<?xml version="1.0" encoding="UTF-8"?>
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       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="acta_e_2007_03-00_at2198sup1_I" xmlns="http://www.xml-cml.org/schema"><crystal z="4"><scalar dictRef="iucr:_cell_length_a" dataType="xsd:double" errorValue="0.0020">10.682</scalar><scalar dictRef="iucr:_cell_length_b" dataType="xsd:double" errorValue="0.0020">11.154</scalar><scalar dictRef="iucr:_cell_length_c" dataType="xsd:double" errorValue="0.0030">15.43</scalar><scalar dictRef="iucr:_cell_angle_alpha" dataType="xsd:double" errorValue="0.0">90.0</scalar><scalar dictRef="iucr:_cell_angle_beta" dataType="xsd:double" errorValue="0.0">90.0</scalar><scalar dictRef="iucr:_cell_angle_gamma" dataType="xsd:double" errorValue="0.0">90.0</scalar><symmetry spaceGroup="P 21 21 21"><transform3>1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0</transform3><transform3>-1.0 0.0 0.0 0.5 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.5 0.0 0.0 0.0 1.0</transform3><transform3>-1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.5 0.0 0.0 -1.0 0.5 0.0 0.0 0.0 1.0</transform3><transform3>1.0 0.0 0.0 0.5 0.0 -1.0 0.0 0.5 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0</transform3></symmetry></crystal><atomArray><atom id="a1" z3="1.939088100000001" y3="10.429324620000001" x3="8.262420180000001" zFract="0.12567" yFract="0.93503" xFract="0.77349" elementType="Br" x2="-3.897114317029975" y2="2.249999999999999"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0844</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">Br1</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a2" z3="9.063427700000002" y3="15.59652666" x3="-0.5341" zFract="0.58739" yFract="1.39829" xFract="-0.05" elementType="Cl" x2="8.527154167928524" y2="-4.781323787357241"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.1073</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">Cl1</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a3" z3="4.727752000000001" y3="10.0129458" x3="2.0039432" zFract="0.3064" yFract="0.8977" xFract="0.1876" elementType="N" x2="1.455830800578137" y2="-2.241782843052411"><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">N1</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a4" formalCharge="0" z3="5.027094000000001" y3="10.369873799999999" x3="0.7210350000000001" zFract="0.3258" yFract="0.9297" xFract="0.0675" elementType="N" x2="2.9230522016788445" y2="-2.5536503792790515"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0536</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">N2</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a5" z3="7.765919" y3="14.472315000000002" x3="-0.2755956" zFract="0.5033" yFract="1.2975" xFract="-0.0258" elementType="C" x2="7.313628676366107" y2="-3.8996459089185254"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0648</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C1</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a6" z3="6.6117550000000005" y3="14.610624600000001" x3="-0.9731302000000001" zFract="0.4285" yFract="1.3099" xFract="-0.0911" elementType="C" x2="7.470421371267589" y2="-2.407863065866116"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0728</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C2</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a7" z3="6.508374000000001" y3="15.308865" x3="-1.5787996" zFract="0.4218" yFract="1.3725" xFract="-0.1478" elementType="H" x2="8.840739557731492" y2="-1.797758101252419"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.087</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">H2A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a8" z3="5.590289000000001" y3="13.7038044" x3="-0.7776496" zFract="0.3623" yFract="1.2286" xFract="-0.0728" elementType="C" x2="6.256895879705169" y2="-1.5261851874274044"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0628</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C3</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a9" z3="4.800273000000001" y3="13.7841132" x3="-1.2615442000000001" zFract="0.3111" yFract="1.2358" xFract="-0.1181" elementType="H" x2="6.413688574606652" y2="-0.034402344374994565"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.075</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">H3A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a10" z3="5.735331" y3="12.676521000000001" x3="0.1356614" zFract="0.3717" yFract="1.1365" xFract="