# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JX1' 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 -0.16300 -5.53700 -0.25100 1.000 O1 O -0.03000 -4.55600 -1.28200 1.000 C2 C 0.63600 -3.41400 -0.96500 1.000 C3 C 1.15400 -3.24600 0.31100 1.000 C4 C 1.82900 -2.08800 0.63600 1.000 C5 C 0.80000 -2.42100 -1.92100 1.000 C6 C 1.47500 -1.26100 -1.60300 1.000 C7 C 1.99200 -1.08600 -0.32000 1.000 C8 C 2.71600 0.16000 0.02600 1.000 C9 C 4.05700 0.32200 0.34000 1.000 N10 N 5.02200 -0.66900 0.39700 1.000 C11 C 6.29300 -0.35500 0.71800 1.000 C12 C 7.34400 -1.43300 0.78000 1.000 O13 O 6.59000 0.79600 0.95700 1.000 O14 O 4.23200 1.63100 0.57600 1.000 N15 N 3.21900 2.27500 0.45600 1.000 C16 C 2.19200 1.53300 0.11600 1.000 C17 C 0.80000 1.98100 -0.12500 1.000 C18 C -0.26300 1.28800 0.44500 1.000 C19 C 0.55300 3.10700 -0.92000 1.000 O20 O 1.59100 3.78800 -1.47200 1.000 C21 C -0.74800 3.52700 -1.14500 1.000 C22 C -1.80800 2.83600 -0.58500 1.000 O23 O -3.08200 3.25100 -0.80800 1.000 C24 C -1.56900 1.71200 0.21700 1.000 C25 C -2.70300 0.97400 0.81600 1.000 C26 C -3.62800 0.29200 -0.00900 1.000 C27 C -3.50100 0.29400 -1.40700 1.000 C28 C -4.43200 -0.38700 -2.14100 1.000 C29 C -5.46900 -1.05600 -1.49800 1.000 N30 N -5.58400 -1.05600 -0.19100 1.000 C31 C -4.70700 -0.40900 0.58300 1.000 C32 C -4.83800 -0.41400 1.98300 1.000 C33 C -5.97900 -1.15500 2.62900 1.000 C34 C -3.93400 0.25000 2.75700 1.000 C35 C -2.86700 0.93700 2.19100 1.000 H36 H 0.82600 -5.85600 0.07700 1.000 H37 H -0.70400 -5.10700 0.59200 1.000 H38 H -0.71300 -6.39600 -0.63600 1.000 H39 H 1.02800 -4.02300 1.05100 1.000 H40 H 2.23100 -1.95800 1.63000 1.000 H41 H 0.40000 -2.55700 -2.91500 1.000 H42 H 1.60300 -0.48900 -2.34700 1.000 H43 H 4.78400 -1.59000 0.20500 1.000 H44 H 6.89200 -2.39500 0.53700 1.000 H45 H 8.13500 -1.21200 0.06400 1.000 H46 H 7.76400 -1.47300 1.78500 1.000 H47 H -0.07500 0.42100 1.06200 1.000 H48 H 1.84800 3.47000 -2.34800 1.000 H49 H -0.93500 4.39600 -1.76000 1.000 H50 H -3.49300 2.85500 -1.58900 1.000 H51 H -2.69000 0.82000 -1.88900 1.000 H52 H -4.36300 -0.40500 -3.21900 1.000 H53 H -6.19800 -1.59000 -2.09000 1.000 H54 H -5.67600 -2.18100 2.83600 1.000 H55 H -6.25200 -0.66100 3.56200 1.000 H56 H -6.83700 -1.15900 1.95700 1.000 H57 H -4.04700 0.23800 3.83100 1.000 H58 H -2.16200 1.45100 2.82800 1.000