<?xml version="1.0" encoding="UTF-8"?>
<!--

       Copyright 2011 Peter Murray-Rust et. al.

       Licensed under the Apache License, Version 2.0 (the "License");
       you may not use this file except in compliance with the License.
       You may obtain a copy of the License at

           http://www.apache.org/licenses/LICENSE-2.0

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       distributed under the License is distributed on an "AS IS" BASIS,
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<molecule id="bt6799" xmlns="http://www.xml-cml.org/schema"><metadataList><metadata dictRef="cif:processedDisorder"/></metadataList><molecule id="bt6799_sub1"><atomArray><atom id="a40" z3="14.40633418" y3="10.655956" x3="-2.2642851" zFract="0.6067" yFract="0.73" xFract="-0.2814" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.037</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H15B</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a25" z3="16.564553586000002" y3="8.253402852" x3="3.49620425" zFract="0.69759" yFract="0.56541" xFract="0.4345" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.019</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C9</scalar></atom><atom id="a33" z3="15.317445178000002" y3="10.010905732000001" x3="0.36692040000000004" zFract="0.64507" yFract="0.68581" xFract="0.0456" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0197</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C13</scalar></atom><atom id="a34" z3="16.14924654" y3="10.073527720000001" x3="-0.18346020000000002" zFract="0.6801" yFract="0.6901" xFract="-0.0228" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.024</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H13</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a2" z3="17.197131042000002" y3="12.282959912" x3="1.2858307" zFract="0.72423" yFract="0.84146" xFract="0.1598" elementType="O"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.029</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O2</scalar></atom><atom id="a54" z3="17.084815300000002" y3="7.82847836" x3="6.3165025" zFract="0.7195" yFract="0.5363" xFract="0.785" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.031</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H21A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a16" z3="15.0189655" y3="14.20891448" x3="0.9567288500000001" zFract="0.6325" yFract="0.9734" xFract="0.1189" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.031</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H3</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a29" z3="15.10919802" y3="7.079642000000001" x3="0.87304525" zFract="0.6363" yFract="0.485" xFract="0.1085" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.029</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H11A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a6" formalCharge="0" z3="18.865957754" y3="7.727903652000001" x3="4.0079616499999995" zFract="0.79451" yFract="0.52941" xFract="0.4981" elementType="O"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0287</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O4</scalar></atom><atom id="a55" z3="17.0373245" y3="9.3641038" x3="5.867507799999999" zFract="0.7175" yFract="0.6415" xFract="0.7292" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.031</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H21B</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a52" z3="17.796227484" y3="8.12626124" x3="4.406263399999999" zFract="0.74946" yFract="0.5567" xFract="0.5476" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0205</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C20</scalar></atom><atom id="a65" z3="14.3184762" y3="3.948542600000001" x3="3.9653152" zFract="0.603" yFract="0.2705" xFract="0.4928" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.056</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H25C</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a19" z3="16.038355522" y3="11.878033584" x3="2.0003599" zFract="0.67543" yFract="0.81372" xFract="0.2486" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0218</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C6</scalar></atom><atom id="a53" z3="17.584893424" y3="8.539362" x3="5.8433683" zFract="0.74056" yFract="0.585" xFract="0.7262" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0261</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C21</scalar></atom><atom id="a15" z3="14.318713654000002" y3="13.752022120000001" x3="0.5053202" zFract="0.60301" yFract="0.9421" xFract="0.0628" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0257</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C3</scalar></atom><atom