0.0127" elementType="C" x2="4.886577693241266" y2="-2.136290152041103"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0481</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C4</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a11" z3="6.908011" y3="12.5739042" x3="0.8396052" zFract="0.4477" yFract="1.1273" xFract="0.0786" elementType="C" x2="4.729784998339784" y2="-3.6280729950935133"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0596</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C5</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a12" z3="7.012935000000001" y3="11.8923948" x3="1.4634340000000001" zFract="0.4545" yFract="1.0662" xFract="0.137" elementType="H" x2="3.3594668118758806" y2="-4.238177959707212"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.072</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">H5A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a13" z3="7.931020000000001" y3="13.4695704" x3="0.630238" zFract="0.514" yFract="1.2076" xFract="0.059" elementType="C" x2="5.943310489902202" y2="-4.509750873532225"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0636</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C6</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a14" z3="8.728750999999999" y3="13.390376999999999" x3="1.1034506000000002" zFract="0.5657" yFract="1.2005" xFract="0.1033" elementType="H" x2="5.786517795000721" y2="-6.0015337165846345"><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">H6A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a15" z3="3.761834000000001" y3="12.087589800000002" x3="1.634346" zFract="0.2438" yFract="1.0837" xFract="0.153" elementType="C" x2="2.669356292140559" y2="-0.13989503538630127"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0587</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C7</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a16" z3="2.815975000000001" y3="12.155629200000002" x3="1.4271152" zFract="0.1825" yFract="1.0898" xFract="0.1336" elementType="H" x2="3.8828817837029797" y2="0.7417828430524093"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.07</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="a17" z3="4.061176000000001" y3="12.921909000000001" x3="2.0274436000000002" zFract="0.2632" yFract="1.1585" 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dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C9</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a21" z3="5.783164000000001" y3="9.553401000000001" x3="-0.0950698" zFract="0.3748" yFract="0.8565" xFract="-0.0089" elementType="C" x2="3.5331571662925443" y2="-3.9239685657429533"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.048</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C10</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a22" z3="6.019243000000001" y3="9.876866999999999" x3="-1.4153650000000002" zFract="0.3901" yFract="0.8855" xFract="-0.1325" elementType="C" x2="2.651479287853833" y2="-5.137494057305375"><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">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C11</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a23" z3="5.642751000000001" y3="10.646493" x3="-1.7764166000000001" zFract="0.3657" yFract="0.9545" xFract="-0.1663" elementType="H" x2="1.1596964448014244" y2="-4.980701362403893"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.067</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="a24" z3="6.807715999999999" y3="9.0726636" x3="-2.1994238" zFract="0.4412" yFract="0.8134" xFract="-0.2059" elementType="C" x2="3.2615842524675336" y2="-6.507812243769276"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0627</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C12</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a25" z3="6.963558999999999" y3="9.3046668" x3="-3.0860298" zFract="0.4513" yFract="0.8342" xFract="-0.2889" elementType="H" x2="2.3799063740288213" y2="-7.721337735331698"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.075</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">H12A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a26" z3="7.370911" y3="7.9215708000000005" x3="-1.6866878000000003" zFract="0.4777" yFract="0.7102" xFract="-0.1579" elementType="C" x2="4.753367095519943" y2="-6.664604938670756"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0632</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C13</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