# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J1T' 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 -7.92600 3.29600 -2.41500 1.000 C1 C -9.12700 4.09300 -2.93200 1.000 O2 O -9.40900 3.70200 -4.27800 1.000 C3 C -9.69400 2.30800 -4.42500 1.000 C4 C -8.50000 1.49300 -3.92300 1.000 N5 N -8.21400 1.85900 -2.52800 1.000 C6 C -7.10800 1.05600 -1.98900 1.000 C7 C -7.54000 -0.40900 -1.89300 1.000 C8 C -6.38800 -1.24400 -1.33200 1.000 C9 C -6.77500 -2.72400 -1.35200 1.000 S10 S -5.40900 -3.71500 -0.68700 1.000 C11 C -6.02700 -5.36200 -0.78800 1.000 C12 C -5.24500 -6.42800 -0.35900 1.000 C13 C -5.73300 -7.71700 -0.44000 1.000 C14 C -6.99900 -7.94800 -0.94800 1.000 C15 C -7.78000 -6.89000 -1.37600 1.000 C16 C -7.30100 -5.59800 -1.29100 1.000 N17 N -6.11100 -0.83100 0.04600 1.000 C18 C -5.26700 0.25400 0.29300 1.000 C19 C -4.99800 0.64400 1.59900 1.000 C20 C -4.16300 1.71700 1.84000 1.000 S21 S -5.72300 -0.22900 2.94700 1.000 O22 O -5.42400 -1.59300 2.68300 1.000 O23 O -5.21200 0.42200 4.10200 1.000 C24 C -7.50300 0.07600 2.78000 1.000 F25 F -7.75000 1.45100 2.85500 1.000 F26 F -7.94500 -0.41000 1.54400 1.000 F27 F -8.18800 -0.57800 3.81000 1.000 C28 C -4.69000 0.94200 -0.76600 1.000 C29 C -3.85500 2.01500 -0.51800 1.000 C30 C -3.59400 2.40400 0.78300 1.000 S31 S -2.53000 3.77200 1.09500 1.000 O32 O -2.55700 4.57700 -0.07600 1.000 O33 O -2.87400 4.26300 2.38300 1.000 N34 N -0.98900 3.17700 1.21700 1.000 C35 C -0.39800 2.61200 0.14700 1.000 O36 O -0.99500 2.53800 -0.91000 1.000 C37 C 0.97600 2.08100 0.25600 1.000 C38 C 1.59000 1.49400 -0.85400 1.000 C39 C 2.87000 1.00000 -0.75000 1.000 C40 C 1.66600 2.17000 1.46800 1.000 C41 C 2.94600 1.67500 1.56900 1.000 C42 C 3.55500 1.08400 0.46200 1.000 C43 C 4.93500 0.55100 0.57200 1.000 C44 C 5.62200 0.63400 1.78200 1.000 C45 C 6.90600 0.13600 1.87800 1.000 C46 C 5.54700 -0.04000 -0.53200 1.000 C47 C 6.83000 -0.53500 -0.42400 1.000 C48 C 7.51000 -0.44500 0.77800 1.000 C49 C 8.91200 -0.98600 0.88900 1.000 C50 C 8.94900 -2.42000 0.35700 1.000 N51 N 10.28500 -2.99000 0.57500 1.000 C52 C 11.28800 -2.33600 -0.29300 1.000 C53 C 12.30300 -3.45400 -0.63600 1.000 C54 C 11.37300 -4.68800 -0.78000 1.000 C55 C 10.29500 -4.43700 0.29600 1.000 C56 C 9.84900 -0.12600 0.08100 1.000 C57 C 9.70300 -0.04700 -1.29100 1.000 C58 C 10.56300 0.74200 -2.03700 1.000 O59 O 10.63200 0.98700 -3.37900 1.000 C60 C 11.43400 2.17400 -3.51200 1.000 O61 O 12.27800 2.15000 -2.34600 1.000 C62 C 11.57500 1.45800 -1.40200 1.000 C63 C 11.71900 1.37800 -0.02700 1.000 C64 C 10.85200 0.59000 0.71600 1.000 O65 O 10.99000 0.51600 2.06700 1.000 C66 C 12.04500 1.28000 2.65400 1.000 H67 H -7.04500 3.53800 -3.00900 1.000 H68 H -7.74300 3.54900 -1.37100 1.000 H69 H -9.99500 3.89100 -2.30400 1.000 H70 H -8.89600 5.15800 -2.90200 1.000 H71 H -10.57900 2.05500 -3.84100 1.000 H72 H -9.87400 2.08200 -5.47600 1.000 H73 H -8.73500 0.43000 -3.98000 1.000 H74 H -7.62800 1.70700 -4.54100 1.000 H75 H -6.24500 1.13800 -2.64900 1.000 H76 H -6.84300 1.42200 -0.99700 1.000 H77 H -8.40300 -0.49000 -1.23300 1.000 H78 H -7.80500 -0.77500 -2.88500 1.000 H79 H -5.49800 -1.09300 -1.94200 1.000 H80 H -7.66500 -2.87600 -0.74100 1.000 H81 H -6.98100 -3.03200 -2.37700 1.000 H82 H -4.25600 -6.24800 0.03600 1.000 H83 H -5.12600 -8.54500 -0.10700 1.000 H84 H -7.37800 -8.95800 -1.01000 1.000 H85 H -8.76800 -7.07500 -1.77200 1.000 H86 H -7.91300 -4.77200 -1.62100 1.000 H87 H -6.51300 -1.31100 0.78700 1.000 H88 H -3.95400 2.02100 2.85500 1.000 H89 H -4.89300 0.63900 -1.78300 1.000 H90 H -3.40600 2.55000 -1.34100 1.000 H91 H -0.51200 3.23600 2.06000 1.000 H92 H 1.05900 1.42900 -1.79200 1.000 H93 H 3.34500 0.54600 -1.60800 1.000 H94 H 1.19400 2.62700 2.32500 1.000 H95 H 3.47900 1.74400 2.50600 1.000 H96 H 5.15200 1.08700 2.64200 1.000 H97 H 7.44000 0.20000 2.81500 1.000 H98 H 5.01700 -0.11100 -1.47100 1.000 H99 H 7.30500 -0.99400 -1.27900 1.000 H100 H 9.22200 -0.97900 1.93400 1.000 H101 H 8.20700 -3.02200 0.88200 1.000 H102 H 8.72500 -2.41700 -0.71000 1.000 H103 H 10.81600 -1.95900 -1.20000 1.000 H104 H 11.78300 -1.52600 0.24300 1.000 H105 H 12.81600 -3.24100 -1.57400 1.000 H106 H 13.01700 -3.59600 0.17500 1.000 H107 H 10.92700 -4.72100 -1.77300 1.000 H108 H 11.92000 -5.60800 -0.57400 1.000 H109 H 10.54100 -4.98900 1.20300 1.000 H110 H 9.31900 -4.74900 -0.07800 1.000 H111 H 8.91800 -0.60200 -1.78300 1.000 H112 H 12.03600 2.13000 -4.42100 1.000 H113 H 10.80500 3.06400 -3.51100 1.000 H114 H 12.50300 1.93200 0.46700 1.000 H115 H 11.89600 2.33600 2.43300 1.000 H116 H 12.04400 1.13100 3.73400 1.000 H117 H 13.00100 0.95400 2.24400 1.000