# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JBT' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O0 O -0.55400 -2.53500 2.02300 1.000 C1 C -0.55600 -3.07900 0.93900 1.000 N2 N 0.55300 -3.05900 0.17400 1.000 C3 C 1.76100 -2.38100 0.65000 1.000 C4 C 2.86500 -2.50600 -0.40100 1.000 S5 S 4.36000 -1.66500 0.19000 1.000 C6 C -1.79600 -3.78200 0.45100 1.000 C7 C -2.89900 -3.66200 1.50500 1.000 N8 N -4.10400 -4.34600 1.03100 1.000 C9 C -5.21100 -4.37000 1.79900 1.000 O10 O -5.18500 -3.89900 2.91600 1.000 C11 C -6.48200 -4.98400 1.27000 1.000 O12 O -6.20900 -5.66200 0.04300 1.000 C13 C -7.51600 -3.88300 1.02500 1.000 C14 C -7.92800 -3.26400 2.36200 1.000 C15 C -6.90900 -2.80300 0.12800 1.000 C16 C -8.74600 -4.48200 0.34100 1.000 O17 O -9.71200 -3.45400 0.11200 1.000 P18 P -11.13400 -3.72800 -0.59300 1.000 O19 O -11.84900 -4.79700 0.13800 1.000 O20 O -10.89700 -4.18600 -2.11800 1.000 O21 O -12.01300 -2.38000 -0.56800 1.000 P22 P -13.58600 -2.06800 -0.71300 1.000 O23 O -14.02400 -2.21700 -2.25500 1.000 O24 O -14.35700 -3.02400 0.11300 1.000 O25 O -13.88400 -0.56600 -0.21400 1.000 C26 C -15.20200 -0.02400 -0.12000 1.000 C27 C -15.12600 1.41800 0.38600 1.000 C28 C -16.54500 1.98400 0.61400 1.000 O29 O -16.90100 1.90100 1.99600 1.000 P30 P -18.17100 1.06600 2.52600 1.000 O31 O -18.07500 -0.33300 2.05100 1.000 O32 O -18.19200 1.08500 4.13600 1.000 O33 O -19.52400 1.73200 1.96400 1.000 C34 C -16.43700 3.46000 0.17000 1.000 O35 O -16.72300 4.33400 1.26400 1.000 O36 O -14.54600 2.27400 -0.62300 1.000 C37 C -14.96600 3.61100 -0.27400 1.000 N38 N -14.87300 4.49500 -1.43900 1.000 C39 C -14.73900 5.86000 -1.41400 1.000 N40 N -14.65400 6.77700 -0.45600 1.000 C41 C -14.52700 8.05200 -0.75700 1.000 C42 C -14.89800 4.11100 -2.74700 1.000 N43 N -14.79300 5.15400 -3.51800 1.000 C44 C -14.69100 6.26900 -2.75700 1.000 C45 C -14.55500 7.64200 -3.02800 1.000 N46 N -14.47700 8.48500 -2.00400 1.000 N47 N -14.50200 8.10400 -4.33100 1.000 O48 O 15.84000 6.84100 4.55700 1.000 C49 C 16.00100 6.76500 3.35100 1.000 C50 C 15.96500 5.51400 2.69200 1.000 N51 N 15.77700 4.23600 3.10300 1.000 C52 C 15.84000 3.44000 2.07600 1.000 N53 N 16.21200 7.87500 2.60900 1.000 C54 C 16.38900 7.77900 1.26100 1.000 N55 N 16.60200 8.92200 0.53400 1.000 N56 N 16.36400 6.62200 0.63800 1.000 C57 C 16.15500 5.48100 1.30600 1.000 N58 N 16.07100 4.16400 0.94300 1.000 C59 C 16.20600 3.63000 -0.41400 1.000 O60 O 15.63500 2.30700 -0.49900 1.000 C61 C 17.69900 3.40200 -0.76600 1.000 O62 O 18.28900 4.59600 -1.28300 1.000 C63 C 17.61200 2.31000 -1.85900 1.000 O64 O 17.68900 2.89700 -3.16000 1.000 C65 C 16.23000 1.66500 -1.63900 1.000 C66 C 16.39200 0.16800 -1.36800 1.000 O67 O 15.10300 -0.44000 -1.26500 1.000 P68 P 14.89400 -2.01100 -0.98200 1.000 O69 O 15.46700 -2.86100 -2.22300 1.000 O70 O 15.61800 -2.39100 0.25200 1.000 O71 O 13.32400 -2.32000 -0.79900 1.000 P72 P 12.49200 -3.52100 -0.12400 1.000 O73 O 13.14600 -4.81100 -0.43600 1.000 O74 O 12.44800 -3.31300 1.47200 1.000 O75 O 