# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JRR' 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 0.17200 2.69600 1.16800 1.000 O1 O -0.76600 1.89400 0.44700 1.000 C2 C 1.40100 1.85400 1.51700 1.000 N3 N 2.09300 1.46200 0.28200 1.000 C4 C 3.28100 0.65100 0.57800 1.000 C5 C 3.97300 0.26300 -0.73000 1.000 N6 N -3.12800 3.05600 -1.96800 1.000 C7 C 5.19200 -0.57000 -0.42600 1.000 C8 C 6.41400 0.04300 -0.22300 1.000 C9 C 7.53300 -0.72300 0.05700 1.000 F10 F 8.72800 -0.12500 0.25500 1.000 C11 C 7.42700 -2.10100 0.13400 1.000 C12 C 6.20300 -2.71100 -0.06900 1.000 C13 C 5.08500 -1.94600 -0.34300 1.000 N14 N -4.89800 -0.49100 0.99800 1.000 C15 C -1.79400 3.21100 -1.33200 1.000 C16 C -3.85700 -0.75200 0.23200 1.000 C17 C -1.95700 2.58900 0.07100 1.000 C18 C -3.83900 -1.86600 -0.58500 1.000 C19 C -3.13400 1.60100 -0.06300 1.000 C20 C -4.93500 -2.71800 -0.59500 1.000 C21 C -3.58300 1.71000 -1.53600 1.000 C22 C -6.01200 -2.41900 0.21900 1.000 C23 C -5.96200 -1.28000 1.01600 1.000 N24 N -7.03800 -0.96700 1.83900 1.000 C25 C -2.67000 0.17700 0.24800 1.000 C26 C -4.95000 -3.94200 -1.47400 1.000 H27 H 0.47500 3.54300 0.55200 1.000 H28 H -0.29100 3.06100 2.08500 1.000 H29 H 2.07600 2.43800 2.14200 1.000 H30 H 1.08800 0.96100 2.05700 1.000 H31 H 1.46900 0.97500 -0.34400 1.000 H32 H 3.96900 1.22700 1.19700 1.000 H33 H 2.98000 -0.25100 1.11200 1.000 H34 H 3.28500 -0.31300 -1.34900 1.000 H35 H 4.27300 1.16500 -1.26300 1.000 H36 H -3.76400 3.77200 -1.65100 1.000 H37 H 6.49600 1.11800 -0.28400 1.000 H38 H 8.29900 -2.69800 0.35200 1.000 H39 H 6.12000 -3.78600 -0.00900 1.000 H40 H 4.12900 -2.42300 -0.49700 1.000 H41 H -1.03600 2.67300 -1.90100 1.000 H42 H -1.53000 4.26600 -1.25400 1.000 H43 H -2.19000 3.36200 0.80300 1.000 H44 H -2.98200 -2.07100 -1.20900 1.000 H45 H -3.94700 1.88900 0.60400 1.000 H46 H -4.66800 1.63400 -1.60900 1.000 H47 H -3.10600 0.93600 -2.13700 1.000 H48 H -6.88100 -3.06000 0.23500 1.000 H49 H -7.00800 -0.17400 2.39600 1.000 H50 H -7.81900 -1.54200 1.85600 1.000 H51 H -2.20300 0.15300 1.23200 1.000 H52 H -1.94900 -0.14200 -0.50400 1.000 H53 H -4.53300 -4.78800 -0.92800 1.000 H54 H -5.97600 -4.16800 -1.76500 1.000 H55 H -4.35300 -3.75600 -2.36700 1.000