id="a39" z3="12.8818795" y3="10.237016360000002" x3="-2.00277385" zFract="0.5425" yFract="0.7013" xFract="-0.2489" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.037</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H15A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a5" z3="14.779136959999999" y3="8.101446000000001" x3="4.0425616" zFract="0.6224" yFract="0.555" xFract="0.5024" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.03</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H1O3</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a11" z3="13.820060254000001" y3="11.258382444" x3="1.71470915" zFract="0.58201" yFract="0.77127" xFract="0.2131" elementType="F"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0221</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">F1</scalar></atom><atom id="a9" z3="15.341428032" y3="6.147318836" x3="3.0327258500000003" zFract="0.64608" yFract="0.42113" xFract="0.3769" elementType="O"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0218</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O7</scalar></atom><atom id="a42" z3="12.261887106" y3="12.43973384" x3="-0.88752895" zFract="0.51639" yFract="0.8522" xFract="-0.1103" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0267</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C17</scalar></atom><atom id="a7" z3="18.821078948" y3="8.777880248" x3="6.5208836" zFract="0.79262" yFract="0.60134" xFract="0.8104" elementType="O"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0275</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O5</scalar></atom><atom id="a62" z3="14.4490759" y3="4.669644280000001" x3="4.61627705" zFract="0.6085" yFract="0.3199" xFract="0.5737" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0371</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C25</scalar></atom><atom id="a1" formalCharge="0" z3="10.871356482000001" y3="14.196068944000002" x3="-0.14725095" zFract="0.45783" yFract="0.97252" xFract="-0.0183" elementType="O"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0456</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O1</scalar></atom><atom id="a45" z3="16.03051954" y3="11.899637440000001" x3="-1.6213697500000002" zFract="0.6751" yFract="0.8152" xFract="-0.2015" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.05</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H18A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a47" z3="16.56479104" y3="13.084930080000001" x3="-0.68797575" zFract="0.6976" yFract="0.8964" xFract="-0.0855" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.05</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H18C</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a21" z3="16.324012684" y3="10.81798492" x3="3.0616932500000003" zFract="0.68746" yFract="0.7411" xFract="0.3805" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0215</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C7</scalar></atom><atom id="a36" z3="13.4042783" y3="9.269222000000001" x3="0.038623199999999996" zFract="0.5645" yFract="0.635" xFract="0.0048" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.031</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H14A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a32" z3="14.715024380000001" y3="9.00209324" x3="2.0389831000000003" zFract="0.6197" yFract="0.6167" xFract="0.2534" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.024</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H12</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a48" z3="18.059326516" y3="9.4662842" x3="1.8217276" zFract="0.76054" yFract="0.6485" xFract="0.2264" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0264</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C19</scalar></atom><atom id="a24" z3="16.66808353" y3="9.447891728000002" x3="2.48556385" zFract="0.70195" yFract="0.64724" xFract="0.3089" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0181</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C8</scalar></atom><atom id="a41" z3="13.465303978" y3="11.8675236" x3="-0.9020126500000001" zFract="0.56707" yFract="0.813" xFract="-0.1121" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0238</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C16</scalar></atom><atom id="a28" z3="15.903719104" y3="7.571567640000001" x3="1.19651455" zFract="0.66976" yFract="0.5187" xFract="0.1487" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.024</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C11</scalar></atom><atom