.29713614"
                        zFract="0.86501523"/>
                  <atom elementType="H"
                        id="a63"
                        x3="3.79394305"
                        xFract="0.30284763"
                        y3="0.71589745"
                        yFract="0.08533999"
                        z3="6.41185465"
                        zFract="0.7588741"/>
                  <atom elementType="H"
                        id="a64"
                        x3="11.02178557"
                        xFract="0.69715237"
                        y3="7.67287144"
                        yFract="0.91466001"
                        z3="2.08050562"
                        zFract="0.2411259"/>
                  <atom elementType="H"
                        id="a65"
                        x3="10.26199936"
                        xFract="0.69715237"
                        y3="4.9102819"
                        yFract="0.58533999"
                        z3="6.29074748"
                        zFract="0.7411259"/>
                  <atom elementType="H"
                        id="a66"
                        x3="4.55372926"
                        xFract="0.30284763"
                        y3="3.47848699"
                        yFract="0.41466001"
                        z3="2.20161279"
                        zFract="0.2588741"/>
                  <atom elementType="H"
                        id="a67"
                        x3="3.59272569"
                        xFract="0.28726868"
                        y3="7.38618526"
                        yFract="0.88048501"
                        z3="6.11555003"
                        zFract="0.72381853"/>
                  <atom elementType="H"
                        id="a68"
                        x3="11.22300293"
                        xFract="0.71273132"
                        y3="1.00258363"
                        yFract="0.11951499"
                        z3="2.37681023"
                        zFract="0.27618147"/>
                  <atom elementType="H"
                        id="a69"
                        x3="10.46321672"
                        xFract="0.71273132"
                        y3="3.19180082"
                        yFract="0.38048501"
                        z3="6.5870521"
                        zFract="0.77618147"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.3525119"
                        xFract="0.28726868"
                        y3="5.19696808"
                        yFract="0.61951499"
                        z3="1.90530817"
                        zFract="0.22381853"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.87813369"
                        xFract="0.34717143"
                        y3="6.25339301"
                        yFract="0.74544824"
                        z3="4.41933398"
                        zFract="0.52186794"/>
                  <atom elementType="H"
                        id="a72"
                        x3="9.93759493"
                        xFract="0.65282857"
                        y3="2.13537589"
                        yFract="0.25455176"
                        z3="4.07302629"
                        zFract="0.47813206"/>
                  <atom elementType="H"
                        id="a73"
                        x3="9.17780872"
                        xFract="0.65282857"
                        y3="2.05900856"
                        yFract="0.24544824"
                        z3="8.28326815"
                        zFract="0.97813206"/>
                  <atom elementType="H"
                        id="a74"
                        x3="5.6379199"
                        xFract="0.34717143"
                        y3="6.32976033"
                        yFract="0.75455176"
                        z3="0.20909211"
                        zFract="0.02186794"/>
                  <atom elementType="H"
                        id="a75"
                        x3="6.63788934"
                        xFract="0.43528333"
                        y3="6.31245867"
                        yFract="0.75248928"
                        z3="2.65010072"
                        zFract="0.31100518"/>
                  <atom elementType="H"
                        id="a76"
                        x3="8.17783928"
                        xFract="0.56471667"
                        y3="2.07631023"
                        yFract="0.24751072"
                        z3="5.84225955"
                        zFract="0.68899482"/>
                  <atom elementType="H"
                        id="a77"
                        x3="8.93762549"
                        xFract="0.56471667"
                        y3="2.11807422"
                        yFract="0.25248928"
                        z3="1.63201769"
                        zFract="0.18899482"/>
                  <atom elementType="H"
                        id="a78"
                        x3="5.87810313"
                        xFract="0.43528333"
                        y3="6.27069468"
                        yFract="0.74751072"
                        z3="6.86034258"
                        zFract="0.81100518"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.55024753"
                        xFract="0.43045632"
                        y3="2.22615612"
                        yFract="0.2653734"
                        z3="2.69846862"
                        zFract="0.31679046"/>
                  <atom elementType="H"
                        id="a80"
                        x3="8.2654811"
                        xFract="0.56954368"
                        y3="6.16261277"
                        yFract="0.7346266"
                        z3="5.79389164"
                        zFract="0.68320954"/>
                  <atom elementType="H"
                        id="a81"
                        x3="9.02526731"
                        xFract="0.56954368"
                        y3="6.42054057"
                        yFract="0.7653734"
                        z3="1.58364978"
                        zFract="0.18320954"/>
                  <atom elementType="H"
                        id="a82"
                        x3="5.79046132"
                        xFract="0.43045632"
                        y3="1.96822832"
                        yFract="0.2346266"
                        z3="6.90871048"
                        zFract="0.81679046"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.77206304"
                        xFract="0.34105223"
                        y3="2.17410507"
                        yFract="0.25916855"
                        z3="4.45276108"
                        zFract="0.52588991"/>
                  <atom elementType="H"
                        id="a84"
                        x3="10.04366558"
                        xFract="0.65894777"
                        y3="6.21466382"
                        yFract="0.74083145"
                        z3="4.03959918"
                        zFract="0.47411009"/>
                  <atom elementType="H"
                        id="a85"
                        x3="9.28387937"
                        xFract="0.65894777"
                        y3="6.36848952"
                        yFract="0.75916855"
                        z3="8.24984104"
                        zFract="0.97411009"/>
                  <atom elementType="H"
                        id="a86"
                        x3="5.53184926"
                        xFract="0.34105223"
                        y3="2.02027938"
                        yFract="0.24083145"
                        z3="0.24251922"
                        zFract="0.02588991"/>
                  <atom elementType="H"
                        id="a87"
                        x3="1.43847584"
                        xFract="0.15192497"
                        y3="0.1916525"
                        yFract="0.02284632"
                        z3="5.79201313"
                        zFract="0.68655121"/>
                  <atom elementType="H"
                        id="a88"
                        x3="13.37725279"
                        xFract="0.84807503"
                        y3="8.1971164"
                        yFract="0.97715368"
                        z3="2.70034713"
                        zFract="0.31344879"/>
                  <atom elementType="H"
                        id="a89"
                        x3="12.61746657"
                        xFract="0.84807503"
                        y3="4.38603695"
                        yFract="0.52284632"
                        z3="6.910589"
                        zFract="0.81344879"/>
                  <atom elementType="H"
                        id="a90"
                        x3="2.19826205"
                        xFract="0.15192497"