a27" z3="7.912504" y3="7.3828326" x3="-2.216515" zFract="0.5128" yFract="0.6619" xFract="-0.2075" elementType="H" x2="5.363472060133647" y2="-8.034923125134656"><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">H13A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a28" z3="7.119401999999999" y3="7.591412399999999" x3="-0.395234" zFract="0.4614" yFract="0.6806" xFract="-0.037" elementType="C" x2="5.6350449739586566" y2="-5.4510794471083335"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0609</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C14</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a29" z3="7.491264999999999" y3="6.8117478" x3="-0.050205400000000004" zFract="0.4855" yFract="0.6107" xFract="-0.0047" elementType="H" x2="7.126827817011065" y2="-5.607872142009816"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.073</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="a30" z3="6.326300000000001" y3="8.376654" x3="0.4262118" zFract="0.41" yFract="0.751" xFract="0.0399" elementType="C" x2="5.024940009344954" y2="-4.080761260644434"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0534</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C15</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a31" z3="6.159656000000001" y3="8.125689" x3="1.3064086000000001" zFract="0.3992" yFract="0.7285" xFract="0.1223" elementType="H" x2="5.906617887783664" y2="-2.8672357690820145"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.064</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="a32" z3="3.5442710000000006" y3="10.8283032" x3="3.920294" zFract="0.2297" yFract="0.9708" xFract="0.367" elementType="C" x2="0.0" y2="0.0"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0446</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C16</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a33" z3="3.9778540000000002" y3="9.8110584" x3="4.7577628" zFract="0.2578" yFract="0.8796" xFract="0.4454" elementType="C" x2="0.0" y2="1.5"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0563</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C17</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a34" z3="4.584253" y3="9.1819728" x3="4.4405074" zFract="0.2971" yFract="0.8232" xFract="0.4157" elementType="H" x2="1.2990381056766584" y2="2.249999999999999"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.068</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">H17A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a35" z3="3.5211260000000006" y3="9.7240572" x3="6.047080200000001" zFract="0.2282" yFract="0.8718" xFract="0.5661" elementType="C" x2="-1.2990381056766582" y2="2.2500000000000004"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0611</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C18</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a36" z3="3.832812000000001" y3="9.0525864" x3="6.6110898" zFract="0.2484" yFract="0.8116" xFract="0.6189" elementType="H" x2="-1.2990381056766582" y2="3.7500000000000004"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.073</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="a37" z3="2.604584000000001" y3="10.6331082" x3="6.4967923999999995" zFract="0.1688" yFract="0.9533" xFract="0.6082" elementType="C" x2="-2.5980762113533165" y2="1.5"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0561</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C19</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a38" z3="2.138598000000001" y3="11.636968199999998" x3="5.6956424000000005" zFract="0.1386" yFract="1.0433" xFract="0.5332" elementType="C" x2="-2.598076211353316" y2="-2.220446049250313E-16"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0553</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C20</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a39" z3="1.509054000000001" y3="12.2448612" x3="6.0096932" zFract="0.0978" yFract="1.0978" xFract="0.5626" elementType="H" x2="-3.897114317029974" y2="-0.7500000000000004"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.066</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">H20A</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a40" z3="2.6261860000000006" y3="11.727315599999999" x3="4.4148706" zFract="0.1702" yFract="1.0514" xFract="0.4133" elementType="C" x2="-1.2990381056766584" y2="-0.7500000000000001"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0521</scalar><scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C21</scalar><scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar></atom><atom