id="a22" z3="15.5294916" y3="10.72748228" x3="3.6450645" zFract="0.654" yFract="0.7349" xFract="0.453" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.026</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H7A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a14" z3="12.98161018" y3="15.1372964" x3="0.94868235" zFract="0.5467" yFract="1.037" xFract="0.1179" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.034</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H2</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a12" z3="11.997125896" y3="13.668818080000001" x3="-0.1850695" zFract="0.50524" yFract="0.9364" xFract="-0.023" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0266</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C1</scalar></atom><atom id="a61" z3="15.583631111999999" y3="5.520515068000001" x3="4.1906172" zFract="0.65628" yFract="0.37819" xFract="0.5208" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0245</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C24</scalar></atom><atom id="a63" z3="14.641413640000001" y3="4.2842782" x3="5.4957595" zFract="0.6166" yFract="0.2935" xFract="0.683" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.056</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H25A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a31" z3="15.56154789" y3="9.025156816" x3="1.5063048" zFract="0.65535" yFract="0.61828" xFract="0.1872" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0197</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C12</scalar></atom><atom id="a38" z3="13.7129685" y3="10.55085616" x3="-1.5658489" zFract="0.5775" yFract="0.7228" xFract="-0.1946" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0306</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C15</scalar></atom><atom id="a56" z3="19.362711522" y3="9.988863960000002" x3="6.2633956" zFract="0.81543" yFract="0.6843" xFract="0.7784" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0317</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C22</scalar></atom><atom id="a49" z3="18.2602126" y3="8.57731472" x3="1.45883045" zFract="0.769" yFract="0.5876" xFract="0.1813" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.04</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H19A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a27" z3="17.241534939999998" y3="6.5249484" x3="2.4477453000000002" zFract="0.7261" yFract="0.447" xFract="0.3042" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.024</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H10</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a8" formalCharge="0" z3="18.875455914" y3="10.741203648" x3="5.48208045" zFract="0.79491" yFract="0.73584" xFract="0.6813" elementType="O"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.057</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O6</scalar></atom><atom id="a30" z3="16.61940546" y3="7.5117191199999995" x3="0.5157806500000001" zFract="0.6999" yFract="0.5146" xFract="0.0641" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.029</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H11B</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a10" formalCharge="0" z3="16.614181472" y3="5.66152402" x3="4.8005419" zFract="0.69968" yFract="0.38785" xFract="0.5966" elementType="O"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0303</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O8</scalar></atom><atom id="a20" z3="15.657716760000001" y3="12.68204736" x3="2.4590104" zFract="0.6594" yFract="0.8688" xFract="0.3056" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.026</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H6</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a64" z3="13.634608680000001" y3="5.21266012" x3="4.66938395" zFract="0.5742" yFract="0.3571" xFract="0.5803" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.056</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H25B</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a43" z3="11.5521371" y3="12.019334480000001" x3="-1.3582492" zFract="0.4865" yFract="0.8234" xFract="-0.1688" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.032</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H17</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a3" z3="17.82567178" y3="12.4222172" x3="1.82575085" zFract="0.7507" yFract="0.851" xFract="0.2269" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.043</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H1O2</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a44" z3="15.785467012000002" y3="12.73021812" x3="-1.16432855" zFract="0.66478" yFract="0.8721" xFract="-0.1447" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0333</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C18</scalar></atom><atom