# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '90K' 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 6.30500 -0.06800 -2.69700 1.000 C1 C 6.64200 0.64600 -1.41300 1.000 C2 C 7.80600 1.38300 -1.31700 1.000 C3 C 8.11700 2.03800 -0.14000 1.000 C4 C 7.26400 1.95900 0.94500 1.000 C5 C 6.09600 1.22400 0.85600 1.000 Cl6 Cl 5.02500 1.12500 2.21800 1.000 C7 C 5.77900 0.56900 -0.32800 1.000 N8 N 4.59900 -0.17600 -0.42300 1.000 C9 C 3.45200 0.31100 0.09200 1.000 O10 O 3.42900 1.42600 0.58100 1.000 C11 C 2.23500 -0.49900 0.06100 1.000 S12 S 2.08600 -2.12400 -0.60400 1.000 C13 C 1.01100 -0.13400 0.54900 1.000 N14 N 0.08400 -1.04400 0.39800 1.000 C15 C 0.43000 -2.15800 -0.18200 1.000 N16 N -0.42100 -3.21800 -0.42000 1.000 C17 C -1.78600 -3.09300 -0.14800 1.000 C18 C -2.38700 -1.84300 -0.17200 1.000 C19 C -2.54400 -4.22200 0.14100 1.000 C20 C -3.89500 -4.10300 0.41000 1.000 C21 C -4.50000 -2.86400 0.39300 1.000 C22 C -3.75000 -1.72400 0.09900 1.000 C23 C -4.39700 -0.39500 0.07400 1.000 O24 O -3.74200 0.59600 -0.18200 1.000 N25 N -5.71400 -0.28300 0.33700 1.000 C26 C -6.34800 0.95800 0.21300 1.000 C27 C -5.94500 1.84900 -0.77100 1.000 C28 C -6.57700 3.07800 -0.89100 1.000 N29 N -6.17400 3.97800 -1.88000 1.000 C30 C -7.61200 3.41300 -0.02600 1.000 C31 C -8.01100 2.52300 0.95300 1.000 C32 C -7.38700 1.29600 1.07100 1.000 H33 H 6.72400 -1.07400 -2.67400 1.000 H34 H 5.22200 -0.12800 -2.80600 1.000 H35 H 6.72600 0.48100 -3.53900 1.000 H36 H 8.47500 1.44600 -2.16300 1.000 H37 H 9.02900 2.61300 -0.06700 1.000 H38 H 7.50900 2.47200 1.86300 1.000 H39 H 4.60500 -1.04200 -0.85800 1.000 H40 H 0.82700 0.82100 1.01900 1.000 H41 H -0.07100 -4.05000 -0.77500 1.000 H42 H -1.80100 -0.96500 -0.40000 1.000 H43 H -2.07500 -5.19500 0.15500 1.000 H44 H -4.47800 -4.98400 0.63300 1.000 H45 H -5.55600 -2.77600 0.60300 1.000 H46 H -6.22200 -1.06200 0.61200 1.000 H47 H -5.14000 1.58700 -1.44200 1.000 H48 H -5.45200 3.74400 -2.48400 1.000 H49 H -6.61700 4.83700 -1.96400 1.000 H50 H -8.10400 4.37000 -0.11800 1.000 H51 H -8.81500 2.78600 1.62400 1.000 H52 H -7.70200 0.60300 1.83700 1.000