# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J3W' 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 -6.39800 0.81600 2.33800 1.000 C1 C -5.13800 0.27000 2.18300 1.000 C2 C -4.13100 1.01200 1.59500 1.000 C3 C -2.76600 0.40300 1.39200 1.000 C4 C -4.37900 2.30600 1.17700 1.000 C5 C -5.63900 2.85200 1.33200 1.000 C6 C -6.65100 2.10500 1.90700 1.000 C7 C -8.03000 2.69300 2.05800 1.000 C8 C -9.05900 1.59700 1.94600 1.000 C9 C -9.21700 0.95900 0.81300 1.000 C10 C -8.37200 1.31800 -0.38100 1.000 N11 N -7.76000 0.08500 -0.92300 1.000 C12 C -6.54100 0.23500 -1.51400 1.000 O13 O -6.02400 1.33000 -1.58500 1.000 C14 C -5.84500 -0.97700 -2.07800 1.000 C15 C -6.46500 -2.24700 -1.49200 1.000 C16 C -6.57700 -2.10600 0.02700 1.000 C17 C -7.85700 -2.45700 -2.08900 1.000 N18 N -4.40800 -0.90200 -1.70500 1.000 C19 C -4.18700 -0.51800 -0.41000 1.000 O20 O -5.11800 -0.28500 0.33100 1.000 C21 C -2.76800 -0.39100 0.08000 1.000 O22 O -2.21900 -1.69000 0.30600 1.000 C23 C -1.92800 0.34600 -0.96500 1.000 C24 C -0.47400 0.41300 -0.49600 1.000 C25 C 0.34800 1.22800 -1.49600 1.000 N26 N 1.76300 1.20600 -1.10100 1.000 N27 N 2.26900 -0.06100 -1.16300 1.000 C28 C 2.69100 -0.67400 -0.04000 1.000 O29 O 2.56500 -0.12500 1.03400 1.000 C30 C 3.32000 -2.04100 -0.11900 1.000 C31 C 2.23700 -3.08500 -0.39900 1.000 C32 C 1.61500 -2.81800 -1.77100 1.000 C33 C 2.86000 -4.48300 -0.38500 1.000 C34 C 1.15400 -2.99900 0.67800 1.000 N35 N 3.97800 -2.35000 1.15300 1.000 C36 C 4.99900 -3.22900 1.18800 1.000 O37 O 5.37300 -3.76600 0.16400 1.000 O38 O 5.60300 -3.51300 2.35700 1.000 C39 C 6.69500 -4.46900 2.31900 1.000 C40 C 2.55400 2.13100 -1.92500 1.000 C41 C 3.97000 2.17300 -1.41200 1.000 C42 C 4.91000 1.28800 -1.91100 1.000 C43 C 6.20900 1.32200 -1.44700 1.000 C44 C 4.32700 3.10000 -0.44900 1.000 C45 C 5.62200 3.14400 0.02400 1.000 C46 C 6.57300 2.25100 -0.47100 1.000 C47 C 9.76300 2.99000 1.27600 1.000 C48 C 8.42700 3.14300 0.96900 1.000 C49 C 7.96300 2.29200 0.03200 1.000 S50 S 9.26700 1.23800 -0.49900 1.000 C51 C 10.39400 2.02800 0.59600 1.000 H52 H -7.18700 0.23400 2.79200 1.000 H53 H -4.94000 -0.73700 2.52100 1.000 H54 H -2.01800 1.19400 1.33900 1.000 H55 H -2.53700 -0.26500 2.22200 1.000 H56 H -3.58900 2.88900 0.72900 1.000 H57 H -5.83400 3.86200 1.00400 1.000 H58 H -8.11600 3.17300 3.03300 1.000 H59 H -8.19800 3.43100 1.27400 1.000 H60 H -9.66500 1.33800 2.80200 1.000 H61 H -9.95500 0.17400 0.73600 1.000 H62 H -8.99700 1.78100 -1.14500 1.000 H63 H -7.58700 2.01200 -0.07800 1.000 H64 H -8.20000 -0.77800 -0.86000 1.000 H65 H -5.94400 -0.98600 -3.16300 1.000 H66 H -5.83400 -3.10300 -1.73100 1.000 H67 H -7.02100 -1.14000 0.27100 1.000 H68 H -7.20700 -2.90400 0.42100 1.000 H69 H -5.58500 -2.17200 0.47300 1.000 H70 H -8.44300 -3.09700 -1.43000 1.000 H71 H -8.35600 -1.49400 -2.19700 1.000 H72 H -7.76600 -2.93000 -3.06700 1.000 H73 H -3.69100 -1.10800 -2.32500 1.000 H74 H -2.70500 -2.21500 0.95700 1.000 H75 H -1.97900 -0.18800 -1.91400 1.000 H76 H -2.31500 1.35700 -1.09600 1.000 H77 H -0.43000 0.89000 0.48400 1.000 H78 H -0.06700 -0.59500 -0.42700 1.000 H79 H 0.24200 0.79600 -2.49100 1.000 H80 H -0.01000 2.25800 -1.50800 1.000 H81 H 2.32500 -0.51900 -2.01600 1.000 H82 H 4.05600 -2.05700 -0.92200 1.000 H83 H 1.14700 -1.83400 -1.77300 1.000 H84 H 2.39100 -2.85300 -2.53500 1.000 H85 H 0.86300 -3.57800 -1.98300 1.000 H86 H 2.08900 -5.22600 -0.58500 1.000 H87 H 3.63200 -4.54400 -1.15200 1.000 H88 H 3.30300 -4.67300 0.59300 1.000 H89 H 0.76700 -1.98000 0.72300 1.000 H90 H 0.34300 -3.68400 0.43300 1.000 H91 H 1.57900 -3.26900 1.64400 1.000 H92 H 3.67900 -1.92100 1.97100 1.000 H93 H 7.09300 -4.60700 3.32500 1.000 H94 H 6.33000 -5.42300 1.93900 1.000 H95 H 7.48300 -4.09500 1.66500 1.000 H96 H 2.55200 1.78800 -2.95900 1.000 H97 H 2.11800 3.12800 -1.87200 1.000 H98 H 4.62600 0.57000 -2.66600 1.000 H99 H 6.94100 0.63100 -1.83700 1.000 H100 H 3.59000 3.79000 -0.06700 1.000 H101 H 5.89900 3.86800 0.77700 1.000 H102 H 10.26300 3.60500 2.01000 1.000 H103 H 7.80100 3.88500 1.44300 1.000 H104 H 11.43700 1.77100 0.70600 1.000