10.99000 -3.52600 -0.70500 1.000 C76 C 10.03300 -4.53600 -0.38000 1.000 O77 O 9.30200 -4.14300 0.78300 1.000 C78 C 8.60600 -2.90300 0.64200 1.000 C79 C 7.88600 -2.57100 1.95100 1.000 C80 C 9.06600 -4.72000 -1.55200 1.000 O81 O 8.14100 -5.76600 -1.24900 1.000 C82 C 8.30100 -3.41200 -1.78200 1.000 O83 O 7.34500 -3.59500 -2.82800 1.000 C84 C 7.58000 -3.02100 -0.48800 1.000 N85 N 6.90500 -1.73000 -0.67500 1.000 C86 C 5.53500 -1.91900 -1.17000 1.000 C87 C 5.25100 -0.91000 -2.28400 1.000 H88 H 0.55200 -3.49400 -0.69300 1.000 H89 H 1.54100 -1.32700 0.82300 1.000 H90 H 2.09200 -2.84000 1.58200 1.000 H91 H 3.08500 -3.55900 -0.57400 1.000 H92 H 2.53400 -2.04600 -1.33200 1.000 H93 H -2.13100 -3.32400 -0.47900 1.000 H94 H -1.57200 -4.83500 0.27800 1.000 H95 H -2.56300 -4.12000 2.43600 1.000 H96 H -3.12200 -2.60900 1.67900 1.000 H97 H -4.10600 -4.78100 0.16400 1.000 H98 H -6.87300 -5.69400 1.99800 1.000 H99 H -5.85700 -5.09000 -0.65300 1.000 H100 H -7.06800 -2.77000 2.81400 1.000 H101 H -8.72000 -2.53300 2.19600 1.000 H102 H -8.29000 -4.04600 3.02900 1.000 H103 H -6.61600 -3.24400 -0.82400 1.000 H104 H -7.64600 -2.01900 -0.04600 1.000 H105 H -6.03300 -2.37600 0.61600 1.000 H106 H -8.45300 -4.92400 -0.61200 1.000 H107 H -9.17900 -5.25200 0.98000 1.000 H108 H -10.43200 -3.53300 -2.65800 1.000 H109 H -13.55800 -1.61900 -2.85600 1.000 H110 H -15.67200 -0.04000 -1.10300 1.000 H111 H -15.79200 -0.62200 0.57500 1.000 H112 H -14.54500 1.46700 1.30700 1.000 H113 H -17.27200 1.45200 -0.00100 1.000 H114 H -18.93200 0.60000 4.52500 1.000 H115 H -19.65300 2.65100 2.23600 1.000 H116 H -17.11200 3.65800 -0.66300 1.000 H117 H -16.66900 5.27300 1.04100 1.000 H118 H -14.35800 3.99900 0.54400 1.000 H119 H -14.46000 8.77200 0.04600 1.000 H120 H -14.99100 3.09200 -3.09200 1.000 H121 H -14.55900 7.47900 -5.07000 1.000 H122 H -14.40800 9.05400 -4.50500 1.000 H123 H 15.72500 2.36700 2.11500 1.000 H124 H 16.23600 8.74500 3.03800 1.000 H125 H 16.62400 9.78400 0.98000 1.000 H126 H 16.73000 8.87000 -0.42600 1.000 H127 H 15.74000 4.29900 -1.13700 1.000 H128 H 18.25200 3.04100 0.10200 1.000 H129 H 19.22200 4.50400 -1.51800 1.000 H130 H 18.40400 1.57400 -1.72700 1.000 H131 H 18.51600 3.36800 -3.33100 1.000 H132 H 15.60500 1.81800 -2.51900 1.000 H133 H 16.94600 -0.29200 -2.18700 1.000 H134 H 16.93700 0.02400 -0.43500 1.000 H135 H 15.03800 -2.66300 -3.06700 1.000 H136 H 12.03200 -2.48600 1.75000 1.000 H137 H 10.54900 -5.47700 -0.18400 1.000 H138 H 9.31700 -2.11100 0.40700 1.000 H139 H 8.62000 -2.43900 2.74600 1.000 H140 H 7.31400 -1.65100 1.82800 1.000 H141 H 7.21100 -3.38600 2.21100 1.000 H142 H 9.62600 -4.97700 -2.45100 1.000 H143 H 8.55700 -6.62400 -1.08600 1.000 H144 H 9.00200 -2.62500 -2.06200 1.000 H145 H 7.73300 -3.85100 -3.67600 1.000 H146 H 6.84500 -3.78400 -0.23500 1.000 H147 H 6.91000 -1.19200 0.17900 1.000 H148 H 5.42600 -2.93100 -1.56000 1.000 H149 H 5.95600 -1.06200 -3.10100 1.000 H150 H 4.23400 -1.05000 -2.65100 1.000 H151 H 5.35900 0.10200 -1.89400 1.000