# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '96S' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl0 Cl -2.09100 -0.62200 -2.65600 1.000 O1 O 0.08100 3.27500 1.73900 1.000 C2 C -0.55400 2.77200 0.83000 1.000 N3 N -1.81200 2.29600 0.91300 1.000 C4 C -2.65500 2.29400 2.11100 1.000 C5 C -3.46200 3.59200 2.16900 1.000 N6 N -0.12300 2.59800 -0.43500 1.000 C7 C 1.19100 2.98200 -0.95700 1.000 C8 C 2.15400 1.83600 -0.78600 1.000 N9 N 2.43700 0.90900 -1.73800 1.000 C10 C 3.35900 0.03500 -1.19700 1.000 C11 C 4.01900 -1.09400 -1.66600 1.000 C12 C 4.90200 -1.73500 -0.81600 1.000 C13 C 5.10000 -1.23800 0.46500 1.000 Cl14 Cl 6.20800 -2.04700 1.52800 1.000 N15 N 4.46500 -0.16700 0.89000 1.000 C16 C 3.60500 0.48700 0.11100 1.000 N17 N 2.83900 1.59200 0.29400 1.000 C18 C -1.14100 1.99300 -1.15600 1.000 C19 C -2.17000 1.80900 -0.33600 1.000 C20 C -3.49300 1.18500 -0.69800 1.000 C21 C -3.46900 -0.28200 -0.35000 1.000 C22 C -2.84500 -1.18200 -1.19600 1.000 C23 C -2.82200 -2.52700 -0.87800 1.000 C24 C -3.42400 -2.97400 0.28900 1.000 O25 O -3.40300 -4.29600 0.60300 1.000 C26 C -4.04300 -4.68300 1.82000 1.000 C27 C -4.04900 -2.06800 1.13500 1.000 C28 C -4.06500 -0.72400 0.81600 1.000 H29 H -3.33600 1.44400 2.07500 1.000 H30 H -2.02500 2.21800 2.99800 1.000 H31 H -2.78100 4.44300 2.20500 1.000 H32 H -4.09100 3.66900 1.28300 1.000 H33 H -4.08900 3.59100 3.06100 1.000 H34 H 1.10300 3.22800 -2.01600 1.000 H35 H 1.55900 3.85100 -0.41100 1.000 H36 H 2.06200 0.86800 -2.63200 1.000 H37 H 3.84700 -1.46100 -2.66700 1.000 H38 H 5.43300 -2.61600 -1.14600 1.000 H39 H -1.10600 1.72200 -2.20100 1.000 H40 H -4.29100 1.67700 -0.14200 1.000 H41 H -3.66900 1.30100 -1.76700 1.000 H42 H -2.33600 -3.23000 -1.53800 1.000 H43 H -3.56800 -4.17500 2.65900 1.000 H44 H -5.09700 -4.40900 1.78000 1.000 H45 H -3.95300 -5.76200 1.95100 1.000 H46 H -4.51800 -2.41400 2.04400 1.000 H47 H -4.54700 -0.01900 1.47700 1.000