<!--

       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

       Unless required by applicable law or agreed to in writing, software
       distributed under the License is distributed on an "AS IS" BASIS,
       WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
       See the License for the specific language governing permissions and
       limitations under the License.

-->

<molecule id="acta_e_2007_03-00_ac2048sup1_I_sub1" xmlns="http://www.xml-cml.org/schema">
<atomArray>
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<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.046</scalar>
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<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>
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<atom id="a9" z3="3.5509380248279045" y3="16.55511781" x3="9.116289659516534" zFract="0.6828" yFract="0.76513" xFract="0.9785" elementType="C" x2="-5.196152422706636" y2="-7.499999999999998">
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<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C7</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
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<atom id="a30" z3="-0.8748668287065191" y3="21.3622101" x3="7.488680253775564" zFract="0.1807" yFract="0.9873" xFract="0.8038" elementType="H" x2="-3.897114317029974" y2="-0.7500000000000004">
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<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H18</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
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<atom id="a5" z3="2.16710083758155" y3="18.91181985" x3="8.902939600034745" zFract="0.5364" yFract="0.87405" xFract="0.9556" elementType="C" x2="-5.196152422706633" y2="-4.499999999999995">
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<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C5</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
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<atom id="a14" z3="-1.827947339575445" y3="14.082441450000001" x3="7.420669099442942" zFract="0.0827" yFract="0.65085" xFract="0.7965" elementType="C" x2="1.2990381056766565" y2="-6.75">
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<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>
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<atom id="a31" z3="4.897259782278635" y3="17.6709379" x3="9.763793115149031" zFract="0.841" yFract="0.8167" xFract="1.048" elementType="H" x2="-7.794228634059951" y2="-7.4999999999999964">
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<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H4A</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
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<atom id="a21" z3="-4.200502971296153" y3="16.1866397" x3="6.728445980687623" zFract="-0.18" yFract="0.7481" xFract="0.7222" elementType="H" x2="2.5980762113533125" y2="-2.9999999999999982">
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<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>
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<atom id="a16" z3="-2.536525563753632" y3="12.936978670000002" x3="7.115084734770339" zFract="7.0E-4" yFract="0.59791" xFract="0.7637" elementType="C" x2="2.5980762113533156" y2="-7.499999999999999">
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<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>
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<atom id="a20" z3="-3.768719969188702" y3="15.36941021" x3="6.829065222713969" zFract="-0.1331" yFract="0.71033" xFract="0.733" elementType="C" x2="2.598076211353314" y2="-4.500000000000001">
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<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>
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<atom id="a4" z3="1.5589643814623537" y3="17.710749980000003" x3="8.531207400326304" zFract="0.4621" yFract="0.81854" xFract="0.9157" elementType="C" x2="-3.8971143170299753" y2="-5.249999999999999">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0243</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>
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<atom id="a32" z3="-4.35260533085312" y3="12.3136167" x3="6.484351152808898" zFract="-0.204" yFract="0.5691" xFract="0.696" elementType="H" x2="5.196152422706631" y2="-7.499999999999998">
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<scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar>
<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H5A</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
