# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '91H' 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 -5.99600 0.55000 -1.03600 1.000 C1 C -6.80400 1.84800 -0.95600 1.000 C2 C -8.04700 1.62200 -0.09300 1.000 C3 C -8.84200 2.90000 -0.01400 1.000 O4 O -9.32200 3.46200 -1.13400 1.000 O5 O -9.04700 3.41800 1.05800 1.000 C6 C -7.62100 1.19800 1.31400 1.000 C7 C -6.81400 -0.09900 1.23300 1.000 C8 C -5.57100 0.12600 0.37100 1.000 N9 N -4.79800 -1.11600 0.29400 1.000 C10 C -3.47400 -1.07100 0.04600 1.000 O11 O -2.92100 -0.00000 -0.11300 1.000 C12 C -2.69400 -2.32500 -0.03100 1.000 C13 C -1.32200 -2.28100 -0.28200 1.000 C14 C -3.32600 -3.55600 0.15100 1.000 C15 C -2.59600 -4.72500 0.07800 1.000 C16 C -1.23800 -4.68200 -0.17500 1.000 C17 C -0.59800 -3.46100 -0.35300 1.000 N18 N 0.77800 -3.42300 -0.60300 1.000 C19 C 1.51200 -2.30900 -0.25200 1.000 S20 S 3.15700 -2.06400 -0.64400 1.000 N21 N 1.04700 -1.29600 0.42100 1.000 C22 C 1.87400 -0.31400 0.67400 1.000 C23 C 3.13400 -0.50600 0.17900 1.000 C24 C 4.26000 0.41800 0.30600 1.000 O25 O 4.12000 1.47000 0.90300 1.000 N26 N 5.45300 0.10500 -0.23600 1.000 C27 C 6.56000 0.93200 -0.01600 1.000 C28 C 6.47300 2.29500 -0.27000 1.000 Cl29 Cl 4.98900 2.97600 -0.86000 1.000 C30 C 7.56900 3.10900 -0.05100 1.000 C31 C 8.75000 2.56700 0.41900 1.000 C32 C 8.84000 1.21000 0.67200 1.000 C33 C 7.74800 0.39300 0.46200 1.000 C34 C 7.84500 -1.08400 0.74500 1.000 H35 H -6.61000 -0.23300 -1.48200 1.000 H36 H -5.11100 0.71100 -1.65100 1.000 H37 H -6.19000 2.63100 -0.51100 1.000 H38 H -7.10700 2.15000 -1.95800 1.000 H39 H -8.66100 0.83900 -0.53800 1.000 H40 H -9.82600 4.28100 -1.03300 1.000 H41 H -7.00700 1.98100 1.75900 1.000 H42 H -8.50700 1.03700 1.92900 1.000 H43 H -6.51100 -0.40100 2.23600 1.000 H44 H -7.42800 -0.88200 0.78800 1.000 H45 H -4.95700 0.90900 0.81600 1.000 H46 H -5.23900 -1.97000 0.42100 1.000 H47 H -0.82700 -1.33200 -0.41900 1.000 H48 H -4.38700 -3.59400 0.34900 1.000 H49 H -3.08800 -5.67600 0.22000 1.000 H50 H -0.67200 -5.60000 -0.23000 1.000 H51 H 1.21500 -4.18000 -1.02400 1.000 H52 H 1.58700 0.57000 1.22400 1.000 H53 H 5.54500 -0.69400 -0.77900 1.000 H54 H 7.50200 4.16800 -0.24900 1.000 H55 H 9.60500 3.20500 0.58900 1.000 H56 H 9.76500 0.79100 1.03900 1.000 H57 H 8.18300 -1.60400 -0.15200 1.000 H58 H 8.55700 -1.25300 1.55200 1.000 H59 H 6.86600 -1.46400 1.03800 1.000