# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J37' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br0 Br -11.25900 4.95700 4.57800 1.000 C1 C -12.21700 4.56800 2.99400 1.000 C2 C -11.55400 4.51300 1.78100 1.000 C3 C -12.25400 4.22900 0.62400 1.000 C4 C -13.57800 4.33300 3.04900 1.000 C5 C -14.27800 4.04900 1.89100 1.000 C6 C -13.61600 4.00000 0.67800 1.000 C7 C -14.37900 3.69100 -0.58400 1.000 N8 N -14.49600 2.23900 -0.74100 1.000 C9 C -15.57300 1.51300 -0.06400 1.000 C10 C -16.79900 1.45200 -0.97800 1.000 C11 C -17.92500 0.69400 -0.27100 1.000 C12 C -19.15100 0.63300 -1.18500 1.000 C13 C -20.27600 -0.12500 -0.47900 1.000 N14 N -19.87400 -1.51900 -0.27700 1.000 C15 C -20.42300 -2.24100 0.72000 1.000 O16 O -21.25200 -1.73500 1.45200 1.000 N17 N -20.05300 -3.52400 0.90600 1.000 C18 C -20.65000 -4.30800 1.99000 1.000 C19 C -19.89300 -4.05600 3.26800 1.000 O20 O -18.95200 -3.29900 3.27400 1.000 O21 O -20.26500 -4.67300 4.40100 1.000 C22 C -20.58000 -5.79600 1.64000 1.000 C23 C -21.45000 -6.07400 0.41300 1.000 C24 C -21.38100 -7.53900 0.06800 1.000 O25 O -20.70400 -8.28500 0.73700 1.000 O26 O -22.07000 -8.01600 -0.98000 1.000 C27 C -21.52200 -0.07900 -1.32600 1.000 O28 O -22.07500 1.10300 -1.64200 1.000 O29 O -22.02200 -1.10500 -1.72000 1.000 C30 C -13.61100 1.57100 -1.50700 1.000 O31 O -13.76000 0.38400 -1.71200 1.000 C32 C -12.43700 2.29800 -2.11100 1.000 C33 C -11.59500 1.31700 -2.92900 1.000 O34 O -10.48200 2.00600 -3.50100 1.000 C35 C -9.62700 1.17600 -4.29000 1.000 C36 C -8.47600 2.01500 -4.84900 1.000 O37 O -7.66100 2.48300 -3.77300 1.000 C38 C -6.55100 3.28100 -4.18900 1.000 C39 C -5.75300 3.72500 -2.96100 1.000 O40 O -5.17900 2.58000 -2.32800 1.000 C41 C -4.40900 2.88500 -1.16300 1.000 C42 C -3.84500 1.59200 -0.57100 1.000 O43 O -2.92200 1.00800 -1.49200 1.000 C44 C -2.33500 -0.21100 -1.03300 1.000 C45 C -1.37000 -0.74300 -2.09400 1.000 O46 O -0.27900 0.16800 -2.24600 1.000 C47 C 0.68600 -0.23700 -3.21800 1.000 C48 C 1.80200 0.80700 -3.29600 1.000 O49 O 2.50800 0.84200 -2.05400 1.000 C50 C 3.57700 1.79000 -2.02100 1.000 C51 C 4.25900 1.74200 -0.65200 1.000 O52 O 4.87900 0.46600 -0.47400 1.000 C53 C 5.54800 0.31500 0.78000 1.000 C54 C 6.17100 -1.07900 0.86100 1.000 O55 O 7.19300 -1.20300 -0.13000 1.000 C56 C 7.84200 -2.47600 -0.14000 1.000 C57 C 8.91100 -2.49400 -1.23400 1.000 O58 O 9.93500 -1.55000 -0.91500 1.000 C59 C 10.98900 -1.48800 -1.87900 1.000 C60 C 12.02300 -0.45000 -1.43800 1.000 O61 O 12.64400 -0.88200 -0.22600 1.000 C62 C 13.63200 0.02100 0.27500 1.000 C63 C 14.22700 -0.54000 1.56800 1.000 O64 O 14.93200 -1.75000 1.28300 1.000 C65 C 15.52900 -2.35900 2.42900 1.000 C66 C 16.25200 -3.64000 2.00700 1.000 O67 O 17.34100 -3.30900 1.14300 1.000 C68 C 18.08700 -4.44100 0.68900 1.000 C69 C 19.22200 -3.97100 -0.22300 1.000 N70 N 20.17000 -3.16800 0.55200 1.000 C71 C 21.25800 -2.64400 -0.04900 1.000 O72 O 21.45100 -2.83900 -1.23000 1.000 C73 C 22.23400 -1.81800 0.74800 1.000 C74 C 23.36800 -1.34800 -0.16400 1.000 C75 C 24.35900 -0.50900 0.64500 1.000 C76 C 25.49400 -0.03900 -0.26800 1.000 C77 C 26.48500 0.80000 0.54100 1.000 C78 C 27.62000 1.27000 -0.37100 1.000 C79 C 28.56900 2.22100 0.38300 1.000 C80 C 30.03600 2.02100 -0.01700 1.000 C81 C 30.20900 0.91600 -1.07800 1.000 S82 S 28.72200 -0.13400 -0.81600 1.000 N83 N 28.54400 1.89400 1.81700 1.000 C84 C 29.77900 1.55600 2.21100 1.000 O85 O 30.04800 1.23800 3.35300 1.000 N86 N 30.69200 1.60100 1.23100 1.000 H87 H -10.49000 4.69300 1.73800 1.000 H88 H -11.73700 4.18600 -0.32300 1.000 H89 H -14.09500 4.37100 3.99700 1.000 H90 H -15.34100 