id="a23" z3="17.077691679999997" y3="11.12452612" x3="3.62494825" zFract="0.7192" yFract="0.7621" xFract="0.4505" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.026</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H7B</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a37" z3="14.472821300000001" y3="8.6999312" x3="-1.0066171499999998" zFract="0.6095" yFract="0.596" xFract="-0.1251" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.031</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H14B</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a58" z3="20.76772684" y3="9.442928680000001" x3="7.6264727" zFract="0.8746" yFract="0.6469" xFract="0.9478" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.076</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H23A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a50" z3="18.06550032" y3="10.12461792" x3="1.09673795" zFract="0.7608" yFract="0.6936" xFract="0.1363" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.04</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H19B</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a35" z3="14.174579076" y3="9.515914680000002" x3="-0.531069" zFract="0.59694" yFract="0.6519" xFract="-0.066" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0262</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C14</scalar></atom><atom id="a57" z3="20.59438542" y3="10.220959440000001" x3="7.05597585" zFract="0.8673" yFract="0.7002" xFract="0.8769" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0507</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C23</scalar></atom><atom id="a46" z3="15.479626260000002" y3="13.388551840000002" x3="-1.82414155" zFract="0.6519" yFract="0.9172" xFract="-0.2267" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.05</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H18B</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a18" z3="15.014216419999999" y3="11.394720292" x3="0.9510963" zFract="0.6323" yFract="0.78061" xFract="0.1182" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0184</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C5</scalar></atom><atom id="a4" z3="15.47606445" y3="8.416307604" x3="4.38936575" zFract="0.65175" yFract="0.57657" xFract="0.5455" elementType="O"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0202</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O3</scalar></atom><atom id="a59" z3="21.35186368" y3="10.35525368" x3="6.44926975" zFract="0.8992" yFract="0.7094" xFract="0.8015" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.076</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H23B</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a51" z3="18.735120600000002" y3="9.707138" x3="2.48878245" zFract="0.789" yFract="0.665" xFract="0.3093" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.04</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H19C</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a17" z3="14.647112536000002" y3="12.448346188000002" x3="-0.1528835" zFract="0.61684" yFract="0.85279" xFract="-0.019" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0204</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C4</scalar></atom><atom id="a60" z3="20.47803296" y3="11.016506840000002" x3="7.614402950000001" zFract="0.8624" yFract="0.7547" xFract="0.9463" elementType="H"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.076</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H23C</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a26" z3="16.381239097999998" y3="7.0212532" x3="2.55154515" zFract="0.68987" yFract="0.481" xFract="0.3171" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0202</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C10</scalar></atom><atom id="a13" z3="13.116484052" y3="14.309635160000001" x3="0.5004923" zFract="0.55238" yFract="0.9803" xFract="0.0622" elementType="C"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0281</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C2</scalar></atom></atomArray><bondArray><bond id="a39_a38" order="1" atomRefs2="a39 a38"/><bond id="a41_a17" order="1" atomRefs2="a41 a17"/><bond id="a18_a11" order="1" atomRefs2="a18 a11"/><bond id="a12_a42" order="1" atomRefs2="a12 a42"/><bond id="a3_a2" order="1" atomRefs2="a3 a2"/><bond id="a42_a43" order="1" atomRefs2="a42 a43"/><bond id="a36_a35" order="1" atomRefs2="a36 a35"/><bond id="a59_a57" order="1" atomRefs2="a59 a57"/><bond id="a48_a51" order="1" atomRefs2="a48 a51"/><bond id="a44_a47" order="1" atomRefs2="a44 