                        y3="4.00273195"
                        yFract="0.47715368"
                        z3="1.58177127"
                        zFract="0.18655121"/>
                  <atom elementType="H"
                        id="a91"
                        x3="2.16856419"
                        xFract="0.1833774"
                        y3="1.27595624"
                        yFract="0.15210292"
                        z3="4.59566057"
                        zFract="0.54420627"/>
                  <atom elementType="H"
                        id="a92"
                        x3="12.64716443"
                        xFract="0.8166226"
                        y3="7.11281265"
                        yFract="0.84789708"
                        z3="3.89669969"
                        zFract="0.45579373"/>
                  <atom elementType="H"
                        id="a93"
                        x3="11.88737822"
                        xFract="0.8166226"
                        y3="5.47034069"
                        yFract="0.65210292"
                        z3="8.10694155"
                        zFract="0.95579373"/>
                  <atom elementType="H"
                        id="a94"
                        x3="2.9283504"
                        xFract="0.1833774"
                        y3="2.9184282"
                        yFract="0.34789708"
                        z3="0.38541871"
                        zFract="0.04420627"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a56" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a62" order="S"/>
                  <bond atomRefs2="a15 a87" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a16 a88" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a17 a93" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a94" order="S"/>
                  <bond atomRefs2="a18 a90" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.335459173300976</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.388768894</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.556497324955565</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">99.98</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-0.75978621"
                        xFract="0.0000"
                        y3="4.19438445"
                        yFract="0.5000"
                        z3="4.21024186"
                        zFract="0.5000"/>
                  <atom elementType="I"
                        id="a3"
                        x3="16.02886097"
                        xFract="0.99896023"
                        y3="5.78480025"
                        yFract="0.6895887"
                        z3="1.67577421"
                        zFract="0.19048459"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-1.21313235"
                        xFract="0.00103977"
                        y3="2.60396864"
                        yFract="0.3104113"
                        z3="6.81658605"
                        zFract="0.80951541"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-0.45334614"
                        xFract="0.00103977"
                        y3="1.59041581"
                        yFract="0.1895887"
                        z3="2.60634419"
                        zFract="0.30951541"/>
                  <atom elementType="I"
                        id="a6"
                        x3="15.26907476"
                        xFract="0.99896023"
                        y3="6.79835309"
                        yFract="0.8104113"
                        z3="5.88601607"
                        zFract="0.69048459"/>
                  <atom elementType="I"
                        id="a7"
                        x3="3.15280767"
                        xFract="0.19988373"
                        y3="8.30463847"
                        yFract="0.98997106"
                        z3="0.63695572"
                        zFract="0.07393741"/>
                  <atom elementType="I"
                        id="a8"
                        x3="11.66292095"
                        xFract="0.80011627"
                        y3="0.08413043"
                        yFract="0.01002894"
                        z3="7.85540455"
                        zFract="0.92606259"/>
                  <atom elementType="I"
                        id="a9"
                        x3="12.42270716"
                        xFract="0.80011627"
                        y3="4.11025402"
                        yFract="0.48997106"
                        z3="3.64516269"
                        zFract="0.42606259"/>
                  <atom elementType="I"
                        id="a10"
                        x3="2.39302146"
                        xFract="0.19988373"
                        y3="4.27851487"
                        yFract="0.51002894"
                        z3="4.84719758"
                        zFract="0.57393741"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.87876526"
                        xFract="0.15838605"
                        y3="7.69578499"
                        yFract="0.91739147"
                        z3="3.93753383"
                        zFract="0.46626176"/>
                  <atom elementType="N"
                        id="a12"
                        x3="12.93696336"
                        xFract="0.84161395"
                        y3="0.6929839"
                        yFract="0.08260853"
                        z3="4.55482644"
                        zFract="0.53373824"/>
                  <atom elementType="N"
                        id="a13"
                        x3="13.69674957"
                        xFract="0.84161395"
                        y3="3.50140055"
                        yFract="0.41739147"
                        z3="0.34458458"
                        zFract="0.03373824"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.11897905"
                        xFract="0.15838605"
                        y3="4.88736835"
                        yFract="0.58260853"
                        z3="8.14777569"
                        zFract="0.96626176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.22449582"
                        xFract="0.19160964"
                        y3="0.2731572"
                        yFract="0.03256225"
                        z3="5.03149441"
                        zFract="0.59589477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="12.5912328"
                        xFract="0.80839037"
                        y3="8.1156117"
                        yFract="0.96743775"
                        z3="3.46086586"
                        zFract="0.40410524"/>
                  <atom elementType="C"
                        id="a17"
                        x3="11.83144659"
                        xFract="0.80839037"
                        y3="4.46754165"
                        yFract="0.53256225"
                        z3="7.67110772"
                        zFract="0.90410523"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.98428203"
                        xFract="0.19160964"
                        y3="3.92122725"
                        yFract="0.46743775"
                        z3="0.82125255"
                        zFract="0.09589477"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.61248177"
                        xFract="0.28294423"
                        y3="8.36588827"
                        yFract="0.99727247"
                        z3="5.61431631"
                        zFract="0.66432992"/>
                  <atom elementType="C"
                        id="a20"
                        x3="11.20324685"
                        xFract="0.71705577"
                        y3="0.02288063"
                        yFract="0.00272753"
                        z3="2.87804395"
                        zFract="0.33567008"/>
                  <atom elementType="C"
                        id="a21"
                        x3="10.44346064"
                        xFract="0.71705577"
                        y3="4.17150382"
                        yFract="0.49727247"
                        z3="7.08828581"
                        zFract="0.83567008"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.37226798"
                        xFract="0.28294423"
                        y3="4.21726507"
                        yFract="0.50272753"
                        z3="1.40407445"
                        zFract="0.16432992"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.70410874"
                        xFract="0.33818526"
                        y3="0.01499081"
                        yFract="0.00178701"
                        z3="4.5695966"
                        zFract="0.53978954"/>
                  <atom elementType="C"