</atom>
<atom id="a37" formalCharge="1" z3="4.107236351852745" y3="17.727194100000002" x3="9.451687132937682" zFract="0.7506" yFract="0.8193" xFract="1.0145" elementType="N" x2="-6.495190528383293" y2="-6.7499999999999964">
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<scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar>
<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">N4</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
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<atom id="a36" z3="-0.35204174948243727" y3="18.883042640000003" x3="7.663832267673276" zFract="0.2394" yFract="0.87272" xFract="0.8226" elementType="N" x2="-2.598076211353318" y2="-2.9999999999999996">
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<scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar>
<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">N3</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
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<atom id="a7" z3="3.4616786695604915" y3="18.88953374" x3="9.368769424230788" zFract="0.6829" yFract="0.87302" xFract="1.0056" elementType="C" x2="-6.495190528383292" y2="-5.249999999999997">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0357</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>
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<atom id="a26" z3="-4.579554436143754" y3="21.1674771" x3="4.772892378712641" zFract="-0.2881" yFract="0.9783" xFract="0.5123" elementType="H" x2="1.2990381056766584" y2="2.249999999999999">
<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">Uiso</scalar>
<scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H16</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
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<atom id="a24" z3="-3.7427034128883525" y3="19.2006738" x3="5.67101227976261" zFract="-0.172" yFract="0.8874" xFract="0.6087" elementType="H" x2="1.2990381056766576" y2="-0.7500000000000007">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.041</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">H15</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
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<atom id="a12" z3="1.853911000426986" y3="15.7106257" x3="8.428724839003175" zFract="0.488" yFract="0.7261" xFract="0.9047" elementType="H" x2="-2.598076211353323" y2="-7.500000000000002">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.038</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">H8</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
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<atom id="a2" z3="-1.5877511589476105" y3="18.81575157" x3="7.158872738244766" zFract="0.0974" yFract="0.86961" xFract="0.7684" elementType="C" x2="-1.299038105676659" y2="-2.25">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0244</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>
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<atom id="a25" z3="-3.825918659728391" y3="21.18630129" x3="5.31791327302201" zFract="-0.193" yFract="0.97917" xFract="0.5708" elementType="C" x2="0.0" y2="1.5">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0403</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>
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<atom id="a10" z3="4.0405812398003675" y3="15.7690456" x3="9.194549069981468" zFract="0.7347" yFract="0.7288" xFract="0.9869" elementType="H" x2="-5.196152422706639" y2="-8.999999999999996">
<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">H7</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
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<atom id="a13" z3="-2.445850957727443" y3="15.31401949" x3="7.243653766248446" zFract="0.0144" yFract="0.70777" xFract="0.7775" elementType="C" x2="1.2990381056766565" y2="-5.25">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0236</scalar>
<scalar dictRef="iucr:_atom_site_adp_type" 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>
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<atom id="a3" z3="0.1683450911098956" y3="17.7077208" x3="8.010409656875131" zFract="0.304" yFract="0.8184" xFract="0.8598" elementType="C" x2="-2.598076211353317" y2="-4.5">
<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">C3</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
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<atom id="a11" z3="2.2540306507047942" y3="16.51811854" x3="8.65418647391406" zFract="0.5362" yFract="0.76342" xFract="0.9289" elementType="C" x2="-3.897114317029978" y2="-6.749999999999998">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0314</scalar>
<scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar>
<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C8</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
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<atom id="a35" z3="-2.3014229680052516" y3="17.69776778" x3="7.018192131337562" zFract="0.0208" yFract="0.81794" xFract="0.7533" elementType="N" x2="-2.4424906541753444E-15" y2="-3.000000000000001">
<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">N2</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
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<atom id="a22" z3="-2.1991257284127843" y3="20.075457710000002" x3="6.653913208816257" zFract="0.018" yFract="0.92783" xFract="0.7142" elementType="C" x2="-1.2990381056766584" y2="-0.7500000000000001">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0259</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>
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<atom id="a28" z3="-1.7618708006866775" y3="23.261938699999998" x3="6.518822559799405" zFract="0.057" yFract="1.0751" xFract="0.6997" elementType="H" x2="-3.897114317029975" y2="2.249999999999999">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.044</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>
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<atom id="a15" z3="-0.9554813629018488" y3="14.0294308" x3="7.7392966991930345" zFract="0.1816" yFract="0.6484" xFract="0.8307" elementType="H" x2="-2.511144918888662E-15" y2="-7.5">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.036</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>
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<atom id="a6" z3="1.7043785561765818" y3="19.7156344" x3="8.835860105350516" zFract="0.4876" yFract="0.9112" xFract="0.9484" elementType="H" x2="-5.196152422706632" y2="-2.9999999999999956">
<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">H5</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
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<atom id="a23" z3="-3.329587545272397" y3="20.01530685" x3="5.848959272605498" zFract="-0.1242" yFract="0.92505" xFract="0.6278" elementType="C" x2="0.0" y2="0.0">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0341</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>
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<atom id="a27" z3="-2.15139624009556" y3="22.43215975" x3="6.361372079221143" zFract="0.0123" yFract="1.03675" xFract="0.6828" elementType="C" x2="-2.5980762113533165" y2="1.5">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0367</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>
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<atom id="a29" z3="-1.6161924165452082" y3="21.30508842" x3="6.928752805091922" zFract="0.0863" yFract="0.98466" xFract="0.7437" elementType="C" x2="-2.598076211353316" y2="-2.220446049250313E-16">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0308</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>
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<atom id="a34" z3="-0.4516039320696401" y3="16.52590786" x3="7.9116537341455695" zFract="0.2383" yFract="0.76378" xFract="0.8492" elementType="N" x2="-1.2990381056766596" y2="-5.250000000000001">
<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">N1</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
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<atom id="a33" z3="-3.643660591115" y3="23.0325865" x3="5.198660838027824" zFract="-0.179" yFract="1.0645" xFract="0.558" elementType="H" x2="-1.2990381056766582" y2="3.7500000000000004">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.047</scalar>
<scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uiso</scalar>
<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H6A</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
</atom>
<atom id="a1" z3="-1.686659921719614" y3="16.59190071" x3="7.424395738036511" zFract="0.097" yFract="0.76683" xFract="0.7969" elementType="C" x2="-1.7763568394002505E-15" y2="-4.5">
<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">C1</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
</atom>
<atom id="a8" z3="3.8823912932209947" y3="19.6788515" x3="9.623112508241826" zFract="0.7342" yFract="0.9095" xFract="1.0329" elementType="H" x2="-7.794228634059949" y2="-4.49999999999999">
<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">H6</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
