# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '91U' 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 3.45200 2.70200 0.19800 1.000 O1 O 3.14800 2.60600 -0.97200 1.000 C2 C 3.87000 4.03600 0.76000 1.000 C3 C 5.37000 -0.27700 -0.11000 1.000 C4 C 5.37300 -1.47400 0.84300 1.000 C5 C 6.78000 -1.67000 1.41100 1.000 C6 C 7.76100 -1.92700 0.26600 1.000 C7 C 7.75900 -0.73000 -0.68700 1.000 C8 C 6.35200 -0.53400 -1.25500 1.000 N9 N 3.41600 1.61600 0.99500 1.000 C10 C 3.00900 0.31900 0.44800 1.000 C11 C 3.96300 -0.08100 -0.67900 1.000 C12 C 1.60600 0.42000 -0.09300 1.000 O13 O 1.13800 1.50500 -0.36700 1.000 N14 N 0.87200 -0.69500 -0.27300 1.000 C15 C -0.50600 -0.74100 -0.78600 1.000 C16 C -1.42300 0.01400 0.14100 1.000 O17 O -0.97700 0.54300 1.13700 1.000 C18 C -0.92300 -2.22500 -0.84700 1.000 C19 C 0.43800 -2.96900 -0.89200 1.000 C20 C 1.31400 -2.07100 0.01700 1.000 N21 N -2.73900 0.10200 -0.13700 1.000 C22 C -3.63000 0.83600 0.76500 1.000 C23 C -5.03800 0.78300 0.23100 1.000 C24 C -5.48800 1.76700 -0.63100 1.000 C25 C -6.77800 1.71600 -1.12500 1.000 C26 C -7.62300 0.68900 -0.74900 1.000 C27 C -7.17500 -0.29200 0.11700 1.000 C28 C -5.88200 -0.24400 0.60700 1.000 Cl29 Cl -8.23600 -1.58300 0.59000 1.000 H30 H 4.10400 3.92700 1.81900 1.000 H31 H 4.75200 4.39400 0.22800 1.000 H32 H 3.05800 4.75300 0.64000 1.000 H33 H 5.67100 0.61900 0.43200 1.000 H34 H 4.67400 -1.29100 1.65800 1.000 H35 H 5.07200 -2.37100 0.30100 1.000 H36 H 7.08100 -0.77400 1.95300 1.000 H37 H 6.78200 -2.52300 2.09000 1.000 H38 H 8.76400 -2.06700 0.67100 1.000 H39 H 7.46000 -2.82400 -0.27600 1.000 H40 H 8.05900 0.16600 -0.14500 1.000 H41 H 8.45800 -0.91400 -1.50300 1.000 H42 H 6.05100 -1.43100 -1.79700 1.000 H43 H 6.35000 0.31900 -1.93400 1.000 H44 H 3.65900 1.69300 1.93100 1.000 H45 H 3.04100 -0.43300 1.23600 1.000 H46 H 3.62100 -1.01200 -1.13100 1.000 H47 H 3.98300 0.70400 -1.43400 1.000 H48 H -0.54400 -0.30500 -1.78500 1.000 H49 H -1.50300 -2.42800 -1.74700 1.000 H50 H -1.48400 -2.50200 0.04500 1.000 H51 H 0.83300 -3.00000 -1.90800 1.000 H52 H 0.34800 -3.97400 -0.47900 1.000 H53 H 2.36800 -2.19200 -0.23300 1.000 H54 H 1.14200 -2.31200 1.06600 1.000 H55 H -3.09500 -0.32100 -0.93300 1.000 H56 H -3.60000 0.38200 1.75500 1.000 H57 H -3.30500 1.87400 0.83100 1.000 H58 H -4.83000 2.57200 -0.92200 1.000 H59 H -7.12700 2.48300 -1.80100 1.000 H60 H -8.63200 0.65200 -1.13200 1.000 H61 H -5.53200 -1.01000 1.28400 1.000