id="a41" z3="2.326844000000001" y3="12.4166328" x3="3.8658158" zFract="0.1508" yFract="1.1132" xFract="0.3619" elementType="H" x2="-1.2990381056766587" y2="-2.25"><scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.062</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></atomArray><bondArray><bond id="a1_a37" atomRefs2="a1 a37" userCyclic="ACYCLIC" order="1"/><bond id="a2_a5" atomRefs2="a2 a5" userCyclic="ACYCLIC" order="1"/><bond id="a3_a4" atomRefs2="a3 a4" userCyclic="CYCLIC" order="1"/><bond id="a3_a20" atomRefs2="a3 a20" userCyclic="CYCLIC" order="2"/><bond id="a4_a18" atomRefs2="a4 a18" userCyclic="CYCLIC" order="1"/><bond id="a4_a21" atomRefs2="a4 a21" userCyclic="ACYCLIC" order="1"/><bond id="a5_a6" atomRefs2="a5 a6" userCyclic="CYCLIC" order="2"/><bond id="a5_a13" atomRefs2="a5 a13" userCyclic="CYCLIC" order="1"/><bond id="a6_a7" atomRefs2="a6 a7" userCyclic="ACYCLIC" order="1"/><bond id="a6_a8" atomRefs2="a6 a8" userCyclic="CYCLIC" order="1"/><bond id="a8_a9" atomRefs2="a8 a9" userCyclic="ACYCLIC" order="1"/><bond id="a8_a10" atomRefs2="a8 a10" userCyclic="CYCLIC" order="2"/><bond id="a10_a11" atomRefs2="a10 a11" userCyclic="CYCLIC" order="1"/><bond id="a10_a18" atomRefs2="a10 a18" userCyclic="ACYCLIC" order="1"/><bond id="a11_a12" atomRefs2="a11 a12" userCyclic="ACYCLIC" order="1"/><bond id="a11_a13" atomRefs2="a11 a13" userCyclic="CYCLIC" order="2"/><bond id="a13_a14" atomRefs2="a13 a14" userCyclic="ACYCLIC" order="1"/><bond id="a15_a16" atomRefs2="a15 a16" userCyclic="ACYCLIC" order="1"/><bond id="a15_a17" atomRefs2="a15 a17" userCyclic="ACYCLIC" order="1"/><bond id="a15_a18" atomRefs2="a15 a18" userCyclic="CYCLIC" order="1"/><bond id="a15_a20" atomRefs2="a15 a20" userCyclic="CYCLIC" order="1"/><bond id="a18_a19" atomRefs2="a18 a19" userCyclic="ACYCLIC" order="1"><bondStereo>W</bondStereo></bond><bond id="a20_a32" atomRefs2="a20 a32" userCyclic="ACYCLIC" order="1"/><bond id="a21_a22" atomRefs2="a21 a22" userCyclic="CYCLIC" order="2"/><bond id="a21_a30" atomRefs2="a21 a30" userCyclic="CYCLIC" order="1"/><bond id="a22_a23" atomRefs2="a22 a23" userCyclic="ACYCLIC" order="1"/><bond id="a22_a24" atomRefs2="a22 a24" userCyclic="CYCLIC" order="1"/><bond id="a24_a25" atomRefs2="a24 a25" userCyclic="ACYCLIC" order="1"/><bond id="a24_a26" atomRefs2="a24 a26" userCyclic="CYCLIC" order="2"/><bond id="a26_a27" atomRefs2="a26 a27" userCyclic="ACYCLIC" order="1"/><bond id="a26_a28" atomRefs2="a26 a28" userCyclic="CYCLIC" order="1"/><bond id="a28_a29" atomRefs2="a28 a29" userCyclic="ACYCLIC" order="1"/><bond id="a28_a30" atomRefs2="a28 a30" userCyclic="CYCLIC" order="2"/><bond id="a30_a31" atomRefs2="a30 a31" userCyclic="ACYCLIC" order="1"/><bond id="a32_a33" atomRefs2="a32 a33" userCyclic="CYCLIC" order="2"/><bond id="a32_a40" atomRefs2="a32 a40" userCyclic="CYCLIC" order="1"/><bond id="a33_a34" atomRefs2="a33 a34" userCyclic="ACYCLIC" order="1"/><bond id="a33_a35" atomRefs2="a33 a35" userCyclic="CYCLIC" order="1"/><bond id="a35_a36" atomRefs2="a35 a36" userCyclic="ACYCLIC" order="1"/><bond id="a35_a37" atomRefs2="a35 a37" userCyclic="CYCLIC" order="2"/><bond id="a37_a38" atomRefs2="a37 a38" userCyclic="CYCLIC" order="1"/><bond id="a38_a39" atomRefs2="a38 a39" userCyclic="ACYCLIC" order="1"/><bond id="a38_a40" atomRefs2="a38 a40" userCyclic="CYCLIC" order="2"/><bond id="a40_a41" atomRefs2="a40 a41" userCyclic="ACYCLIC" order="1"/></bondArray><identifier convention="daylight:smiles">[H]C1=C([H])C([H])=C(C([H])=C1([H]))N4N=C(C2=C([H])C([H])=C(C([H])=C2([H]))Br)C([H])([H])C4([H])(C3=C([H])C([H])=C(C([H])=C3([H]))Cl)</identifier><identifier convention="iupac:inchi">InChI=1/C21H16BrClN2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-18(23)13-9-16)25(24-20)19-4-2-1-3-5-19/h1-13,21H,14H2/t21-/m1/s1</identifier><identifier convention="daylight:smiles">[H]C1=C([H])C([H])=C(C([H])=C1([H]))N4N=C(C2=C([H])C([H])=C(C([H])=C2([H]))Br)C([H])([H])[C@]4(C3=C([H])C([H])=C(C([H])=C3([H]))Cl)([H])</identifier><identifier convention="iupac:inchi">InChI=1/C21H16BrClN2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-18(23)13-9-16)25(24-20)19-4-2-1-3-5-19/h1-13,21H,14H2/t21-/m1/s1</identifier><formula formalCharge="0" concise="C 21 H 16 Br 1 Cl 1 N 2"><atomArray elementType="C H Br Cl N" count="21.0 16.0 1.0 1.0 2.0"/></formula><scalar dictRef="idf:doi" dataType="xsd:string">10.1107/S160053680700102X</scalar></molecule>
