# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JS6' 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 3.83300 0.50200 -0.40900 1.000 O1 O 3.79700 1.55900 0.55200 1.000 C2 C 1.38900 5.03500 0.72200 1.000 N3 N 0.63900 6.21900 0.28100 1.000 C4 C 0.01100 0.76000 0.62200 1.000 C5 C -1.44400 -3.54200 -0.29400 1.000 C6 C -2.24600 0.49700 -1.66400 1.000 C7 C -7.68800 2.86800 0.11300 1.000 C8 C 4.48800 -0.73300 0.21500 1.000 N9 N 3.74400 -1.12700 1.41900 1.000 C10 C 2.86100 5.19100 0.33500 1.000 C11 C -0.58100 -0.40600 -0.19400 1.000 O12 O -1.97200 -0.18900 -0.44100 1.000 C13 C -2.81000 -4.21900 -0.43100 1.000 N14 N -3.23600 -4.73500 0.87700 1.000 C15 C -3.75700 0.67400 -1.82300 1.000 N16 N -4.26100 1.55600 -0.76200 1.000 C17 C -8.55600 2.00800 0.75900 1.000 C18 C 5.93400 -0.39900 0.59300 1.000 O19 O 6.57500 -1.56700 1.10900 1.000 C20 C 3.64200 3.95800 0.79500 1.000 N21 N 5.05600 4.10800 0.42400 1.000 C22 C -0.37800 -1.64500 0.71100 1.000 O23 O -1.52600 -2.49600 0.67600 1.000 C24 C -2.70000 -5.37700 -1.42800 1.000 O25 O -2.34900 -4.86700 -2.71600 1.000 C26 C -5.71200 1.74800 -0.88300 1.000 C27 C -9.92200 2.18900 0.64500 1.000 C28 C 6.67700 0.08400 -0.65600 1.000 O29 O 8.00800 0.46700 -0.30200 1.000 C30 C 3.06800 2.71000 0.12200 1.000 C31 C -0.21100 -1.00000 2.11100 1.000 O32 O 0.53700 0.20500 1.83900 1.000 C33 C -1.61600 -6.34700 -0.94800 1.000 O34 O -1.99800 -6.90600 0.31100 1.000 C35 C -6.19900 2.67100 0.23700 1.000 C36 C -10.42000 3.23100 -0.11400 1.000 C37 C 5.93800 1.28800 -1.24700 1.000 O38 O 4.59100 0.91700 -1.54700 1.000 C39 C 1.59500 2.55500 0.50900 1.000 O40 O 1.05900 1.38900 -0.11900 1.000 C41 C 0.57800 -1.92500 3.03900 1.000 O42 O 0.62000 -1.36100 4.35200 1.000 C43 C -0.29600 -5.58800 -0.79100 1.000 O44 O -0.47600 -4.50600 0.12500 1.000 C45 C -9.55200 4.09300 -0.76000 1.000 C46 C 6.64100 1.73900 -2.52900 1.000 O47 O 6.01500 2.92500 -3.02300 1.000 C48 C 0.81400 3.78700 0.05000 1.000 O49 O -0.56100 3.64100 0.41100 1.000 C50 C 0.77800 -6.53700 -0.25400 1.000 N51 N 2.05700 -5.82200 -0.15400 1.000 C52 C -8.18600 3.90700 -0.65200 1.000 H53 H 2.81700 0.25700 -0.71900 1.000 H54 H 1.30600 4.93600 1.80400 1.000 H55 H 1.00000 7.05700 0.71100 1.000 H56 H 0.64600 6.29700 -0.72500 1.000 H57 H -0.77000 1.48500 0.85200 1.000 H58 H -1.14700 -3.12300 -1.25600 1.000 H59 H -1.76500 1.47500 -1.64800 1.000 H60 H -1.85800 -0.08400 -2.50100 1.000 H61 H 4.47800 -1.55300 -0.50300 1.000 H62 H 2.78500 -1.34700 1.19700 1.000 H63 H 4.19400 -1.90100 1.88500 1.000 H64 H 2.94400 5.29100 -0.74700 1.000 H65 H 3.27000 6.08000 0.81400 1.000 H66 H -0.04300 -0.52500 -1.13500 1.000 H67 H -3.54100 -3.49500 -0.79200 1.000 H68 H -3.31100 -3.99000 1.55300 1.000 H69 H -4.10400 -5.24200 0.80000 1.000 H70 H -3.97100 1.11600 -2.79600 1.000 H71 H -4.24600 -0.29800 -1.75000 1.000 H72 H -4.01800 1.19900 0.15000 1.000 H73 H -8.16700 1.19400 1.35200 1.000 H74 H 5.94200 0.38500 1.34900 1.000 H75 H 7.49600 -1.42800 1.36800 1.000 H76 H 3.56000 3.85900 1.87700 1.000 H77 H 5.43200 4.97700 0.77400 1.000 H78 H 5.60000 3.32200 0.74700 1.000 H79 H 0.51900 -2.19300 0.42500 1.000 H80 H -3.65600 -5.89700 -1.48900 1.000 H81 H -2.26200 -5.54700 -3.39800 1.000 H82 H -5.94000 2.19900 -1.84900 1.000 H83 H -6.21500 0.78400 -0.80400 1.000 H84 H -10.59900 1.51700 1.15000 1.000 H85 H 6.71400 -0.71900 -1.39200 1.000 H86 H 8.53700 0.78500 -1.04600 1.000 H87 H 3.15000 2.81000 -0.96000 1.000 H88 H -1.18200 -0.76000 2.54200 1.000 H89 H -1.49300 -7.14600 -1.67900 1.000 H90 H -2.83000 -7.39800 0.28600 1.000 H91 H -5.69700 3.63500 0.15800 1.000 H92 H -5.97200 2.22000 1.20300 1.000 H93 H -11.48600 3.37300 -0.20400 1.000 H94 H 5.93900 2.10400 -0.52500 1.000 H95 H 1.51300 2.45500 1.59200 1.000 H96 H 0.09300 -2.90000 3.07800 1.000 H97 H 1.59400 -2.03900 2.66100 1.000 H98 H 1.10500 -1.89500 4.99500 1.000 H99 H 0.01600 -5.19600 -1.75900 1.000 H100 H -9.94100 4.90600 -1.35300 1.000 H101 H 7.69000 1.94400 -2.31500 1.000 H102 H 6.57000 0.95200 -3.27900 1.000 H103 H 6.41000 3.26900 -3.83600 1.000 H104 H 0.89700 3.88700 -1.03300 1.000 H105 H -1.11700 4.38800 0.15000 1.000 H106 H 0.48400 -6.89700 0.73200 1.000 H107 H 0.88700 -7.38300 -0.93300 1.000 H108 H 1.98900 -5.04800 0.49000 1.000 H109 H 2.80200 -6.44900 0.11200 1.000 H110 H -7.50800 4.57900 -1.15700 1.000