# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '94J' 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 -4.65200 -0.82200 -1.00100 1.000 C1 C 4.92000 1.32300 -0.26500 1.000 C2 C -7.66900 -0.56700 0.22400 1.000 C3 C 8.00700 0.26300 -0.15800 1.000 C4 C 7.71200 -0.57300 0.90200 1.000 C5 C -8.46200 0.56400 0.18500 1.000 C6 C -8.84000 1.18500 1.36200 1.000 C7 C 8.14400 -1.88700 0.88800 1.000 C8 C 8.73400 -0.21400 -1.23300 1.000 C9 C -7.25700 -1.08100 1.44000 1.000 C10 C -7.63500 -0.46100 2.61600 1.000 C11 C 9.16600 -1.52700 -1.24800 1.000 C12 C 2.57900 0.65200 -0.20400 1.000 C13 C -2.28400 -0.43800 -0.57700 1.000 C14 C -8.42400 0.67300 2.57800 1.000 C15 C 8.87200 -2.36400 -0.18800 1.000 C16 C 1.32100 0.82900 -1.05700 1.000 C17 C -1.11100 0.28400 -1.24300 1.000 C18 C 0.14700 0.10700 -0.39100 1.000 N19 N -3.48800 -0.26900 -1.39400 1.000 N20 N 3.70200 1.34300 -0.84100 1.000 N21 N 5.95400 1.95900 -0.85200 1.000 N22 N -5.75900 -0.67100 -1.75500 1.000 O23 O 7.25400 2.28000 1.22100 1.000 O24 O 8.31600 2.65300 -1.01100 1.000 O25 O -6.89300 -2.70700 -0.94000 1.000 O26 O -4.70300 -1.46200 0.03200 1.000 O27 O 5.08700 0.73200 0.78400 1.000 O28 O -8.15600 -0.99300 -2.25000 1.000 S29 S -7.18800 -1.35700 -1.27500 1.000 S30 S 7.45000 1.93400 -0.14400 1.000 Cl31 Cl -9.83600 2.60600 1.31400 1.000 Cl32 Cl 7.77400 -2.93800 2.22000 1.000 H33 H 7.14400 -0.20000 1.74200 1.000 H34 H -8.78700 0.96400 -0.76400 1.000 H35 H 8.96400 0.43900 -2.06200 1.000 H36 H -6.64100 -1.96700 1.47000 1.000 H37 H -7.31300 -0.86300 3.56600 1.000 H38 H 9.73400 -1.89900 -2.08800 1.000 H39 H 2.40800 1.07300 0.78700 1.000 H40 H 2.80900 -0.41000 -0.11200 1.000 H41 H -2.05300 -1.49900 -0.48600 1.000 H42 H -2.45400 -0.01700 0.41300 1.000 H43 H -8.71800 1.15800 3.49800 1.000 H44 H 9.21000 -3.39000 -0.19900 1.000 H45 H 1.09000 1.89000 -1.14800 1.000 H46 H 1.49100 0.40700 -2.04700 1.000 H47 H -0.94000 -0.13800 -2.23400 1.000 H48 H -1.34200 1.34500 -1.33500 1.000 H49 H 0.37800 -0.95400 -0.29900 1.000 H50 H -0.02300 0.52800 0.60000 1.000 H51 H -3.44800 0.24200 -2.21800 1.000 H52 H 3.56900 1.81500 -1.67900 1.000 H53 H 5.82100 2.43100 -1.68900 1.000 H54 H -5.71900 -0.16100 -2.57900 1.000