# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '91K' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O0 O 9.51400 -1.05600 -0.65600 1.000 C1 C 9.45900 -1.88800 0.21800 1.000 O2 O 10.58900 -2.42400 0.70500 1.000 C3 C 8.12300 -2.32000 0.76500 1.000 C4 C 7.00800 -1.55800 0.04700 1.000 C5 C 6.96200 -0.07900 0.50500 1.000 C6 C 5.61100 -2.06500 0.49400 1.000 C7 C 4.70600 -0.83700 0.26000 1.000 N8 N 5.57400 0.35000 0.25900 1.000 C9 C 5.16600 1.62000 0.06600 1.000 O10 O 5.95700 2.53600 0.17900 1.000 C11 C 3.75700 1.90000 -0.28500 1.000 C12 C 2.81300 0.87400 -0.25900 1.000 C13 C 3.36600 3.19300 -0.63600 1.000 C14 C 2.05000 3.45200 -0.96100 1.000 C15 C 1.11500 2.43400 -0.94100 1.000 C16 C 1.49300 1.14400 -0.58800 1.000 N17 N 0.54300 0.11900 -0.56400 1.000 C18 C -0.78900 0.41700 -0.36500 1.000 S19 S -2.06400 -0.71700 -0.44600 1.000 N20 N -1.25000 1.60200 -0.08300 1.000 C21 C -2.54300 1.72000 0.07700 1.000 C22 C -3.23200 0.54900 -0.07800 1.000 C23 C -4.67900 0.37900 0.04200 1.000 O24 O -5.38500 1.33600 0.30300 1.000 N25 N -5.23200 -0.83700 -0.13700 1.000 C26 C -6.62300 -0.98000 -0.13700 1.000 C27 C -7.38100 -0.42600 0.88900 1.000 Cl28 Cl -6.60100 0.44600 2.17100 1.000 C29 C -8.75500 -0.56900 0.88500 1.000 C30 C -9.37700 -1.26400 -0.13700 1.000 C31 C -8.62600 -1.81600 -1.15800 1.000 C32 C -7.25200 -1.67100 -1.16400 1.000 C33 C -6.43500 -2.26900 -2.28100 1.000 H34 H 11.42200 -2.11200 0.32600 1.000 H35 H 7.99400 -3.39000 0.60400 1.000 H36 H 8.08100 -2.10600 1.83200 1.000 H37 H 7.12200 -1.62900 -1.03500 1.000 H38 H 7.20100 -0.00200 1.56600 1.000 H39 H 7.65500 0.52200 -0.08400 1.000 H40 H 5.28900 -2.90400 -0.12400 1.000 H41 H 5.62000 -2.34200 1.54800 1.000 H42 H 4.20000 -0.92700 -0.70100 1.000 H43 H 3.97100 -0.76000 1.06100 1.000 H44 H 3.10900 -0.12800 0.01600 1.000 H45 H 4.09300 3.99200 -0.65300 1.000 H46 H 1.75000 4.45300 -1.23300 1.000 H47 H 0.08700 2.64200 -1.19600 1.000 H48 H 0.82000 -0.80300 -0.68700 1.000 H49 H -3.02300 2.65900 0.31200 1.000 H50 H -4.66400 -1.61300 -0.26500 1.000 H51 H -9.34400 -0.13900 1.68100 1.000 H52 H -10.45100 -1.37400 -0.13800 1.000 H53 H -9.11400 -2.35800 -1.95400 1.000 H54 H -6.14800 -3.28700 -2.01700 1.000 H55 H -7.02700 -2.28400 -3.19600 1.000 H56 H -5.53900 -1.66800 -2.43800 1.000