# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J3I' 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 6.57500 -1.47200 -0.34100 1.000 C1 C 5.17400 -1.70600 0.23300 1.000 C2 C 4.20400 -0.68700 -0.37000 1.000 C3 C 2.79600 -0.94000 0.17500 1.000 C4 C 0.53900 -0.08900 -0.16900 1.000 C5 C -0.43700 0.83300 -0.85400 1.000 C6 C -2.27900 1.83700 0.29600 1.000 C7 C -2.47900 -0.55900 -0.42900 1.000 C8 C -3.86800 -0.65900 0.14800 1.000 C9 C -4.87000 -0.03200 -0.82300 1.000 C10 C -6.23900 -0.02200 -0.19400 1.000 C11 C -7.90100 1.07300 1.13800 1.000 C12 C -7.08800 -1.09900 -0.36800 1.000 N13 N 9.02600 -0.75100 0.84100 1.000 C14 C 8.13200 0.24300 0.52100 1.000 O15 O 0.14800 -0.87000 0.67200 1.000 C16 C -6.64500 1.06300 0.56100 1.000 C17 C -8.75200 -0.00200 0.96000 1.000 C18 C -8.34400 -1.08900 0.20900 1.000 C19 C 4.64900 0.72800 0.00500 1.000 C20 C 6.04400 0.98900 -0.57100 1.000 C21 C -0.07700 2.30200 -0.54600 1.000 C22 C -1.46700 2.97100 -0.37700 1.000 N23 N 8.40300 1.48300 0.81700 1.000 N24 N 6.95200 -0.07000 -0.11200 1.000 N25 N 1.84700 -0.04400 -0.49100 1.000 N26 N -1.79300 0.59800 -0.33700 1.000 N27 N -4.20900 -2.07200 0.36000 1.000 O28 O -1.97900 -1.51900 -0.97500 1.000 H29 H 7.28800 -2.12800 0.15800 1.000 H30 H 6.57200 -1.68100 -1.41000 1.000 H31 H 4.84300 -2.71400 -0.01500 1.000 H32 H 5.20000 -1.58600 1.31600 1.000 H33 H 4.19700 -0.79000 -1.45500 1.000 H34 H 2.51400 -1.97500 -0.01500 1.000 H35 H 2.78300 -0.75100 1.24800 1.000 H36 H -0.41500 0.66200 -1.93000 1.000 H37 H -2.08500 1.81600 1.36900 1.000 H38 H -3.34400 1.96900 0.10700 1.000 H39 H -3.90500 -0.13000 1.10000 1.000 H40 H -4.56600 0.99000 -1.04900 1.000 H41 H -4.89700 -0.61600 -1.74300 1.000 H42 H -8.21700 1.92000 1.72800 1.000 H43 H -6.77000 -1.94800 -0.95400 1.000 H44 H 8.79400 -1.68000 0.68600 1.000 H45 H 9.88900 -0.52300 1.22100 1.000 H46 H -5.98000 1.90300 0.70100 1.000 H47 H -9.73300 0.00500 1.41100 1.000 H48 H -9.00800 -1.93000 0.07300 1.000 H49 H 3.94500 1.45200 -0.40500 1.000 H50 H 4.68000 0.82500 1.09000 1.000 H51 H 5.99700 0.98300 -1.66000 1.000 H52 H 6.40600 1.95800 -0.22700 1.000 H53 H 0.50000 2.37200 0.37700 1.000 H54 H 0.46800 2.74800 -1.37800 1.000 H55 H -1.89300 3.23600 -1.34400 1.000 H56 H -1.40300 3.84500 0.27300 1.000 H57 H 7.74100 2.17500 0.66200 1.000 H58 H 2.16000 0.58100 -1.16300 1.000 H59 H -4.18200 -2.58500 -0.50800 1.000 H60 H -3.60100 -2.49200 1.04700 1.000