a47"/><bond id="a4_a5" order="1" atomRefs2="a4 a5"/><bond id="a44_a45" order="1" atomRefs2="a44 a45"/><bond id="a20_a19" order="1" atomRefs2="a20 a19"/><bond id="a29_a28" order="1" atomRefs2="a29 a28"/><bond id="a33_a31" order="1" atomRefs2="a33 a31"/><bond id="a53_a55" order="1" atomRefs2="a53 a55"/><bond id="a15_a16" order="1" atomRefs2="a15 a16"/><bond id="a19_a2" order="1" atomRefs2="a19 a2"/><bond id="a42_a41" order="2" atomRefs2="a42 a41"/><bond id="a23_a21" order="1" atomRefs2="a23 a21"/><bond id="a4_a25" order="1" atomRefs2="a4 a25"/><bond id="a61_a62" order="1" atomRefs2="a61 a62"/><bond id="a52_a6" order="2" atomRefs2="a52 a6"/><bond id="a41_a38" order="1" atomRefs2="a41 a38"/><bond id="a48_a24" order="1" atomRefs2="a48 a24"/><bond id="a34_a33" order="1" atomRefs2="a34 a33"/><bond id="a14_a13" order="1" atomRefs2="a14 a13"/><bond id="a28_a26" order="1" atomRefs2="a28 a26"/><bond id="a25_a24" order="1" atomRefs2="a25 a24"/><bond id="a48_a49" order="1" atomRefs2="a48 a49"/><bond id="a57_a60" order="1" atomRefs2="a57 a60"/><bond id="a32_a31" order="1" atomRefs2="a32 a31"/><bond id="a18_a17" order="1" atomRefs2="a18 a17"/><bond id="a57_a58" order="1" atomRefs2="a57 a58"/><bond id="a18_a33" order="1" atomRefs2="a18 a33"/><bond id="a46_a44" order="1" atomRefs2="a46 a44"/><bond id="a63_a62" order="1" atomRefs2="a63 a62"/><bond id="a40_a38" order="1" atomRefs2="a40 a38"/><bond id="a28_a31" order="1" atomRefs2="a28 a31"/><bond id="a52_a25" order="1" atomRefs2="a52 a25"/><bond id="a17_a44" order="1" atomRefs2="a17 a44"/><bond id="a35_a33" order="1" atomRefs2="a35 a33"/><bond id="a53_a7" order="1" atomRefs2="a53 a7"/><bond id="a12_a1" order="2" atomRefs2="a12 a1"/><bond id="a12_a13" order="1" atomRefs2="a12 a13"/><bond id="a31_a24" order="1" atomRefs2="a31 a24"/><bond id="a56_a8" order="2" atomRefs2="a56 a8"/><bond id="a21_a24" order="1" atomRefs2="a21 a24"/><bond id="a53_a54" order="1" atomRefs2="a53 a54"/><bond id="a19_a21" order="1" atomRefs2="a19 a21"/><bond id="a15_a17" order="1" atomRefs2="a15 a17"/><bond id="a9_a26" order="1" atomRefs2="a9 a26"/><bond id="a19_a18" order="1" atomRefs2="a19 a18"/><bond id="a35_a37" order="1" atomRefs2="a35 a37"/><bond id="a7_a56" order="1" atomRefs2="a7 a56"/><bond id="a9_a61" order="1" atomRefs2="a9 a61"/><bond id="a50_a48" order="1" atomRefs2="a50 a48"/><bond id="a61_a10" order="2" atomRefs2="a61 a10"/><bond id="a65_a62" order="1" atomRefs2="a65 a62"/><bond id="a53_a52" order="1" atomRefs2="a53 a52"/><bond id="a27_a26" order="1" atomRefs2="a27 a26"/><bond id="a25_a26" order="1" atomRefs2="a25 a26"/><bond id="a35_a38" order="1" atomRefs2="a35 a38"/><bond id="a57_a56" order="1" atomRefs2="a57 a56"/><bond id="a64_a62" order="1" atomRefs2="a64 a62"/><bond id="a15_a13" order="2" atomRefs2="a15 a13"/><bond id="a30_a28" order="1" atomRefs2="a30 a28"/><bond id="a22_a21" order="1" atomRefs2="a22 a21"/></bondArray></molecule><molecule id="bt6799_sub2"><atomArray><atom id="a68" elementType="Cl" xFract="0.56404" yFract="0.04954" zFract="0.57946" x3="4.5385478599999995" y3="0.7231452880000003" z3="13.759509483999999"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0718</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">Cl3</scalar></atom><atom id="a67" elementType="Cl" xFract="0.43668" yFract="0.10105" zFract="0.47032" x3="3.51374562" y3="1.4750470600000003" z3="11.167936528"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0741</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">Cl2</scalar></atom><atom id="a70" elementType="H" xFract="0.6733" yFract="0.0229" zFract="0.4921" x3="5.41770845" y3="0.33427588000000036" z3="11.685111339999999"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.063</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H26</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a69" elementType="C" xFract="0.6164" yFract="0.0769" zFract="0.50941" x3="4.959862599999999" y3="1.1225246800000002" z3="12.096144214"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0529</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C26</scalar></atom><atom id="a66" elementType="Cl" xFract="0.7536" yFract="0.16996" zFract="0.50858" x3="6.0638424" y3="2.4809401120000008" z3="12.076435532000001"><scalar dictRef="iucr:_atom_site_U_iso_or_equiv" dataType="xsd:double">0.0702</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">Cl1</scalar></atom></atomArray><bondArray><bond atomRefs2="a69 a70" id="a69_a70" order="1"/><bond atomRefs2="a68 a69" id="a68_a69" order="1"/><bond atomRefs2="a69 a67" id="a69_a67" order="1"/><bond atomRefs2="a69 a66" id="a69_a66" order="1"/></bondArray></molecule></molecule>
