# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J1B' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C0 C 3.56000 0.22100 -1.01600 1.000 N1 N 6.95500 0.49200 0.14000 1.000 O2 O 4.58000 0.24800 -0.00500 1.000 S3 S 1.77400 -0.94200 0.69800 1.000 C4 C 4.27100 0.20100 -2.38400 1.000 N5 N 8.31800 -0.63100 1.42300 1.000 O6 O 3.88600 1.33400 -3.16400 1.000 C7 C 5.77600 0.27300 -2.03000 1.000 N8 N 11.19200 0.28200 2.02000 1.000 O9 O 6.46900 1.14500 -2.92500 1.000 C10 C 5.74500 0.86300 -0.59700 1.000 N11 N 10.64000 2.10000 0.62200 1.000 C12 C 7.11900 -0.61600 0.91700 1.000 N13 N 8.56900 2.32200 -0.38000 1.000 O14 O -5.84500 2.32700 1.92200 1.000 C15 C 8.99900 0.46100 1.00000 1.000 N16 N -1.70500 -3.85600 0.89100 1.000 C17 C 10.29500 0.96100 1.21400 1.000 C18 C 9.79300 2.75100 -0.15400 1.000 N19 N -9.41600 2.29800 0.20900 1.000 C20 C 8.13400 1.19400 0.17100 1.000 N21 N -9.90200 4.34200 1.18600 1.000 C22 C 2.70300 -1.03700 -0.85700 1.000 N23 N -7.81700 3.32400 1.57700 1.000 C24 C 0.83500 -2.49500 0.70700 1.000 N25 N -6.48900 0.19500 0.30800 1.000 C26 C 0.08100 -2.62900 2.03300 1.000 N27 N -8.99200 0.19700 -0.80200 1.000 C28 C -0.75700 -3.90900 2.01000 1.000 C29 C -1.00300 -3.77500 -0.39700 1.000 C30 C -0.17200 -2.49000 -0.44600 1.000 C31 C -2.64400 -2.73800 1.04900 1.000 C32 C -5.78900 -1.82400 -0.81400 1.000 C33 C -9.03900 3.30000 0.98000 1.000 C34 C -6.94000 2.31400 1.38500 1.000 C35 C -6.73100 -0.66300 -0.62000 1.000 C36 C -7.93400 -0.53300 -1.51800 1.000 C37 C -8.44100 -1.92500 -1.89900 1.000 C38 C -7.54800 0.23600 -2.78300 1.000 C39 C -8.60500 1.26800 -0.01800 1.000 C40 C -7.32300 1.24600 0.55000 1.000 C41 C -3.76100 -2.85900 0.01100 1.000 N42 N -4.70100 -1.74000 0.16900 1.000 H43 H 2.93500 1.11000 -0.93700 1.000 H44 H 4.04600 -0.72300 -2.91700 1.000 H45 H 4.30400 1.37200 -4.03500 1.000 H46 H 6.22400 -0.72000 -2.03200 1.000 H47 H 12.08400 0.63700 2.15900 1.000 H48 H 10.92900 -0.54800 2.44600 1.000 H49 H 6.43900 0.86400 -3.85000 1.000 H50 H 5.63300 1.94700 -0.62800 1.000 H51 H 6.36500 -1.36900 1.08900 1.000 H52 H 10.11400 3.67300 -0.61500 1.000 H53 H -10.77700 4.33800 0.76700 1.000 H54 H -9.63900 5.08600 1.75100 1.000 H55 H 2.00700 -1.11000 -1.69300 1.000 H56 H 3.34700 -1.91600 -0.84300 1.000 H57 H -7.57300 4.07300 2.14400 1.000 H58 H 1.52000 -3.33500 0.59000 1.000 H59 H 0.79500 -2.67600 2.85500 1.000 H60 H -0.57400 -1.76800 2.16800 1.000 H61 H -9.92400 -0.06300 -0.87600 1.000 H62 H -1.30600 -4.00100 2.94700 1.000 H63 H -0.10000 -4.77100 1.88900 1.000 H64 H -0.34500 -4.63700 -0.50600 1.000 H65 H -1.73100 -3.76800 -1.20800 1.000 H66 H -0.83100 -1.62700 -0.35000 1.000 H67 H 0.36100 -2.43800 -1.39500 1.000 H68 H -3.07500 -2.76400 2.05000 1.000 H69 H -2.11500 -1.79600 0.90600 1.000 H70 H -6.33200 -2.75900 -0.67600 1.000 H71 H -5.37300 -1.79100 -1.82000 1.000 H72 H -9.31600 -1.83000 -2.54300 1.000 H73 H -7.65700 -2.46500 -2.43000 1.000 H74 H -8.71200 -2.47300 -0.99600 1.000 H75 H -7.18400 1.22700 -2.50900 1.000 H76 H -6.76400 -0.30500 -3.31300 1.000 H77 H -8.42100 0.33600 -3.42800 1.000 H78 H -3.33100 -2.83200 -0.99000 1.000 H79 H -4.29000 -3.80100 0.15400 1.000 H80 H -4.22200 -0.85400 0.10500 1.000