# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'C3K' 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 0.08100 5.92500 -0.18900 1.000 N1 N -0.17600 4.49300 -0.39500 1.000 C2 C 0.86600 3.67400 0.24000 1.000 C3 C 0.51700 3.45800 1.71400 1.000 C4 C 0.95200 2.34100 -0.45700 1.000 O5 O 0.21800 2.09700 -1.39100 1.000 N6 N 1.84500 1.42000 -0.04300 1.000 C7 C 1.92800 0.12400 -0.72000 1.000 C8 C 0.58000 -0.54600 -0.68200 1.000 O9 O -0.04500 -0.66800 -1.71500 1.000 N10 N 0.05100 -1.01100 0.44800 1.000 C11 C 2.97400 -0.74600 -0.02100 1.000 C12 C 4.34100 -0.51900 -0.67000 1.000 N13 N 5.31900 -1.43800 -0.08200 1.000 C14 C 6.59900 -1.41700 -0.50200 1.000 O15 O 6.94200 -0.63800 -1.36600 1.000 C16 C 7.60600 -2.36300 0.10200 1.000 C17 C 8.97300 -2.13500 -0.54600 1.000 C18 C 3.04600 -0.37700 1.46500 1.000 C19 C 1.66300 0.04200 1.96100 1.000 C20 C 0.69600 -1.12200 1.76300 1.000 C21 C -0.42000 -1.08000 2.77400 1.000 C22 C -1.56600 -1.26300 2.16700 1.000 C23 C -1.32200 -1.48300 0.69000 1.000 C24 C -2.30200 -0.68000 -0.12600 1.000 O25 O -1.90400 0.20900 -0.84900 1.000 N26 N -3.62100 -0.95000 -0.05400 1.000 C27 C -4.57300 -0.16900 -0.84700 1.000 C28 C -5.97100 -0.66700 -0.58600 1.000 C29 C -6.72300 -0.11500 0.43400 1.000 C30 C -8.00500 -0.57200 0.67300 1.000 C31 C -8.53600 -1.58200 -0.10700 1.000 C32 C -7.78500 -2.13400 -1.12800 1.000 C33 C -6.50400 -1.67300 -1.37100 1.000 H34 H 0.09300 6.14100 0.87900 1.000 H35 H 1.04600 6.18700 -0.62400 1.000 H36 H -0.70500 6.50800 -0.66900 1.000 H37 H -0.25600 4.27800 -1.37700 1.000 H38 H 1.82600 4.18600 0.16600 1.000 H39 H 0.45500 4.42200 2.21800 1.000 H40 H -0.44300 2.94700 1.78900 1.000 H41 H 1.29000 2.85100 2.18500 1.000 H42 H 2.43200 1.61600 0.70400 1.000 H43 H 2.22200 0.27800 -1.75800 1.000 H44 H 2.69700 -1.79600 -0.12100 1.000 H45 H 4.26900 -0.70100 -1.74200 1.000 H46 H 4.65800 0.50900 -0.49600 1.000 H47 H 5.04500 -2.06100 0.60900 1.000 H48 H 7.67700 -2.18000 1.17500 1.000 H49 H 7.28800 -3.39100 -0.07100 1.000 H50 H 8.90100 -2.31700 -1.61800 1.000 H51 H 9.29000 -1.10700 -0.37300 1.000 H52 H 9.70000 -2.81900 -0.10900 1.000 H53 H 3.39000 -1.23900 2.03700 1.000 H54 H 3.74500 0.44900 1.60000 1.000 H55 H 1.71600 0.29700 3.01900 1.000 H56 H 1.31800 0.90700 1.39300 1.000 H57 H 1.22700 -2.07000 1.83600 1.000 H58 H -0.29400 -0.92400 3.83600 1.000 H59 H -2.53400 -1.25900 2.64600 1.000 H60 H -1.40600 -2.54200 0.44700 1.000 H61 H -3.93900 -1.66100 0.52400 1.000 H62 H -4.50300 0.88200 -0.56700 1.000 H63 H -4.34000 -0.27900 -1.90600 1.000 H64 H -6.30800 0.67400 1.04400 1.000 H65 H -8.59200 -0.14000 1.47100 1.000 H66 H -9.53800 -1.93900 0.08000 1.000 H67 H -8.19900 -2.92300 -1.73700 1.000 H68 H -5.91700 -2.10400 -2.16800 1.000