3.86500 1.93400 1.000 H91 H -15.37500 4.13000 -0.52400 1.000 H92 H -13.84900 4.10700 -1.44000 1.000 H93 H -15.24100 0.50000 0.16500 1.000 H94 H -15.83400 2.02800 0.86000 1.000 H95 H -17.13100 2.46500 -1.20800 1.000 H96 H -16.53800 0.93700 -1.90200 1.000 H97 H -17.59300 -0.31800 -0.04200 1.000 H98 H -18.18600 1.20900 0.65300 1.000 H99 H -19.48300 1.64600 -1.41500 1.000 H100 H -18.89000 0.11800 -2.10900 1.000 H101 H -20.47600 0.33900 0.48700 1.000 H102 H -19.21300 -1.92200 -0.86000 1.000 H103 H -19.39200 -3.92700 0.32200 1.000 H104 H -21.69200 -4.01500 2.12000 1.000 H105 H -19.74900 -4.48000 5.19500 1.000 H106 H -19.54700 -6.07000 1.42300 1.000 H107 H -20.94200 -6.38500 2.48300 1.000 H108 H -22.48200 -5.80000 0.63000 1.000 H109 H -21.08800 -5.48500 -0.43000 1.000 H110 H -21.99400 -8.96300 -1.16200 1.000 H111 H -22.87300 1.08200 -2.18700 1.000 H112 H -12.79800 3.09600 -2.76000 1.000 H113 H -11.82600 2.72500 -1.31600 1.000 H114 H -11.23400 0.51900 -2.28000 1.000 H115 H -12.20600 0.89000 -3.72500 1.000 H116 H -9.22500 0.37500 -3.66900 1.000 H117 H -10.19700 0.74600 -5.11400 1.000 H118 H -7.87400 1.40300 -5.52200 1.000 H119 H -8.88000 2.86700 -5.39700 1.000 H120 H -5.90900 2.69600 -4.84800 1.000 H121 H -6.91500 4.15900 -4.72300 1.000 H122 H -4.96000 4.40500 -3.27000 1.000 H123 H -6.41600 4.23300 -2.26100 1.000 H124 H -3.58700 3.54900 -1.43500 1.000 H125 H -5.04300 3.37700 -0.42600 1.000 H126 H -3.33300 1.81500 0.36500 1.000 H127 H -4.66000 0.89400 -0.38200 1.000 H128 H -1.79100 -0.02600 -0.10700 1.000 H129 H -3.11900 -0.94600 -0.85400 1.000 H130 H -0.98900 -1.71600 -1.78400 1.000 H131 H -1.89400 -0.84400 -3.04500 1.000 H132 H 1.10900 -1.20000 -2.93100 1.000 H133 H 0.20500 -0.32800 -4.19200 1.000 H134 H 2.49000 0.54400 -4.09900 1.000 H135 H 1.36900 1.78700 -3.49600 1.000 H136 H 4.30300 1.54700 -2.79700 1.000 H137 H 3.18100 2.79100 -2.19400 1.000 H138 H 5.01500 2.52400 -0.59500 1.000 H139 H 3.51500 1.89700 0.13000 1.000 H140 H 6.33100 1.06900 0.86700 1.000 H141 H 4.83100 0.44100 1.59200 1.000 H142 H 6.60400 -1.22700 1.85000 1.000 H143 H 5.40200 -1.83200 0.68600 1.000 H144 H 8.31000 -2.65200 0.82900 1.000 H145 H 7.10800 -3.25700 -0.33600 1.000 H146 H 9.34500 -3.49200 -1.30100 1.000 H147 H 8.45800 -2.23000 -2.18900 1.000 H148 H 11.46600 -2.46400 -1.95900 1.000 H149 H 10.57900 -1.20300 -2.84800 1.000 H150 H 12.78000 -0.33800 -2.21400 1.000 H151 H 11.52900 0.50700 -1.27100 1.000 H152 H 14.42200 0.14300 -0.46600 1.000 H153 H 13.17100 0.98800 0.47700 1.000 H154 H 14.91500 0.18900 1.99700 1.000 H155 H 13.42600 -0.74500 2.27800 1.000 H156 H 16.24400 -1.66800 2.87600 1.000 H157 H 14.75500 -2.60200 3.15700 1.000 H158 H 16.63200 -4.15100 2.89200 1.000 H159 H 15.55600 -4.29300 1.48100 1.000 H160 H 18.50500 -4.96900 1.54700 1.000 H161 H 17.42900 -5.11100 0.13600 1.000 H162 H 19.73500 -4.83800 -0.64000 1.000 H163 H 18.81100 -3.36800 -1.03300 1.000 H164 H 20.01600 -3.01200 1.49700 1.000 H165 H 21.72000 -0.95100 1.16500 1.000 H166 H 22.64500 -2.42100 1.55800 1.000 H167 H 23.88200 -2.21500 -0.58100 1.000 H168 H 22.95800 -0.74500 -0.97400 1.000 H169 H 23.84600 0.35800 1.06100 1.000 H170 H 24.77000 -1.11200 1.45400 1.000 H171 H 26.00700 -0.90600 -0.68500 1.000 H172 H 25.08300 0.56400 -1.07800 1.000 H173 H 25.97200 1.66700 0.95800 1.000 H174 H 26.89600 0.19700 1.35100 1.000 H175 H 27.22100 1.75000 -1.26500 1.000 H176 H 28.27200 3.25700 0.22100 1.000 H177 H 30.46100 2.95800 -0.37600 1.000 H178 H 30.21100 1.34000 -2.08200 1.000 H179 H 31.12100 0.34600 -0.89700 1.000 H180 H 27.75900 1.91900 2.38600 1.000 H181 H 31.63400 1.39000 1.32900 1.000