# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '90C' 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 2.21000 0.00900 0.42400 1.000 C1 C -0.55900 -0.09100 0.38300 1.000 C2 C 1.51200 0.53000 -0.66000 1.000 C3 C -2.72900 -1.45200 0.30000 1.000 C4 C -4.02400 -3.89900 0.18600 1.000 C5 C -4.17500 -3.08700 1.30300 1.000 C6 C -2.75900 1.00300 0.39800 1.000 C7 C -4.61500 1.18200 -1.23700 1.000 C8 C 8.24900 -1.89000 -0.31300 1.000 C9 C 7.69000 -0.47600 -0.48500 1.000 C10 C 8.19800 0.11600 -1.80100 1.000 C11 C 5.64900 0.81300 -0.67100 1.000 C12 C 4.12500 0.70600 -0.76800 1.000 C13 C 4.17700 -1.28400 0.60800 1.000 C14 C 5.70100 -1.17700 0.70600 1.000 C15 C 1.52100 -0.56800 1.48500 1.000 C16 C 0.14400 -0.61900 1.46800 1.000 C17 C 0.13600 0.47700 -0.68600 1.000 C18 C -2.03700 -0.14600 0.36100 1.000 C19 C -2.57600 -2.27300 -0.81800 1.000 C20 C -3.22200 -3.48900 -0.87200 1.000 C21 C -3.53200 -1.86900 1.36300 1.000 C22 C -4.25600 0.95700 0.23300 1.000 C23 C -6.12100 0.99400 -1.42900 1.000 C24 C -2.07900 2.29100 0.59700 1.000 C25 C -1.41500 2.55800 1.79900 1.000 C26 C -0.78100 3.76900 1.97900 1.000 C27 C -0.80000 4.72000 0.97300 1.000 C28 C -1.45500 4.46400 -0.21900 1.000 C29 C -2.08900 3.25600 -0.41700 1.000 N30 N 6.22200 -0.53000 -0.50600 1.000 N31 N 3.60400 0.05900 0.44400 1.000 O32 O -4.65900 -5.09800 0.13000 1.000 O33 O -6.45600 1.20400 -2.80200 1.000 H34 H 2.05000 0.97800 -1.48300 1.000 H35 H -4.79900 -3.40900 2.12300 1.000 H36 H -4.33500 2.19400 -1.52900 1.000 H37 H -4.07700 0.46400 -1.85600 1.000 H38 H 7.92000 -2.51500 -1.14300 1.000 H39 H 9.33800 -1.85100 -0.29700 1.000 H40 H 7.88700 -2.31200 0.62500 1.000 H41 H 8.01900 0.14800 0.34600 1.000 H42 H 7.86900 -0.50800 -2.63200 1.000 H43 H 7.80000 1.12300 -1.92400 1.000 H44 H 9.28700 0.15600 -1.78500 1.000 H45 H 6.04000 1.26700 -1.58100 1.000 H46 H 5.91600 1.43100 0.18700 1.000 H47 H 3.69600 1.70400 -0.86100 1.000 H48 H 3.85700 0.11200 -1.64200 1.000 H49 H 3.91000 -1.90100 -0.25000 1.000 H50 H 3.78600 -1.73800 1.51900 1.000 H51 H 5.96900 -0.58200 1.57900 1.000 H52 H 6.13000 -2.17400 0.79900 1.000 H53 H 2.06500 -0.97700 2.32300 1.000 H54 H -0.39100 -1.06000 2.29600 1.000 H55 H -0.40600 0.88600 -1.52600 1.000 H56 H -1.95300 -1.95500 -1.64100 1.000 H57 H -3.10500 -4.12500 -1.73700 1.000 H58 H -3.64900 -1.23900 2.23200 1.000 H59 H -4.62700 -0.01600 0.55300 1.000 H60 H -4.71200 1.73800 0.84200 1.000 H61 H -6.40100 -0.01800 -1.13700 1.000 H62 H -6.65800 1.71200 -0.81000 1.000 H63 H -1.40000 1.81700 2.58500 1.000 H64 H -0.26800 3.97600 2.90600 1.000 H65 H -0.30200 5.66700 1.12000 1.000 H66 H -1.46600 5.21200 -0.99900 1.000 H67 H -2.59500 3.05600 -1.34900 1.000 H68 H -4.14500 -5.83300 0.49300 1.000 H69 H -7.39700 1.10100 -2.99800 1.000