# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'IXN' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S0 S 8.08600 2.61300 -0.28900 1.000 N1 N -0.88000 -2.84100 -0.52300 1.000 C2 C -1.05900 -1.55900 -0.81000 1.000 N3 N -0.07100 -0.68300 -0.77300 1.000 C4 C 1.15800 -1.06200 -0.44000 1.000 C5 C 1.39700 -2.41100 -0.12700 1.000 C6 C 0.31500 -3.30800 -0.18000 1.000 N7 N 0.49200 -4.64700 0.11800 1.000 N8 N 2.71300 -2.52500 0.17200 1.000 C9 C 3.28400 -1.36000 0.06500 1.000 N10 N 2.36600 -0.42400 -0.31000 1.000 O11 O 8.19100 -0.09600 -1.02900 1.000 C12 C 2.62300 1.00100 -0.53400 1.000 O13 O 8.93400 2.47000 -1.42100 1.000 C14 C 8.65800 -1.10000 1.02600 1.000 C15 C 2.30400 1.82000 0.74200 1.000 O16 O 0.92100 2.17700 0.78600 1.000 C17 C 8.39500 0.06400 0.15900 1.000 O18 O 8.10400 3.75500 0.55700 1.000 C19 C 8.67400 -2.39300 0.48400 1.000 O20 O 8.44800 -2.57900 -0.84100 1.000 C21 C 3.19200 3.07400 0.55300 1.000 O22 O 2.42700 4.15200 0.01200 1.000 N23 N -2.33600 -1.12000 -1.16500 1.000 N24 N -2.71400 0.18900 -1.50000 1.000 N25 N -3.97400 0.18400 -1.76500 1.000 C26 C -4.46300 -1.04900 -1.62800 1.000 C27 C -3.46500 -1.88000 -1.26100 1.000 C28 C -5.89800 -1.45100 -1.85200 1.000 C29 C -6.81200 -0.58300 -0.98400 1.000 C30 C 8.92200 -3.48000 1.30800 1.000 C31 C 4.27300 2.62300 -0.44900 1.000 O32 O 4.03200 1.23700 -0.74300 1.000 C33 C -8.26900 -0.99100 -1.21200 1.000 C34 C -9.18300 -0.12300 -0.34500 1.000 C35 C -10.64000 -0.53100 -0.57200 1.000 C36 C -11.55400 0.33700 0.29500 1.000 C37 C -13.01100 -0.07100 0.06800 1.000 C38 C -13.92500 0.79700 0.93500 1.000 C39 C -15.38200 0.38900 0.70800 1.000 C40 C 9.15200 -3.28900 2.65600 1.000 C41 C 5.66100 2.78900 0.17300 1.000 O42 O 6.65900 2.48000 -0.80200 1.000 C43 C 9.13700 -2.01300 3.19500 1.000 C44 C 8.89800 -0.92000 2.39000 1.000 N45 N 8.38100 1.30600 0.68400 1.000 C46 C -16.29600 1.25700 1.57500 1.000 C47 C -17.75300 0.84900 1.34800 1.000 C48 C -18.66700 1.71700 2.21500 1.000 H49 H -0.26100 -5.25700 0.07800 1.000 H50 H 1.37000 -4.97700 0.36700 1.000 H51 H 4.33000 -1.16400 0.24700 1.000 H52 H 2.04000 1.36600 -1.38000 1.000 H53 H 2.59100 1.27100 1.63900 1.000 H54 H 0.67200 2.69100 1.56700 1.000 H55 H 9.24800 -2.55600 -1.38300 1.000 H56 H 3.64600 3.36600 1.50000 1.000 H57 H 1.69600 4.43800 0.57700 1.000 H58 H -3.54600 -2.94000 -1.07300 1.000 H59 H -6.15400 -1.31200 -2.90200 1.000 H60 H -6.02800 -2.49900 -1.58100 1.000 H61 H -6.55500 -0.72200 0.06600 1.000 H62 H -6.68200 0.46500 -1.25500 1.000 H63 H 8.93500 -4.47800 0.89500 1.000 H64 H 4.20200 3.21500 -1.36100 1.000 H65 H -8.52500 -0.85200 -2.26200 1.000 H66 H -8.39900 -2.03900 -0.94200 1.000 H67 H -8.92600 -0.26200 0.70600 1.000 H68 H -9.05200 0.92500 -0.61500 1.000 H69 H -10.89600 -0.39200 -1.62200 1.000 H70 H -10.77000 -1.57900 -0.30200 1.000 H71 H -11.29700 0.19800 1.34500 1.000 H72 H -11.42400 1.38500 0.02500 1.000 H73 H -13.26700 0.06800 -0.98200 1.000 H74 H -13.14100 -1.11900 0.33800 1.000 H75 H -13.66800 0.65800 1.98500 1.000 H76 H -13.79400 1.84500 0.66500 1.000 H77 H -15.63800 0.52800 -0.34300 1.000 H78 H -15.51200 -0.65900 0.97800 1.000 H79 H 9.34400 -4.13900 3.29400 1.000 H80 H 5.78700 3.81800 0.50900 1.000 H81 H 5.76100 2.11400 1.02300 1.000 H82 H 9.31800 -1.87400 4.25100 1.000 H83 H 8.88800 0.07200 2.81400 1.000 H84 H 8.54400 1.43300 1.63200 1.000 H85 H -16.03900 1.11800 2.62500 1.000 H86 H -16.16500 2.30500 1.30500 1.000 H87 H -18.00900 0.98800 0.29700 1.000 H88 H -17.88300 -0.19900 1.61800 1.000 H89 H -19.70500 1.42600 2.05300 1.000 H90 H -18.41000 1.57800 3.26500 1.000 H91 H -18.53600 2.76500 1.94400 1.000