                        id="a24"
                        x3="10.11161989"
                        xFract="0.66181474"
                        y3="8.37377808"
                        yFract="0.99821299"
                        z3="3.92276367"
                        zFract="0.46021046"/>
                  <atom elementType="C"
                        id="a25"
                        x3="9.35183367"
                        xFract="0.66181474"
                        y3="4.20937526"
                        yFract="0.50178701"
                        z3="8.13300553"
                        zFract="0.96021046"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.46389495"
                        xFract="0.33818526"
                        y3="4.17939363"
                        yFract="0.49821299"
                        z3="0.35935474"
                        zFract="0.03978954"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.23614651"
                        xFract="0.36492671"
                        y3="7.21430664"
                        yFract="0.85999587"
                        z3="4.04393681"
                        zFract="0.47713496"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.57958211"
                        xFract="0.63507329"
                        y3="1.17446226"
                        yFract="0.14000413"
                        z3="4.44842346"
                        zFract="0.52286504"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.33936832"
                        xFract="0.63507329"
                        y3="3.01992219"
                        yFract="0.35999587"
                        z3="0.23818159"
                        zFract="0.02286504"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.4763603"
                        xFract="0.36492671"
                        y3="5.3688467"
                        yFract="0.64000413"
                        z3="8.25417867"
                        zFract="0.97713496"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.21043962"
                        xFract="0.41344936"
                        y3="7.23349349"
                        yFract="0.86228308"
                        z3="3.04077735"
                        zFract="0.35758754"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.605289"
                        xFract="0.58655064"
                        y3="1.15527541"
                        yFract="0.13771692"
                        z3="5.45158291"
                        zFract="0.64241246"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.36507522"
                        xFract="0.58655064"
                        y3="3.03910904"
                        yFract="0.36228308"
                        z3="1.24134105"
                        zFract="0.14241246"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.45065341"
                        xFract="0.41344936"
                        y3="5.34965985"
                        yFract="0.63771692"
                        z3="7.25101921"
                        zFract="0.85758754"/>
                  <atom elementType="C"
                        id="a35"
                        x3="6.64616018"
                        xFract="0.43493231"
                        y3="0.07681542"
                        yFract="0.00915694"
                        z3="2.57246918"
                        zFract="0.30178881"/>
                  <atom elementType="C"
                        id="a36"
                        x3="8.16956844"
                        xFract="0.56506769"
                        y3="8.31195347"
                        yFract="0.99084306"
                        z3="5.91989108"
                        zFract="0.69821119"/>
                  <atom elementType="C"
                        id="a37"
                        x3="8.92935465"
                        xFract="0.56506769"
                        y3="4.27119987"
                        yFract="0.50915694"
                        z3="1.70964922"
                        zFract="0.19821119"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.88637397"
                        xFract="0.43493231"
                        y3="4.11756903"
                        yFract="0.49084306"
                        z3="6.78271105"
                        zFract="0.80178881"/>
                  <atom elementType="C"
                        id="a39"
                        x3="6.1578802"
                        xFract="0.41053659"
                        y3="1.27997489"
                        yFract="0.15258197"
                        z3="3.06815548"
                        zFract="0.36086377"/>
                  <atom elementType="C"
                        id="a40"
                        x3="8.65784842"
                        xFract="0.58946341"
                        y3="7.108794"
                        yFract="0.84741803"
                        z3="5.42420479"
                        zFract="0.63913623"/>
                  <atom elementType="C"
                        id="a41"
                        x3="9.41763463"
                        xFract="0.58946341"
                        y3="5.47435934"
                        yFract="0.65258197"
                        z3="1.21396293"
                        zFract="0.13913623"/>
                  <atom elementType="C"
                        id="a42"
                        x3="5.39809399"
                        xFract="0.41053659"
                        y3="2.91440955"
                        yFract="0.34741803"
                        z3="7.27839734"
                        zFract="0.86086377"/>
                  <atom elementType="C"
                        id="a43"
                        x3="5.17670795"
                        xFract="0.36147866"
                        y3="1.23929259"
                        yFract="0.14773236"
                        z3="4.06094247"
                        zFract="0.47918395"/>
                  <atom elementType="C"
                        id="a44"
                        x3="9.63902067"
                        xFract="0.63852134"
                        y3="7.1494763"
                        yFract="0.85226764"
                        z3="4.43141779"
                        zFract="0.52081605"/>
                  <atom elementType="C"
                        id="a45"
                        x3="10.39880688"
                        xFract="0.63852134"
                        y3="5.43367704"
                        yFract="0.64773236"
                        z3="0.22117593"
                        zFract="0.02081605"/>
                  <atom elementType="C"
                        id="a46"
                        x3="4.41692174"
                        xFract="0.36147866"
                        y3="2.95509185"
                        yFract="0.35226764"
                        z3="8.27118433"
                        zFract="0.97918395"/>
                  <atom elementType="F"
                        id="a47"
                        x3="7.60559115"
                        xFract="0.48279063"
                        y3="0.1074459"
                        yFract="0.0128083"
                        z3="1.59148356"
                        zFract="0.18488038"/>
                  <atom elementType="F"
                        id="a48"
                        x3="7.21013747"
                        xFract="0.51720937"
                        y3="8.28132299"
                        yFract="0.9871917"
                        z3="6.9008767"
                        zFract="0.81511962"/>
                  <atom elementType="F"
                        id="a49"
                        x3="7.96992368"
                        xFract="0.51720937"
                        y3="4.30183035"
                        yFract="0.5128083"
                        z3="2.69063484"
                        zFract="0.31511962"/>
                  <atom elementType="F"
                        id="a50"
                        x3="6.84580494"
                        xFract="0.48279063"
                        y3="4.08693854"
                        yFract="0.4871917"
                        z3="5.80172542"
                        zFract="0.68488038"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.90165488"
                        xFract="0.09510397"
                        y3="7.81767027"
                        yFract="0.93192104"
                        z3="3.61922594"
                        zFract="0.42900032"/>
                  <atom elementType="H"
                        id="a52"
                        x3="13.91407374"
                        xFract="0.90489603"
                        y3="0.57109863"
                        yFract="0.06807896"
                        z3="4.87313432"
