# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'CTJ' 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 -0.31800 -1.46100 -1.39100 1.000 O1 O 0.24000 -0.90800 -2.30900 1.000 S2 S -1.87100 0.89700 -0.13100 1.000 C3 C -3.39700 1.22500 0.80200 1.000 C4 C -4.13700 -0.06400 1.01500 1.000 C5 C -3.61200 -1.26600 0.96600 1.000 N6 N -2.29000 -1.59500 0.69300 1.000 C7 C -1.23300 -0.57300 0.73600 1.000 C8 C 0.02100 -1.09100 0.03000 1.000 N9 N 1.04900 -0.04700 0.03100 1.000 C10 C 2.35100 -0.38300 -0.05700 1.000 O11 O 2.66900 -1.54300 -0.23000 1.000 C12 C 3.39500 0.66300 0.05800 1.000 C13 C 3.00800 2.08700 0.15000 1.000 C14 C 3.91400 3.08400 0.13100 1.000 N15 N 4.65400 0.32700 0.07800 1.000 S16 S 3.05300 4.61600 0.26200 1.000 C17 C 1.52000 3.75300 0.33300 1.000 O18 O 5.03000 -1.02300 -0.12600 1.000 C19 C 6.44000 -1.24700 -0.07900 1.000 N20 N 0.27400 4.34500 0.44900 1.000 C21 C 7.12500 -0.41800 -1.16700 1.000 N22 N 1.73700 2.47700 0.25400 1.000 C23 C 6.97700 -0.83100 1.29200 1.000 C24 C 6.72400 -2.70900 -0.30700 1.000 O25 O 7.99100 -3.15500 -0.30600 1.000 O26 O 5.81300 -3.48000 -0.49200 1.000 C27 C -5.61200 0.03000 1.31300 1.000 C28 C -4.52600 -2.39300 1.22800 1.000 O29 O -4.93600 -2.64900 2.48700 1.000 O30 O -4.91100 -3.09000 0.31000 1.000 H31 H -1.06400 -2.21600 -1.58900 1.000 H32 H -3.14600 1.66400 1.76800 1.000 H33 H -4.02500 1.91600 0.24100 1.000 H34 H -2.06100 -2.51100 0.47200 1.000 H35 H -1.00100 -0.32300 1.77100 1.000 H36 H 0.39600 -1.97000 0.55400 1.000 H37 H 0.79100 0.88600 0.09400 1.000 H38 H 4.98400 2.96500 0.04900 1.000 H39 H 0.19900 5.31100 0.49900 1.000 H40 H -0.52400 3.79500 0.48100 1.000 H41 H 6.91900 0.64000 -1.00200 1.000 H42 H 8.20100 -0.58900 -1.13100 1.000 H43 H 6.74300 -0.71400 -2.14400 1.000 H44 H 6.48900 -1.42200 2.06800 1.000 H45 H 8.05200 -1.00200 1.32900 1.000 H46 H 6.77100 0.22700 1.45800 1.000 H47 H 8.12300 -4.10100 -0.45600 1.000 H48 H -5.93200 -0.86500 1.84700 1.000 H49 H -5.80200 0.90900 1.93000 1.000 H50 H -5.53500 -3.39800 2.60900 1.000 N51 N -6.35700 0.14400 0.05700 1.000 C52 C -6.88000 -0.94100 -0.47900 1.000 C53 C -7.59000 -0.87300 -1.66300 1.000 C54 C -7.74900 0.35600 -2.28600 1.000 C55 C -7.18500 1.47400 -1.69100 1.000 C56 C -6.49200 1.32900 -0.50400 1.000 H57 H -6.75200 -1.89500 0.01200 1.000 H58 H -8.01500 -1.76500 -2.09800 1.000 H59 H -8.29800 0.44000 -3.21200 1.000 H60 H -7.28800 2.44700 -2.14900 1.000 H61 H -6.05300 2.19600 -0.03300 1.000