</atom>
<atom id="a17" z3="-2.1333215014613796" y3="12.103737800000001" x3="7.198002443477233" zFract="0.0441" yFract="0.5594" xFract="0.7726" elementType="H" x2="2.5980762113533142" y2="-9.0">
<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">H11</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
</atom>
<atom id="a18" z3="-4.427461990705036" y3="14.19257378" x3="6.570995500109363" zFract="-0.2084" yFract="0.65594" xFract="0.7053" elementType="C" x2="3.8971143170299722" y2="-5.249999999999999">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0381</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="a38" formalCharge="1" z3="-3.8002184646788484" y3="13.02828681" x3="6.69956453158747" zFract="-0.1409" yFract="0.60213" xFract="0.7191" elementType="N" x2="3.897114317029973" y2="-6.749999999999998">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0381</scalar>
<scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar>
<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">N5</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
</atom>
<atom id="a39" formalCharge="1" z3="-3.2276885741085204" y3="22.340851609999998" x3="5.586231251758931" zFract="-0.1234" yFract="1.03253" xFract="0.5996" elementType="N" x2="-1.2990381056766582" y2="2.2500000000000004">
<scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0387</scalar>
<scalar dictRef="iucr:_atom_site_adp_type" dataType="xsd:string">Uani</scalar>
<scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">N6</scalar>
<scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a39_a33" atomRefs2="a39 a33" userCyclic="ACYCLIC" order="1"/>
<bond id="a29_a22" atomRefs2="a29 a22" userCyclic="CYCLIC" order="2"/>
<bond id="a4_a3" atomRefs2="a4 a3" userCyclic="ACYCLIC" order="1"/>
<bond id="a18_a19" atomRefs2="a18 a19" userCyclic="ACYCLIC" order="1"/>
<bond id="a7_a8" atomRefs2="a7 a8" userCyclic="ACYCLIC" order="1"/>
<bond id="a34_a1" atomRefs2="a34 a1" userCyclic="CYCLIC" order="2"/>
<bond id="a16_a17" atomRefs2="a16 a17" userCyclic="ACYCLIC" order="1"/>
<bond id="a16_a38" atomRefs2="a16 a38" userCyclic="CYCLIC" order="1"/>
<bond id="a29_a30" atomRefs2="a29 a30" userCyclic="ACYCLIC" order="1"/>
<bond id="a7_a5" atomRefs2="a7 a5" userCyclic="CYCLIC" order="2"/>
<bond id="a32_a38" atomRefs2="a32 a38" userCyclic="ACYCLIC" order="1"/>
<bond id="a34_a3" atomRefs2="a34 a3" userCyclic="CYCLIC" order="1"/>
<bond id="a9_a11" atomRefs2="a9 a11" userCyclic="CYCLIC" order="1"/>
<bond id="a24_a23" atomRefs2="a24 a23" userCyclic="ACYCLIC" order="1"/>
<bond id="a27_a39" atomRefs2="a27 a39" userCyclic="CYCLIC" order="2"/>
<bond id="a18_a38" atomRefs2="a18 a38" userCyclic="CYCLIC" order="2"/>
<bond id="a31_a37" atomRefs2="a31 a37" userCyclic="ACYCLIC" order="1"/>
<bond id="a25_a26" atomRefs2="a25 a26" userCyclic="ACYCLIC" order="1"/>
<bond id="a27_a28" atomRefs2="a27 a28" userCyclic="ACYCLIC" order="1"/>
<bond id="a20_a13" atomRefs2="a20 a13" userCyclic="CYCLIC" order="2"/>
<bond id="a4_a11" atomRefs2="a4 a11" userCyclic="CYCLIC" order="2"/>
<bond id="a23_a22" atomRefs2="a23 a22" userCyclic="CYCLIC" order="1"/>
<bond id="a35_a1" atomRefs2="a35 a1" userCyclic="CYCLIC" order="1"/>
<bond id="a7_a37" atomRefs2="a7 a37" userCyclic="CYCLIC" order="1"/>
<bond id="a36_a3" atomRefs2="a36 a3" userCyclic="CYCLIC" order="2"/>
<bond id="a27_a29" atomRefs2="a27 a29" userCyclic="CYCLIC" order="1"/>
<bond id="a20_a18" atomRefs2="a20 a18" userCyclic="CYCLIC" order="1"/>
<bond id="a6_a5" atomRefs2="a6 a5" userCyclic="ACYCLIC" order="1"/>
<bond id="a23_a25" atomRefs2="a23 a25" userCyclic="CYCLIC" order="2"/>
<bond id="a2_a35" atomRefs2="a2 a35" userCyclic="CYCLIC" order="2"/>
<bond id="a2_a22" atomRefs2="a2 a22" userCyclic="ACYCLIC" order="1"/>
<bond id="a39_a25" atomRefs2="a39 a25" userCyclic="CYCLIC" order="1"/>
<bond id="a4_a5" atomRefs2="a4 a5" userCyclic="CYCLIC" order="1"/>
<bond id="a12_a11" atomRefs2="a12 a11" userCyclic="ACYCLIC" order="1"/>
<bond id="a14_a16" atomRefs2="a14 a16" userCyclic="CYCLIC" order="2"/>
<bond id="a14_a15" atomRefs2="a14 a15" userCyclic="ACYCLIC" order="1"/>
<bond id="a9_a10" atomRefs2="a9 a10" userCyclic="ACYCLIC" order="1"/>
<bond id="a9_a37" atomRefs2="a9 a37" userCyclic="CYCLIC" order="2"/>
<bond id="a2_a36" atomRefs2="a2 a36" userCyclic="CYCLIC" order="1"/>
<bond id="a1_a13" atomRefs2="a1 a13" userCyclic="ACYCLIC" order="1"/>
<bond id="a20_a21" atomRefs2="a20 a21" userCyclic="ACYCLIC" order="1"/>
<bond id="a14_a13" atomRefs2="a14 a13" userCyclic="CYCLIC" order="1"/>
</bondArray>
</molecule>