                        zFract="0.57099968"/>
                  <atom elementType="H"
                        id="a53"
                        x3="14.67385995"
                        xFract="0.90489603"
                        y3="3.62328582"
                        yFract="0.43192104"
                        z3="0.66289246"
                        zFract="0.07099968"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.14186867"
                        xFract="0.09510397"
                        y3="4.76548308"
                        yFract="0.56807896"
                        z3="7.8294678"
                        zFract="0.92900032"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.98841762"
                        xFract="0.16839229"
                        y3="6.70045223"
                        yFract="0.79874083"
                        z3="4.23639204"
                        zFract="0.50166816"/>
                  <atom elementType="H"
                        id="a56"
                        x3="12.82731101"
                        xFract="0.83160771"
                        y3="1.68831666"
                        yFract="0.20125917"
                        z3="4.25596822"
                        zFract="0.49833184"/>
                  <atom elementType="H"
                        id="a57"
                        x3="12.0675248"
                        xFract="0.83160771"
                        y3="2.50606778"
                        yFract="0.29874083"
                        z3="8.46621009"
                        zFract="0.99833184"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.74820383"
                        xFract="0.16839229"
                        y3="5.88270111"
                        yFract="0.70125917"
                        z3="0.02615018"
                        zFract="0.00166816"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.4656172"
                        xFract="0.18489309"
                        y3="7.83191053"
                        yFract="0.93361858"
                        z3="3.08689425"
                        zFract="0.36501523"/>
                  <atom elementType="H"
                        id="a60"
                        x3="12.35011142"
                        xFract="0.81510691"
                        y3="0.55685837"
                        yFract="0.06638142"
                        z3="5.40546601"
                        zFract="0.63498477"/>
                  <atom elementType="H"
                        id="a61"
                        x3="13.10989764"
                        xFract="0.81510691"
                        y3="3.63752608"
                        yFract="0.43361858"
                        z3="1.19522415"
                        zFract="0.13498477"/>
                  <atom elementType="H"
                        id="a62"
                        x3="1.70583099"
                        xFract="0.18489309"
                        y3="4.75124281"
                        yFract="0.56638142"
                        z3="7.29713611"
                        zFract="0.86501523"/>
                  <atom elementType="H"
                        id="a63"
                        x3="3.79394309"
                        xFract="0.30284763"
                        y3="0.71589746"
                        yFract="0.08533999"
                        z3="6.41185463"
                        zFract="0.7588741"/>
                  <atom elementType="H"
                        id="a64"
                        x3="11.02178553"
                        xFract="0.69715237"
                        y3="7.67287143"
                        yFract="0.91466001"
                        z3="2.08050563"
                        zFract="0.2411259"/>
                  <atom elementType="H"
                        id="a65"
                        x3="10.26199932"
                        xFract="0.69715237"
                        y3="4.91028191"
                        yFract="0.58533999"
                        z3="6.2907475"
                        zFract="0.7411259"/>
                  <atom elementType="H"
                        id="a66"
                        x3="4.5537293"
                        xFract="0.30284763"
                        y3="3.47848699"
                        yFract="0.41466001"
                        z3="2.20161277"
                        zFract="0.2588741"/>
                  <atom elementType="H"
                        id="a67"
                        x3="3.5927257"
                        xFract="0.28726868"
                        y3="7.38618522"
                        yFract="0.88048501"
                        z3="6.11555005"
                        zFract="0.72381853"/>
                  <atom elementType="H"
                        id="a68"
                        x3="11.22300292"
                        xFract="0.71273132"
                        y3="1.00258367"
                        yFract="0.11951499"
                        z3="2.37681021"
                        zFract="0.27618147"/>
                  <atom elementType="H"
                        id="a69"
                        x3="10.46321671"
                        xFract="0.71273132"
                        y3="3.19180077"
                        yFract="0.380485"
                        z3="6.58705207"
                        zFract="0.77618147"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.35251191"
                        xFract="0.28726868"
                        y3="5.19696812"
                        yFract="0.61951499"
                        z3="1.90530819"
                        zFract="0.22381853"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.87813369"
                        xFract="0.34717143"
                        y3="6.25339304"
                        yFract="0.74544824"
                        z3="4.41933401"
                        zFract="0.52186794"/>
                  <atom elementType="H"
                        id="a72"
                        x3="9.93759493"
                        xFract="0.65282857"
                        y3="2.13537585"
                        yFract="0.25455176"
                        z3="4.07302625"
                        zFract="0.47813206"/>
                  <atom elementType="H"
                        id="a73"
                        x3="9.17780872"
                        xFract="0.65282857"
                        y3="2.05900859"
                        yFract="0.24544824"
                        z3="8.28326812"
                        zFract="0.97813206"/>
                  <atom elementType="H"
                        id="a74"
                        x3="5.6379199"
                        xFract="0.34717143"
                        y3="6.3297603"
                        yFract="0.75455176"
                        z3="0.20909215"
                        zFract="0.02186794"/>
                  <atom elementType="H"
                        id="a75"
                        x3="6.6378893"
                        xFract="0.43528333"
                        y3="6.31245867"
                        yFract="0.75248928"
                        z3="2.65010069"
                        zFract="0.31100518"/>
                  <atom elementType="H"
                        id="a76"
                        x3="8.17783933"
                        xFract="0.56471667"
                        y3="2.07631022"
                        yFract="0.24751072"
                        z3="5.84225957"
                        zFract="0.68899482"/>
                  <atom elementType="H"
                        id="a77"
                        x3="8.93762554"
                        xFract="0.56471667"
                        y3="2.11807423"
                        yFract="0.25248928"
                        z3="1.63201771"
                        zFract="0.18899482"/>
                  <atom elementType="H"
                        id="a78"
                        x3="5.87810309"
                        xFract="0.43528333"
                        y3="6.27069467"
                        yFract="0.74751072"
                        z3="6.86034255"
                        zFract="0.81100518"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.55024752"
                        xFract="0.43045632"
                        y3="2.22615613"
                        yFract="0.2653734"
                        z3="2.69846864"
                        zFract="0.31679046"/>
                  <atom elementType="H"
                        id="a80"
                        x3="8.2654811"
                        xFract="0.56954368"
                        y3="6.16261276"
                        yFract="0.7346266"
                        z3="5.79389162"
                        zFract="0.68320954"/>
