# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J22' 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 -4.28800 -1.95600 -0.00100 1.000 C1 C -6.16600 -2.46000 0.93600 1.000 C2 C -5.64500 -3.60900 0.46600 1.000 C3 C -3.53200 -4.22200 -0.78300 1.000 C4 C -2.18200 0.43900 1.45800 1.000 C5 C -0.92300 1.30800 1.15800 1.000 C6 C -3.65300 1.49600 -0.46000 1.000 C7 C -4.38200 2.42400 0.51900 1.000 C8 C -3.56000 3.72100 0.77300 1.000 C9 C -2.23100 3.34200 1.39900 1.000 C10 C -0.29800 2.69700 -0.14400 1.000 C11 C -0.39500 3.34800 -1.52500 1.000 C12 C -0.22800 1.14600 -0.17800 1.000 C13 C 1.16700 0.58100 -0.09300 1.000 C14 C 1.51000 -0.52400 -0.85000 1.000 C15 C 2.78600 -1.04600 -0.77600 1.000 C16 C 3.72900 -0.45600 0.06400 1.000 C17 C 5.10200 -1.01200 0.14700 1.000 C18 C 6.20600 -0.17200 0.01200 1.000 C19 C 6.00700 1.30400 -0.21900 1.000 C20 C 7.48100 -0.69400 0.09100 1.000 C21 C 8.67600 0.21300 -0.05500 1.000 C22 C 7.66500 -2.04800 0.30300 1.000 C23 C 6.57300 -2.88700 0.43800 1.000 C24 C 5.29300 -2.37500 0.36600 1.000 C25 C 3.37800 0.65800 0.82400 1.000 C26 C 2.10100 1.17400 0.73800 1.000 N27 N -5.31700 -1.46600 0.63500 1.000 N28 N -4.45500 -3.29000 -0.13000 1.000 N29 N -2.91500 0.42100 0.20100 1.000 N30 N -1.56600 2.47800 0.49100 1.000 O31 O -1.74800 -1.72200 -0.17000 1.000 O32 O -0.40700 4.77000 -1.38100 1.000 O33 O -3.18800 -0.73800 -1.96100 1.000 S34 S -2.91300 -1.03000 -0.59800 1.000 H35 H -7.10500 -2.35600 1.46000 1.000 H36 H -6.08200 -4.59400 0.54500 1.000 H37 H -3.79000 -4.30800 -1.83900 1.000 H38 H -2.51200 -3.85000 -0.68800 1.000 H39 H -3.60800 -5.20000 -0.30900 1.000 H40 H -1.88900 -0.57100 1.74300 1.000 H41 H -2.78200 0.89600 2.24500 1.000 H42 H -0.28500 1.50800 2.01800 1.000 H43 H -4.38600 1.05300 -1.13400 1.000 H44 H -2.95300 2.09000 -1.04700 1.000 H45 H -5.35300 2.69200 0.10200 1.000 H46 H -4.53000 1.90300 1.46400 1.000 H47 H -3.38500 4.23400 -0.17300 1.000 H48 H -4.11000 4.37500 1.45000 1.000 H49 H -1.63200 4.23700 1.56600 1.000 H50 H -2.40000 2.82600 2.34500 1.000 H51 H 0.45000 3.16200 0.49900 1.000 H52 H 0.46300 3.05100 -2.12700 1.000 H53 H -1.31300 3.02500 -2.01500 1.000 H54 H -0.83800 0.68200 -0.95200 1.000 H55 H 0.77800 -0.98100 -1.50000 1.000 H56 H 3.05300 -1.90900 -1.36700 1.000 H57 H 5.96200 1.81900 0.74000 1.000 H58 H 6.84000 1.69600 -0.80300 1.000 H59 H 5.07600 1.46500 -0.76200 1.000 H60 H 8.96600 0.59100 0.92500 1.000 H61 H 9.50500 -0.34500 -0.48900 1.000 H62 H 8.42000 1.05000 -0.70500 1.000 H63 H 8.66400 -2.45200 0.36400 1.000 H64 H 6.72200 -3.94300 0.60400 1.000 H65 H 4.44200 -3.03000 0.47200 1.000 H66 H 4.10500 1.11800 1.47600 1.000 H67 H 1.82700 2.03700 1.32700 1.000 H68 H -0.46700 5.24900 -2.21900 1.000