# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J76' 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 -6.44800 -9.28700 1.32600 1.000 C1 C -6.14200 -8.22900 0.26400 1.000 C2 C -5.51900 -7.00100 0.93200 1.000 C3 C -5.21300 -5.94300 -0.13000 1.000 C4 C -4.59000 -4.71500 0.53700 1.000 C5 C -4.28500 -3.65700 -0.52400 1.000 C6 C -3.66100 -2.43000 0.14300 1.000 C7 C -3.36000 -1.38800 -0.90200 1.000 O8 O -3.61900 -1.60500 -2.06700 1.000 N9 N -2.80300 -0.21400 -0.54400 1.000 C10 C -2.51100 0.80000 -1.56000 1.000 C11 C -3.76300 1.64000 -1.81800 1.000 O12 O -4.10400 2.36300 -0.63300 1.000 C13 C -5.26600 3.18400 -0.76600 1.000 O14 O -6.42600 2.35500 -0.86700 1.000 C15 C -6.62300 1.48900 0.25200 1.000 C16 C -7.87100 0.63500 0.02200 1.000 O17 O -7.65600 -0.23200 -1.09400 1.000 C18 C -6.80500 2.32800 1.51900 1.000 O19 O -7.97400 3.14000 1.39000 1.000 C20 C -5.57800 3.22500 1.70900 1.000 O21 O -5.77200 4.06500 2.84900 1.000 C22 C -5.39300 4.09100 0.46000 1.000 O23 O -4.20900 4.88000 0.59600 1.000 C24 C -1.38100 1.70600 -1.06700 1.000 O25 O -1.18200 2.77000 -2.00000 1.000 C26 C -0.09300 0.89100 -0.94000 1.000 O27 O -0.29200 -0.17300 -0.00600 1.000 C28 C 1.03700 1.79700 -0.44600 1.000 C29 C 2.35200 1.01400 -0.43800 1.000 C30 C 3.48200 1.92000 0.05600 1.000 C31 C 4.77700 1.15000 0.06400 1.000 O32 O 4.79400 -0.01000 -0.29000 1.000 N33 N 5.91500 1.74900 0.46500 1.000 C34 C 7.09800 1.00800 0.56600 1.000 C35 C 7.35900 -0.01300 -0.33900 1.000 C36 C 8.52800 -0.74200 -0.23700 1.000 C37 C 8.01600 1.29600 1.56700 1.000 C38 C 9.18300 0.56300 1.66400 1.000 C39 C 9.43700 -0.45600 0.76500 1.000 C40 C 10.71100 -1.25400 0.87300 1.000 C41 C 11.80500 -0.58300 0.04000 1.000 C42 C 13.09900 -1.39300 0.15000 1.000 C43 C 14.19300 -0.72300 -0.68300 1.000 C44 C 15.48600 -1.53200 -0.57300 1.000 H45 H -7.14500 -8.87700 2.05700 1.000 H46 H -6.89200 -10.16100 0.85000 1.000 H47 H -5.52400 -9.57600 1.82700 1.000 H48 H -5.44500 -8.63800 -0.46700 1.000 H49 H -7.06600 -7.93900 -0.23700 1.000 H50 H -6.21600 -6.59200 1.66300 1.000 H51 H -4.59500 -7.29000 1.43300 1.000 H52 H -4.51600 -6.35200 -0.86100 1.000 H53 H -6.13700 -5.65400 -0.63200 1.000 H54 H -5.28700 -4.30600 1.26800 1.000 H55 H -3.66600 -5.00500 1.03900 1.000 H56 H -3.58700 -4.06700 -1.25500 1.000 H57 H -5.20800 -3.36800 -1.02600 1.000 H58 H -4.35800 -2.02000 0.87400 1.000 H59 H -2.73700 -2.71900 0.64500 1.000 H60 H -2.59600 -0.04000 0.38800 1.000 H61 H -2.20600 0.30900 -2.48500 1.000 H62 H -3.56900 2.34200 -2.62800 1.000 H63 H -4.59000 0.98500 -2.09400 1.000 H64 H -5.17700 3.79600 -1.66400 1.000 H65 H -5.75500 0.84000 0.36700 1.000 H66 H -8.07200 0.03800 0.91200 1.000 H67 H -8.72300 1.28300 -0.18100 1.000 H68 H -8.40800 -0.80500 -1.29800 1.000 H69 H -6.91300 1.66900 2.38100 1.000 H70 H -8.15100 3.70000 2.15900 1.000 H71 H -4.69400 2.60500 1.85900 1.000 H72 H -5.03100 4.66000 3.02900 1.000 H73 H -6.25600 4.74600 0.34000 1.000 H74 H -4.02800 5.45000 -0.16300 1.000 H75 H -1.64600 2.12100 -0.09400 1.000 H76 H -1.01700 2.47300 -2.90600 1.000 H77 H 0.17300 0.47600 -1.91200 1.000 H78 H -0.53100 0.12300 0.88200 1.000 H79 H 1.13000 2.65600 -1.11100 1.000 H80 H 0.81300 2.14100 0.56300 1.000 H81 H 2.25900 0.15500 0.22700 1.000 H82 H 2.57700 0.67000 -1.44700 1.000 H83 H 3.57500 2.78000 -0.60900 1.000 H84 H 3.25700 2.26400 1.06500 1.000 H85 H 5.91500 2.69400 0.68300 1.000 H86 H 6.64900 -0.23600 -1.12100 1.000 H87 H 8.73100 -1.53600 -0.94000 1.000 H88 H 7.81800 2.09200 2.26900 1.000 H89 H 9.89700 0.78700 2.44200 1.000 H90 H 11.02500 -1.29800 1.91600 1.000 H91 H 10.54000 -2.26400 0.50200 1.000 H92 H 11.49200 -0.53900 -1.00300 1.000 H93 H 11.97600 0.42700 0.41100 1.000 H94 H 13.41200 -1.43700 1.19300 1.000 H95 H 12.92700 -2.40400 -0.22100 1.000 H96 H 13.87900 -0.67800 -1.72700 1.000 H97 H 14.36400 0.28800 -0.31300 1.000 H98 H 15.80000 -1.57600 0.47000 1.000 H99 H 15.31500 -2.54300 -0.94400 1.000 H100 H 16.26500 -1.05500 -1.16700 1.000