                  <atom elementType="H"
                        id="a81"
                        x3="9.02526731"
                        xFract="0.56954368"
                        y3="6.42054058"
                        yFract="0.7653734"
                        z3="1.58364976"
                        zFract="0.18320954"/>
                  <atom elementType="H"
                        id="a82"
                        x3="5.79046131"
                        xFract="0.43045632"
                        y3="1.96822832"
                        yFract="0.2346266"
                        z3="6.9087105"
                        zFract="0.81679046"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.77206311"
                        xFract="0.34105223"
                        y3="2.17410505"
                        yFract="0.25916855"
                        z3="4.45276108"
                        zFract="0.52588991"/>
                  <atom elementType="H"
                        id="a84"
                        x3="10.04366551"
                        xFract="0.65894777"
                        y3="6.21466384"
                        yFract="0.74083145"
                        z3="4.03959918"
                        zFract="0.47411009"/>
                  <atom elementType="H"
                        id="a85"
                        x3="9.2838793"
                        xFract="0.65894777"
                        y3="6.3684895"
                        yFract="0.75916855"
                        z3="8.24984104"
                        zFract="0.97411009"/>
                  <atom elementType="H"
                        id="a86"
                        x3="5.53184932"
                        xFract="0.34105223"
                        y3="2.02027939"
                        yFract="0.24083145"
                        z3="0.24251922"
                        zFract="0.02588991"/>
                  <atom elementType="H"
                        id="a87"
                        x3="1.43847577"
                        xFract="0.15192497"
                        y3="0.19165247"
                        yFract="0.02284632"
                        z3="5.79201316"
                        zFract="0.68655121"/>
                  <atom elementType="H"
                        id="a88"
                        x3="13.37725286"
                        xFract="0.84807503"
                        y3="8.19711643"
                        yFract="0.97715368"
                        z3="2.7003471"
                        zFract="0.31344879"/>
                  <atom elementType="H"
                        id="a89"
                        x3="12.61746665"
                        xFract="0.84807503"
                        y3="4.38603691"
                        yFract="0.52284632"
                        z3="6.91058896"
                        zFract="0.81344879"/>
                  <atom elementType="H"
                        id="a90"
                        x3="2.19826198"
                        xFract="0.15192497"
                        y3="4.00273198"
                        yFract="0.47715368"
                        z3="1.5817713"
                        zFract="0.18655121"/>
                  <atom elementType="H"
                        id="a91"
                        x3="2.1685642"
                        xFract="0.1833774"
                        y3="1.27595626"
                        yFract="0.15210292"
                        z3="4.59566061"
                        zFract="0.54420627"/>
                  <atom elementType="H"
                        id="a92"
                        x3="12.64716442"
                        xFract="0.8166226"
                        y3="7.11281263"
                        yFract="0.84789708"
                        z3="3.89669966"
                        zFract="0.45579373"/>
                  <atom elementType="H"
                        id="a93"
                        x3="11.88737821"
                        xFract="0.8166226"
                        y3="5.47034071"
                        yFract="0.65210292"
                        z3="8.10694152"
                        zFract="0.95579373"/>
                  <atom elementType="H"
                        id="a94"
                        x3="2.92835042"
                        xFract="0.1833774"
                        y3="2.91842819"
                        yFract="0.34789708"
                        z3="0.38541874"
                        zFract="0.04420627"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a56" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a62" order="S"/>
                  <bond atomRefs2="a15 a87" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a16 a88" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a17 a93" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a94" order="S"/>
                  <bond atomRefs2="a18 a90" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">304.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</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">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">7</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">1</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="6">PAW_GGA Sn_d 04May1998|PAW_GGA I 07Sep2001|PAW_GGA N 31May2000|PAW_GGA C 05Jan2001|PAW_GGA F 31May2000|PAW_GGA H 07Jul1998</array>
                  <array dictRef="cc:atomType" size="6">Sn I N C F H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">118.710 126.904 14.001 12.011 18.998 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">14.000 7.000 5.000 4.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">2 8 4 32 4 44</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.335459173300976</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.388768894</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.556497324955565</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">99.98</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-0.75978621"
                        xFract="0.0000"
                        y3="4.19438445"
                        yFract="0.5000"
                        z3="4.21024186"
                        zFract="0.5000"/>
                  <atom elementType="I"
                        id="a3"
                        x3="16.02886096"
                        xFract="0.99896023"
                        y3="5.78480024"
                        yFract="0.6895887"
                        z3="1.6757742"
                        zFract="0.19048459"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-1.21313234"
                        xFract="0.00103977"
                        y3="2.60396866"
                        yFract="0.3104113"
                        z3="6.81658607"
                        zFract="0.80951541"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-0.45334612"
                        xFract="0.00103977"
                        y3="1.59041579"
                        yFract="0.1895887"
                        z3="2.60634421"
                        zFract="0.30951541"/>
                  <atom elementType="I"
                        id="a6"
                        x3="15.26907475"
                        xFract="0.99896023"
                        y3="6.7983531"
                        yFract="0.8104113"
                        z3="5.88601606"
                        zFract="0.69048459"/>
                  <atom elementType="I"
                        id="a7"
                        x3="3.15280765"
                        xFract="0.19988373"
                        y3="8.30463843"
                        yFract="0.98997106"
                        z3="0.63695571"
                        zFract="0.07393741"/>
                  <atom elementType="I"
                        id="a8"
                        x3="11.66292097"
                        xFract="0.80011627"
                        y3="0.08413046"
                        yFract="0.01002894"
                        z3="7.85540456"
                        zFract="0.92606259"/>
                  <atom elementType="I"
                        id="a9"
                        x3="12.42270718"
                        xFract="0.80011627"
                        y3="4.11025399"
                        yFract="0.48997106"
                        z3="3.64516269"
                        zFract="0.42606259"/>
                  <atom elementType="I"
                        id="a10"
                        x3="2.39302144"
                        xFract="0.19988373"
                        y3="4.27851491"
                        yFract="0.51002894"
                        z3="4.84719757"
                        zFract="0.57393741"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.8787653"
                        xFract="0.15838605"
