# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'CRJ' 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 4.29700 -3.55800 1.26700 1.000 C1 C 4.03200 -1.71600 -0.24100 1.000 C2 C 2.66900 -1.72100 -0.00800 1.000 C3 C 2.12000 -2.64400 0.86300 1.000 C4 C 2.93100 -3.56600 1.49600 1.000 C5 C 4.84600 -2.63300 0.39600 1.000 C6 C 1.78200 -0.72000 -0.70200 1.000 F7 F 5.09200 -4.45600 1.89000 1.000 N8 N 0.76000 -0.23800 0.23600 1.000 C9 C 1.10200 -1.38700 -1.89900 1.000 C10 C 0.34800 1.09100 -0.23600 1.000 C11 C 1.34600 2.12100 0.22500 1.000 C12 C -1.03300 1.42800 0.33200 1.000 S13 S -2.26600 0.29300 -0.36200 1.000 C14 C -3.77100 1.03400 0.32600 1.000 N15 N 1.17100 3.41900 -0.09300 1.000 O16 O 2.30700 1.78200 0.88300 1.000 C17 C -4.99000 0.23000 -0.13100 1.000 C18 C -6.29000 0.90100 0.36700 1.000 C19 C -7.18100 -0.32600 0.67000 1.000 C20 C -6.19700 -1.44400 0.93600 1.000 N21 N -4.97700 -1.10400 0.48000 1.000 O22 O -6.46800 -2.49400 1.47800 1.000 C23 C 2.14200 4.42000 0.35600 1.000 C24 C 1.88700 5.87700 -0.03700 1.000 C25 C 1.68000 5.42800 1.41100 1.000 O26 O -2.28300 0.43700 -1.77600 1.000 O27 O -2.08200 -0.99500 0.20900 1.000 F28 F 0.32900 -2.46500 -1.45600 1.000 F29 F 0.27800 -0.45800 -2.54400 1.000 F30 F 2.07500 -1.84700 -2.79300 1.000 N31 N 4.62100 3.61600 0.46000 1.000 C32 C 3.54100 3.96600 0.41500 1.000 H33 H 4.46000 -0.99400 -0.92000 1.000 H34 H 1.05500 -2.64700 1.04500 1.000 H35 H 2.50200 -4.28700 2.17600 1.000 H36 H 5.91100 -2.62800 0.21300 1.000 H37 H 2.38400 0.12000 -1.04800 1.000 H38 H -0.03900 -0.84400 0.13100 1.000 H39 H 0.30200 1.09100 -1.32500 1.000 H40 H -1.01400 1.32500 1.41700 1.000 H41 H -1.29300 2.45300 0.06800 1.000 H42 H -3.71700 1.02400 1.41400 1.000 H43 H -3.86300 2.06300 -0.02400 1.000 H44 H 0.40300 3.69000 -0.61900 1.000 H45 H -5.00100 0.14700 -1.21800 1.000 H46 H -6.10700 1.48300 1.27000 1.000 H47 H -6.73200 1.52100 -0.41300 1.000 H48 H -7.79600 -0.14200 1.55100 1.000 H49 H -7.80700 -0.56500 -0.19000 1.000 H50 H -4.19000 -1.66800 0.54900 1.000 H51 H 2.75600 6.49900 -0.25200 1.000 H52 H 0.99800 6.09000 -0.63000 1.000 H53 H 0.65500 5.34600 1.77100 1.000 H54 H 2.41300 5.75500 2.14800 1.000