# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '95K' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br0 Br -6.28700 1.97100 -0.23000 1.000 C1 C -4.85800 0.75800 0.02400 1.000 C2 C -4.47300 -0.08200 -1.00500 1.000 C3 C -3.42900 -0.96900 -0.81900 1.000 C4 C -2.77000 -1.01500 0.39500 1.000 C5 C -3.15400 -0.17500 1.42300 1.000 C6 C -4.19500 0.71600 1.23600 1.000 C7 C -1.63200 -1.98200 0.59800 1.000 C8 C -0.31500 -1.31100 0.19900 1.000 N9 N 0.79400 -2.25300 0.39600 1.000 C10 C 0.68800 -3.39200 -0.52600 1.000 C11 C 1.70400 -4.46500 -0.13000 1.000 C12 C 1.34300 -5.02500 1.24800 1.000 C13 C 1.68100 -5.59500 -1.16200 1.000 C14 C 2.09000 -1.57800 0.25200 1.000 C15 C 2.13800 -0.84400 -1.09000 1.000 C16 C 3.46700 -0.09200 -1.20800 1.000 N17 N 3.58800 0.86500 -0.10100 1.000 C18 C 3.59200 0.17900 1.19700 1.000 C19 C 2.26800 -0.56400 1.38600 1.000 C20 C 4.72100 1.65600 -0.25000 1.000 N21 N 5.13000 2.64000 0.60500 1.000 C22 C 6.28600 3.17400 0.11000 1.000 N23 N 7.02300 4.20100 0.68600 1.000 N24 N 6.57800 2.54800 -1.00300 1.000 N25 N 5.58600 1.58500 -1.23100 1.000 H26 H -4.98900 -0.04600 -1.95400 1.000 H27 H -3.12900 -1.62500 -1.62200 1.000 H28 H -2.63900 -0.21100 2.37200 1.000 H29 H -4.49200 1.37500 2.03800 1.000 H30 H -1.58700 -2.27500 1.64700 1.000 H31 H -1.79100 -2.86500 -0.02000 1.000 H32 H -0.36100 -1.01800 -0.85000 1.000 H33 H -0.15600 -0.42800 0.81700 1.000 H34 H -0.31800 -3.80800 -0.47600 1.000 H35 H 0.89200 -3.05600 -1.54300 1.000 H36 H 2.70100 -4.02700 -0.09400 1.000 H37 H 0.34600 -5.46400 1.21100 1.000 H38 H 2.06600 -5.79000 1.53000 1.000 H39 H 1.35900 -4.22100 1.98300 1.000 H40 H 1.93800 -5.19600 -2.14300 1.000 H41 H 2.40400 -6.36000 -0.87900 1.000 H42 H 0.68400 -6.03400 -1.19800 1.000 H43 H 2.89200 -2.31600 0.29400 1.000 H44 H 2.05500 -1.56500 -1.90300 1.000 H45 H 1.31200 -0.13500 -1.14700 1.000 H46 H 4.29100 -0.80400 -1.16500 1.000 H47 H 3.49800 0.44300 -2.15700 1.000 H48 H 4.41600 -0.53400 1.22800 1.000 H49 H 3.71500 0.91100 1.99500 1.000 H50 H 1.44400 0.14900 1.36900 1.000 H51 H 2.27700 -1.08700 2.34300 1.000 H52 H 4.68000 2.91100 1.42000 1.000 H53 H 6.72500 4.60500 1.51700 1.000 H54 H 7.83500 4.51500 0.25900 1.000