                        y3="7.69578503"
                        yFract="0.91739147"
                        z3="3.9375338"
                        zFract="0.46626176"/>
                  <atom elementType="N"
                        id="a12"
                        x3="12.93696333"
                        xFract="0.84161395"
                        y3="0.69298387"
                        yFract="0.08260853"
                        z3="4.55482646"
                        zFract="0.53373824"/>
                  <atom elementType="N"
                        id="a13"
                        x3="13.69674954"
                        xFract="0.84161395"
                        y3="3.50140058"
                        yFract="0.41739147"
                        z3="0.3445846"
                        zFract="0.03373824"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.11897909"
                        xFract="0.15838605"
                        y3="4.88736831"
                        yFract="0.58260853"
                        z3="8.14777566"
                        zFract="0.96626176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.22449575"
                        xFract="0.19160963"
                        y3="0.27315719"
                        yFract="0.03256225"
                        z3="5.03149436"
                        zFract="0.59589476"/>
                  <atom elementType="C"
                        id="a16"
                        x3="12.59123288"
                        xFract="0.80839037"
                        y3="8.1156117"
                        yFract="0.96743775"
                        z3="3.4608659"
                        zFract="0.40410524"/>
                  <atom elementType="C"
                        id="a17"
                        x3="11.83144667"
                        xFract="0.80839037"
                        y3="4.46754164"
                        yFract="0.53256225"
                        z3="7.67110776"
                        zFract="0.90410524"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.98428196"
                        xFract="0.19160963"
                        y3="3.92122726"
                        yFract="0.46743775"
                        z3="0.8212525"
                        zFract="0.09589476"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.61248175"
                        xFract="0.28294423"
                        y3="8.36588828"
                        yFract="0.99727247"
                        z3="5.61431633"
                        zFract="0.66432992"/>
                  <atom elementType="C"
                        id="a20"
                        x3="11.20324687"
                        xFract="0.71705577"
                        y3="0.02288062"
                        yFract="0.00272753"
                        z3="2.87804393"
                        zFract="0.33567008"/>
                  <atom elementType="C"
                        id="a21"
                        x3="10.44346066"
                        xFract="0.71705577"
                        y3="4.17150383"
                        yFract="0.49727247"
                        z3="7.08828579"
                        zFract="0.83567008"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.37226796"
                        xFract="0.28294423"
                        y3="4.21726507"
                        yFract="0.50272753"
                        z3="1.40407447"
                        zFract="0.16432992"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.70410873"
                        xFract="0.33818526"
                        y3="0.01499081"
                        yFract="0.00178701"
                        z3="4.56959662"
                        zFract="0.53978954"/>
                  <atom elementType="C"
                        id="a24"
                        x3="10.11161989"
                        xFract="0.66181474"
                        y3="8.37377808"
                        yFract="0.99821299"
                        z3="3.92276364"
                        zFract="0.46021046"/>
                  <atom elementType="C"
                        id="a25"
                        x3="9.35183368"
                        xFract="0.66181474"
                        y3="4.20937526"
                        yFract="0.50178701"
                        z3="8.1330055"
                        zFract="0.96021046"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.46389494"
                        xFract="0.33818526"
                        y3="4.17939363"
                        yFract="0.49821299"
                        z3="0.35935476"
                        zFract="0.03978954"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.23614654"
                        xFract="0.36492671"
                        y3="7.2143066"
                        yFract="0.85999587"
                        z3="4.04393683"
                        zFract="0.47713496"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.57958208"
                        xFract="0.63507329"
                        y3="1.17446229"
                        yFract="0.14000413"
                        z3="4.44842343"
                        zFract="0.52286504"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.33936829"
                        xFract="0.63507329"
                        y3="3.01992216"
                        yFract="0.35999587"
                        z3="0.23818157"
                        zFract="0.02286504"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.47636033"
                        xFract="0.36492671"
                        y3="5.36884674"
                        yFract="0.64000413"
                        z3="8.2541787"
                        zFract="0.97713496"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.2104396"
                        xFract="0.41344936"
                        y3="7.23349348"
                        yFract="0.86228308"
                        z3="3.04077737"
                        zFract="0.35758754"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.60528902"
                        xFract="0.58655064"
                        y3="1.15527541"
                        yFract="0.13771692"
                        z3="5.45158289"
                        zFract="0.64241246"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.36507523"
                        xFract="0.58655064"
                        y3="3.03910903"
                        yFract="0.36228308"
                        z3="1.24134103"
                        zFract="0.14241246"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.45065339"
                        xFract="0.41344936"
                        y3="5.34965986"
                        yFract="0.63771692"
                        z3="7.25101923"
                        zFract="0.85758754"/>
                  <atom elementType="C"
                        id="a35"
                        x3="6.64616026"
                        xFract="0.43493231"
                        y3="0.07681545"
                        yFract="0.00915694"
                        z3="2.57246919"
                        zFract="0.30178881"/>
                  <atom elementType="C"
                        id="a36"
                        x3="8.16956836"
                        xFract="0.56506769"
                        y3="8.31195344"
                        yFract="0.99084306"
                        z3="5.91989107"
                        zFract="0.69821119"/>
                  <atom elementType="C"
                        id="a37"
                        x3="8.92935457"
                        xFract="0.56506769"
                        y3="4.2711999"
                        yFract="0.50915694"
                        z3="1.70964921"
                        zFract="0.19821119"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.88637405"
                        xFract="0.43493231"
                        y3="4.11756899"
                        yFract="0.49084306"
                        z3="6.78271105"
                        zFract="0.80178881"/>
                  <atom elementType="C"
                        id="a39"
                        x3="6.15788015"
                        xFract="0.41053659"
                        y3="1.27997488"
                        yFract="0.15258197"
                        z3="3.06815545"
                        zFract="0.36086377"/>
                  <atom elementType="C"
                        id="a40"
                        x3="8.65784847"
                        xFract="0.58946341"
                        y3="7.10879401"
                        yFract="0.84741803"
                        z3="5.42420481"
                        zFract="0.63913623"/>
