# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JT1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N0 N -2.14900 -1.06500 -1.85500 1.000 N1 N -0.26800 0.98800 -1.95600 1.000 S2 S 0.46800 2.43100 -1.61000 1.000 C3 C -0.65300 3.36300 -0.62100 1.000 O4 O 1.57900 2.12600 -0.77900 1.000 O5 O 0.58800 3.12500 -2.84400 1.000 C6 C -0.61800 3.25100 0.75600 1.000 C7 C -1.49800 3.98300 1.53200 1.000 C8 C -2.41200 4.82700 0.93100 1.000 C9 C -2.44700 4.94000 -0.44700 1.000 C10 C -1.56400 4.21200 -1.22200 1.000 C11 C 0.05200 -0.22600 -1.18800 1.000 C12 C -1.25900 -0.85700 -0.70600 1.000 C13 C -2.51800 0.21100 -2.48300 1.000 C14 C -1.25900 0.88500 -3.03800 1.000 C15 C 0.90600 0.13700 -0.00100 1.000 O16 O 0.44700 0.81900 0.89100 1.000 N17 N 2.18000 -0.29600 0.07000 1.000 C18 C 3.01100 0.05600 1.22500 1.000 C19 C 4.38100 -0.54800 1.06100 1.000 C20 C 5.37700 0.16500 0.41900 1.000 C21 C 6.63500 -0.38500 0.26600 1.000 C22 C 6.90000 -1.65400 0.75900 1.000 C23 C 5.89900 -2.36900 1.40400 1.000 C24 C 4.64300 -1.81100 1.55800 1.000 C25 C -3.27000 -1.77600 -1.48800 1.000 S26 S -4.57500 -2.22900 -2.57700 1.000 N27 N -3.51100 -2.21100 -0.29400 1.000 C28 C -4.64300 -2.88700 -0.09000 1.000 C29 C -5.41700 -3.02300 -1.25200 1.000 C30 C -6.62400 -3.70700 -1.18800 1.000 N31 N -7.01500 -4.21100 -0.02800 1.000 C32 C -6.27200 -4.06800 1.05400 1.000 N33 N -5.12200 -3.43800 1.04400 1.000 O34 O 8.13700 -2.19800 0.60900 1.000 C35 C 9.11700 -1.40600 -0.06400 1.000 C36 C -3.37100 5.62500 1.77600 1.000 C37 C -6.76200 -4.65900 2.35100 1.000 C38 C -8.18700 -5.21600 2.38000 1.000 C39 C -6.99100 -6.17100 2.39600 1.000 F40 F 8.67400 -1.11900 -1.36000 1.000 F41 F 9.31400 -0.21100 0.63600 1.000 F42 F 10.32300 -2.11200 -0.13000 1.000 F43 F -2.79500 6.85900 2.09700 1.000 F44 F -4.55700 5.83500 1.06500 1.000 F45 F -3.65100 4.92100 2.95300 1.000 F46 F 6.15300 -3.60600 1.88500 1.000 H47 H 0.09600 2.59100 1.22600 1.000 H48 H -1.47000 3.89400 2.60800 1.000 H49 H -3.16100 5.60000 -0.91700 1.000 H50 H -1.58800 4.30400 -2.29800 1.000 H51 H 0.58600 -0.93200 -1.82500 1.000 H52 H -1.74000 -0.19200 0.01100 1.000 H53 H -1.04800 -1.81400 -0.23000 1.000 H54 H -3.22000 0.02700 -3.29600 1.000 H55 H -2.98200 0.86000 -1.74100 1.000 H56 H -1.50800 1.88200 -3.40200 1.000 H57 H -0.85100 0.28600 -3.85200 1.000 H58 H 2.54800 -0.84100 -0.64300 1.000 H59 H 3.09700 1.14100 1.29200 1.000 H60 H 2.55000 -0.32900 2.13500 1.000 H61 H 5.17100 1.15400 0.03500 1.000 H62 H 7.41200 0.17200 -0.23600 1.000 H63 H 3.86300 -2.36500 2.05900 1.000 H64 H -7.23400 -3.82600 -2.07100 1.000 H65 H -6.39100 -4.17900 3.25700 1.000 H66 H -8.75300 -5.10300 3.30500 1.000 H67 H -8.77000 -5.15500 1.46100 1.000 H68 H -6.78800 -6.73800 1.48800 1.000 H69 H -6.77100 -6.68600 3.33100 1.000