# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '03B' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N0 N -10.46800 -1.25700 -0.29500 1.000 N1 N 1.26000 -1.57300 -0.00600 1.000 N2 N 3.93100 -1.42300 -0.98000 1.000 N3 N 10.09900 0.65300 0.89100 1.000 N4 N -4.84700 -0.83400 -2.37200 1.000 S5 S -4.46700 -4.47500 1.32500 1.000 N6 N -6.65600 0.62500 -0.75400 1.000 N7 N -3.15400 -4.10200 2.26300 1.000 S8 S -6.04500 3.49900 0.09100 1.000 C9 C 12.20700 -0.52400 0.10900 1.000 C10 C -10.50400 -2.71000 -0.08600 1.000 C11 C -11.54500 -0.59100 0.45000 1.000 C12 C 10.70200 1.26200 2.07900 1.000 O13 O 10.04500 -2.60600 -2.02100 1.000 O14 O -3.70100 -0.98800 -2.75600 1.000 O15 O -3.96800 -5.18400 0.20000 1.000 O16 O -5.45000 -5.00300 2.20400 1.000 O17 O 10.60700 -0.86200 -3.27600 1.000 O18 O -5.66100 -0.28100 -3.09000 1.000 Cl19 Cl 4.65800 4.01000 3.42300 1.000 C20 C -6.40100 7.85000 -1.11600 1.000 C21 C -7.46200 6.98800 -1.32200 1.000 C22 C -5.22900 7.38600 -0.54500 1.000 C23 C 6.05000 0.35000 -3.40900 1.000 C24 C 6.67900 2.21500 3.28300 1.000 C25 C 5.99600 3.21500 1.20900 1.000 C26 C -1.45200 -2.39000 2.34000 1.000 C27 C -1.53500 -3.91300 0.48000 1.000 C28 C -7.35800 5.66100 -0.95400 1.000 C29 C -5.11600 6.06000 -0.17900 1.000 C30 C 7.22800 0.47100 -2.69900 1.000 C31 C 7.63200 1.47100 2.61900 1.000 C32 C 6.94200 2.47400 0.53200 1.000 C33 C 4.95700 -0.27500 -2.83900 1.000 C34 C -0.35800 -1.76300 1.77700 1.000 C35 C -0.44100 -3.28600 -0.08200 1.000 C36 C -6.50800 -1.03100 0.99600 1.000 C37 C -5.99800 -2.22100 1.47700 1.000 C38 C 6.21700 -0.67500 -0.83100 1.000 C39 C -4.74000 -2.50400 -0.54300 1.000 C40 C -9.07100 0.75200 -0.39100 1.000 C41 C -9.15600 -0.70400 0.06900 1.000 C42 C 1.63000 -2.20300 -1.28100 1.000 C43 C 2.39800 -1.56500 0.92300 1.000 C44 C 2.79200 -1.43200 -1.91000 1.000 C45 C 3.56100 -0.79300 0.29500 1.000 C46 C -7.66500 2.81700 -0.35900 1.000 C47 C 10.18000 -1.40200 -2.11700 1.000 C48 C 5.86000 3.08300 2.58000 1.000 C49 C -2.04400 -3.46600 1.69300 1.000 C50 C -6.18500 5.19300 -0.37500 1.000 C51 C 10.75300 -0.13700 0.01900 1.000 C52 C 7.77000 1.59600 1.23500 1.000 C53 C 7.31900 -0.04100 -1.40400 1.000 C54 C 0.15100 -2.20900 0.56500 1.000 C55 C 5.03700 -0.78800 -1.55000 1.000 C56 C -6.13700 -0.57600 -0.26200 1.000 C57 C -5.11500 -2.95700 0.70800 1.000 C58 C -5.25000 -1.31800 -1.03200 1.000 C59 C 9.87900 -0.53500 -0.96800 1.000 C60 C 8.58300 0.08300 -0.64300 1.000 C61 C 8.78900 0.80300 0.51700 1.000 C62 C -7.70500 1.32800 -0.01200 1.000 H63 H 12.30300 -1.44200 0.68800 1.000 H64 H 12.60300 -0.68300 -0.89400 1.000 H65 H 12.76500 0.27400 0.59800 1.000 H66 H -10.31100 -2.93100 0.96400 1.000 H67 H -11.48600 -3.09300 -0.36300 1.000 H68 H -9.74100 -3.18500 -0.70300 1.000 H69 H -11.53900 0.47500 0.22200 1.000 H70 H -12.50500 -1.01900 0.16100 1.000 H71 H -11.39000 -0.73500 1.51900 1.000 H72 H 10.59800 0.58500 2.92700 1.000 H73 H 11.75900 1.45200 1.89300 1.000 H74 H 10.19700 2.20300 2.30100 1.000 H75 H 10.79200 -1.47200 -4.00200 1.000 H76 H -6.48500 8.88700 -1.40500 1.000 H77 H -8.37400 7.35300 -1.77200 1.000 H78 H -4.40300 8.06200 -0.38500 1.000 H79 H 5.35500 3.89400 0.66600 1.000 H80 H -1.84500 -2.04500 3.28500 1.000 H81 H -1.99600 -4.75000 -0.02300 1.000 H82 H -8.18800 4.98900 -1.11500 1.000 H83 H -4.20100 5.69800 0.26600 1.000 H84 H 8.08000 0.96200 -3.14600 1.000 H85 H 8.27000 0.79400 3.16800 1.000 H86 H 4.03700 -0.36400 -3.39800 1.000 H87 H 0.10300 -0.92500 2.28000 1.000 H88 H -0.04600 -3.63300 -1.02600 1.000 H89 H -7.19800 -0.45600 1.59700 1.000 H90 H -6.29000 -2.57800 2.45400 1.000 H91 H -4.04600 -3.07900 -1.13900 1.000 H92 H -9.19700 0.80000 -1.47200 1.000 H93 H -9.85700 1.33300 0.09300 1.000 H94 H -9.03000 -0.75200 1.15100 1.000 H95 H -8.37100 -1.28500 -0.41400 1.000 H96 H 1.93200 -3.23500 -1.10300 1.000 H97 H 0.77400 -2.18600 -1.95700 1.000 H98 H 2.10300 -1.08200 1.85500 1.000 H99 H 2.70900 -2.58900 1.12700 1.000 H100 H 2.48100 -0.40700 -2.11300 1.000 H101 H 3.08700 -1.91400 -2.84200 1.000 H102 H 4.41600 -0.81000 0.97000 1.000 H103 H 3.25800 0.23900 0.11600 1.000 H104 H -8.44500 3.34000 0.19300 1.000 H105 H -7.82800 2.94500 -1.42900 1.000 H106 H -7.54100 1.19900 1.05800 1.000 H107 H -3.15300 -4.32300 3.20700 1.000 H108 H -6.32100 0.99300 -1.58700 1.000 H109 H 5.98200 0.74700 -4.41100 1.000 H110 H 6.56700 2.11600 4.35300 1.000 H111 H 7.04100 2.57100 -0.53900 1.000 H112 H 6.28300 -1.07700 0.16900 1.000