                  <atom elementType="C"
                        id="a41"
                        x3="9.41763468"
                        xFract="0.58946341"
                        y3="5.47435933"
                        yFract="0.65258197"
                        z3="1.21396295"
                        zFract="0.13913623"/>
                  <atom elementType="C"
                        id="a42"
                        x3="5.39809394"
                        xFract="0.41053659"
                        y3="2.91440956"
                        yFract="0.34741803"
                        z3="7.27839731"
                        zFract="0.86086377"/>
                  <atom elementType="C"
                        id="a43"
                        x3="5.17670802"
                        xFract="0.36147866"
                        y3="1.23929263"
                        yFract="0.14773236"
                        z3="4.06094249"
                        zFract="0.47918395"/>
                  <atom elementType="C"
                        id="a44"
                        x3="9.63902061"
                        xFract="0.63852134"
                        y3="7.14947627"
                        yFract="0.85226764"
                        z3="4.43141778"
                        zFract="0.52081605"/>
                  <atom elementType="C"
                        id="a45"
                        x3="10.39880682"
                        xFract="0.63852134"
                        y3="5.43367707"
                        yFract="0.64773236"
                        z3="0.22117592"
                        zFract="0.02081605"/>
                  <atom elementType="C"
                        id="a46"
                        x3="4.41692181"
                        xFract="0.36147866"
                        y3="2.95509182"
                        yFract="0.35226764"
                        z3="8.27118435"
                        zFract="0.97918395"/>
                  <atom elementType="F"
                        id="a47"
                        x3="7.60559116"
                        xFract="0.48279063"
                        y3="0.10744587"
                        yFract="0.0128083"
                        z3="1.59148355"
                        zFract="0.18488038"/>
                  <atom elementType="F"
                        id="a48"
                        x3="7.21013747"
                        xFract="0.51720937"
                        y3="8.28132303"
                        yFract="0.9871917"
                        z3="6.90087671"
                        zFract="0.81511962"/>
                  <atom elementType="F"
                        id="a49"
                        x3="7.96992368"
                        xFract="0.51720937"
                        y3="4.30183032"
                        yFract="0.5128083"
                        z3="2.69063485"
                        zFract="0.31511962"/>
                  <atom elementType="F"
                        id="a50"
                        x3="6.84580494"
                        xFract="0.48279063"
                        y3="4.08693858"
                        yFract="0.4871917"
                        z3="5.80172541"
                        zFract="0.68488038"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.90165493"
                        xFract="0.09510397"
                        y3="7.81767023"
                        yFract="0.93192104"
                        z3="3.61922596"
                        zFract="0.42900032"/>
                  <atom elementType="H"
                        id="a52"
                        x3="13.9140737"
                        xFract="0.90489603"
                        y3="0.57109866"
                        yFract="0.06807896"
                        z3="4.87313431"
                        zFract="0.57099968"/>
                  <atom elementType="H"
                        id="a53"
                        x3="14.67385991"
                        xFract="0.90489603"
                        y3="3.62328579"
                        yFract="0.43192104"
                        z3="0.66289245"
                        zFract="0.07099968"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.14186871"
                        xFract="0.09510397"
                        y3="4.76548311"
                        yFract="0.56807896"
                        z3="7.82946782"
                        zFract="0.92900032"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.98841765"
                        xFract="0.16839229"
                        y3="6.70045223"
                        yFract="0.79874083"
                        z3="4.23639203"
                        zFract="0.50166816"/>
                  <atom elementType="H"
                        id="a56"
                        x3="12.82731097"
                        xFract="0.83160771"
                        y3="1.68831666"
                        yFract="0.20125917"
                        z3="4.25596823"
                        zFract="0.49833184"/>
                  <atom elementType="H"
                        id="a57"
                        x3="12.06752476"
                        xFract="0.83160771"
                        y3="2.50606778"
                        yFract="0.29874083"
                        z3="8.46621009"
                        zFract="0.99833184"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.74820386"
                        xFract="0.16839229"
                        y3="5.88270111"
                        yFract="0.70125917"
                        z3="0.02615017"
                        zFract="0.00166816"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.46561721"
                        xFract="0.18489309"
                        y3="7.8319105"
                        yFract="0.93361858"
                        z3="3.08689428"
                        zFract="0.36501523"/>
                  <atom elementType="H"
                        id="a60"
                        x3="12.35011141"
                        xFract="0.81510691"
                        y3="0.55685839"
                        yFract="0.06638142"
                        z3="5.40546599"
                        zFract="0.63498477"/>
                  <atom elementType="H"
                        id="a61"
                        x3="13.10989762"
                        xFract="0.81510691"
                        y3="3.63752606"
                        yFract="0.43361858"
                        z3="1.19522412"
                        zFract="0.13498477"/>
                  <atom elementType="H"
                        id="a62"
                        x3="1.705831"
                        xFract="0.18489309"
                        y3="4.75124284"
                        yFract="0.56638142"
                        z3="7.29713614"
                        zFract="0.86501523"/>
                  <atom elementType="H"
                        id="a63"
                        x3="3.79394305"
                        xFract="0.30284763"
                        y3="0.71589745"
                        yFract="0.08533999"
                        z3="6.41185465"
                        zFract="0.7588741"/>
                  <atom elementType="H"
                        id="a64"
                        x3="11.02178557"
                        xFract="0.69715237"
                        y3="7.67287144"
                        yFract="0.91466001"
                        z3="2.08050562"
                        zFract="0.2411259"/>
                  <atom elementType="H"
                        id="a65"
                        x3="10.26199936"
                        xFract="0.69715237"
                        y3="4.9102819"
                        yFract="0.58533999"
                        z3="6.29074748"
                        zFract="0.7411259"/>
                  <atom elementType="H"
                        id="a66"
                        x3="4.55372926"
                        xFract="0.30284763"
                        y3="3.47848699"
                        yFract="0.41466001"
                        z3="2.20161279"
                        zFract="0.2588741"/>
                  <atom elementType="H"
                        id="a67"
                        x3="3.59272569"
                        xFract="0.28726868"
                        y3="7.38618526"
                        yFract="0.88048501"
                        z3="6.11555003"
                        zFract="0.72381853"/>
                  <atom elementType="H"
                        id="a68"
                        x3="11.22300293"
                        xFract="0.71273132"
                        y3="1.00258363"
                        yFract="0.11951499"
                        z3="2.37681023"
                        zFract="0.27618147"/>
                  <atom elementType="H"
                        id="a69"
                        x3="10.46321672"
                        xFract="0.71273132"
                        y3="3.19180082"
                        yFract="0.38048501"
                        z3="6.5870521"
                        zFract="0.77618147"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.3525119"
                        xFract="0.28726868"
                        y3="5.19696808"
                        yFract="0.61951499"
                        z3="1.90530817"
                        zFract="0.22381853"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.87813369"
                        xFract="0.34717143"
                        y3="6.25339301"
                        yFract="0.74544824"
                        z3="4.41933398"
                        zFract="0.52186794"/>
                  <atom elementType="H"
                        id="a72"
                        x3="9.93759493"
                        xFract="0.65282857"
                        y3="2.13537589"
                        yFract="0.25455176"
                        z3="4.07302629"
                        zFract="0.47813206"/>
                  <atom elementType="H"
                        id="a73"
                        x3="9.17780872"
                        xFract="0.65282857"
                        y3="2.05900856"
                        yFract="0.24544824"
                        z3="8.28326815"
                        zFract="0.97813206"/>
                  <atom elementType="H"
                        id="a74"
                        x3="5.6379199"
                        xFract="0.34717143"
                        y3="6.32976033"
                        yFract="0.75455176"
                        z3="0.20909211"
                        zFract="0.02186794"/>
                  <atom elementType="H"
                        id="a75"
                        x3="6.63788934"
                        xFract="0.43528333"
                        y3="6.31245867"
                        yFract="0.75248928"
                        z3="2.65010072"
                        zFract="0.31100518"/>
                  <atom elementType="H"
                        id="a76"
                        x3="8.17783928"
                        xFract="0.56471667"
                        y3="2.07631023"
                        yFract="0.24751072"
                        z3="5.84225955"
                        zFract="0.68899482"/>
                  <atom elementType="H"
                        id="a77"
                        x3="8.93762549"
                        xFract="0.56471667"
                        y3="2.11807422"
                        yFract="0.25248928"
                        z3="1.63201769"
                        zFract="0.18899482"/>
                  <atom elementType="H"
                        id="a78"
                        x3="5.87810313"
                        xFract="0.43528333"
                        y3="6.27069468"
                        yFract="0.74751072"
                        z3="6.86034258"
                        zFract="0.81100518"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.55024753"
                        xFract="0.43045632"
                        y3="2.22615612"
                        yFract="0.2653734"
                        z3="2.69846862"
                        zFract="0.31679046"/>
                  <atom elementType="H"
                        id="a80"
                        x3="8.2654811"
                        xFract="0.56954368"
                        y3="6.16261277"
                        yFract="0.7346266"
                        z3="5.79389164"
                        zFract="0.68320954"/>
                  <atom elementType="H"
                        id="a81"
                        x3="9.02526731"
                        xFract="0.56954368"
                        y3="6.42054057"
                        yFract="0.7653734"
                        z3="1.58364978"
                        zFract="0.18320954"/>
                  <atom elementType="H"
                        id="a82"
                        x3="5.79046132"
                        xFract="0.43045632"
                        y3="1.96822832"
                        yFract="0.2346266"
                        z3="6.90871048"
                        zFract="0.81679046"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.77206304"
                        xFract="0.34105223"
                        y3="2.17410507"
                        yFract="0.25916855"
                        z3="4.45276108"
                        zFract="0.52588991"/>
                  <atom elementType="H"
                        id="a84"
                        x3="10.04366558"
                        xFract="0.65894777"
                        y3="6.21466382"
                        yFract="0.74083145"
                        z3="4.03959918"
                        zFract="0.47411009"/>
                  <atom elementType="H"
                        id="a85"
                        x3="9.28387937"
                        xFract="0.65894777"
                        y3="6.36848952"
                        yFract="0.75916855"
                        z3="8.24984104"
                        zFract="0.97411009"/>
                  <atom elementType="H"
                        id="a86"
                        x3="5.53184926"
                        xFract="0.34105223"
                        y3="2.02027938"
                        yFract="0.24083145"
                        z3="0.24251922"
                        zFract="0.02588991"/>
                  <atom elementType="H"
                        id="a87"
                        x3="1.43847584"
                        xFract="0.15192497"
                        y3="0.1916525"
                        yFract="0.02284632"
                        z3="5.79201313"
                        zFract="0.68655121"/>
                  <atom elementType="H"
                        id="a88"
                        x3="13.37725279"
                        xFract="0.84807503"
                        y3="8.1971164"
                        yFract="0.97715368"
                        z3="2.70034713"
                        zFract="0.31344879"/>
                  <atom elementType="H"
                        id="a89"
                        x3="12.61746657"
                        xFract="0.84807503"
                        y3="4.38603695"
                        yFract="0.52284632"
                        z3="6.910589"
                        zFract="0.81344879"/>
                  <atom elementType="H"
                        id="a90"
                        x3="2.19826205"
                        xFract="0.15192497"
                        y3="4.00273195"
                        yFract="0.47715368"
                        z3="1.58177127"
                        zFract="0.18655121"/>
                  <atom elementType="H"
                        id="a91"
                        x3="2.16856419"
                        xFract="0.1833774"
                        y3="1.27595624"
                        yFract="0.15210292"
                        z3="4.59566057"
                        zFract="0.54420627"/>
                  <atom elementType="H"
                        id="a92"
                        x3="12.64716443"
                        xFract="0.8166226"
                        y3="7.11281265"
                        yFract="0.84789708"
                        z3="3.89669969"
                        zFract="0.45579373"/>
                  <atom elementType="H"
                        id="a93"
                        x3="11.88737822"
                        xFract="0.8166226"
                        y3="5.47034069"
                        yFract="0.65210292"
                        z3="8.10694155"
                        zFract="0.95579373"/>
                  <atom elementType="H"
                        id="a94"
                        x3="2.9283504"
                        xFract="0.1833774"
                        y3="2.9184282"
                        yFract="0.34789708"
                        z3="0.38541871"
                        zFract="0.04420627"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a56" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a62" order="S"/>
                  <bond atomRefs2="a15 a87" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a16 a88" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a17 a93" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a94" order="S"/>
                  <bond atomRefs2="a18 a90" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
