# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'C3A' 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 9.76700 0.82500 2.44200 1.000 C1 C 6.57900 -0.04900 0.80900 1.000 C2 C 10.93500 0.25100 2.59200 1.000 C3 C 8.90200 0.47600 1.25800 1.000 O4 O 7.53400 0.27300 1.70100 1.000 O5 O 6.86100 -0.17200 -0.36600 1.000 C6 C 4.27000 -0.58900 0.24900 1.000 C7 C 3.71800 0.68600 -0.39200 1.000 N8 N 5.30900 -0.23700 1.22000 1.000 C9 C 4.82100 1.36500 -1.20700 1.000 C10 C 4.27000 2.64000 -1.84800 1.000 C11 C 5.34300 3.31600 -2.73200 1.000 C12 C 5.17800 4.82600 -2.48000 1.000 N13 N 4.05500 4.98800 -1.53200 1.000 C14 C 3.97600 3.71300 -0.77000 1.000 C15 C 3.15500 -1.32100 0.95100 1.000 O16 O 3.02600 -1.22200 2.14800 1.000 C17 C 2.21800 -2.16100 0.17300 1.000 N18 N 2.24000 -2.35700 -1.12000 1.000 O19 O 1.33600 -3.09700 -1.44500 1.000 C20 C 0.62900 -3.45700 -0.36800 1.000 C21 C -0.57200 -4.36700 -0.35000 1.000 C22 C -1.82500 -3.54800 -0.52800 1.000 C23 C -2.48300 -3.04600 0.58000 1.000 C24 C -3.62700 -2.29200 0.42400 1.000 C25 C -4.12700 -2.04500 -0.85600 1.000 C26 C -3.46200 -2.55900 -1.96900 1.000 C27 C -2.31500 -3.30700 -1.79900 1.000 C28 C -5.35600 -1.24200 -1.03000 1.000 O29 O -5.78900 -1.02800 -2.14600 1.000 N30 N -5.99700 -0.74700 0.04700 1.000 C31 C -7.21500 0.04900 -0.12600 1.000 C32 C -8.09700 -0.01600 1.13900 1.000 C33 C -8.72500 1.35700 1.25500 1.000 C34 C -9.82100 1.78300 1.98500 1.000 C35 C -10.21700 3.10500 1.93600 1.000 C36 C -9.51700 4.00700 1.15600 1.000 C37 C -8.42300 3.58300 0.42700 1.000 C38 C -8.02500 2.25800 0.47500 1.000 C39 C -6.87900 1.55300 -0.21900 1.000 N40 N 1.18000 -2.87600 0.66700 1.000 H41 H 9.42400 1.54800 3.16700 1.000 H42 H 11.55500 0.50100 3.44100 1.000 H43 H 11.27600 -0.47600 1.87000 1.000 H44 H 8.93300 1.28900 0.53400 1.000 H45 H 9.27300 -0.43800 0.79500 1.000 H46 H 4.69500 -1.22900 -0.52300 1.000 H47 H 2.88500 0.43300 -1.04700 1.000 H48 H 3.37300 1.36500 0.38800 1.000 H49 H 5.08400 -0.14000 2.15800 1.000 H50 H 5.65400 1.61900 -0.55200 1.000 H51 H 5.16600 0.68600 -1.98700 1.000 H52 H 3.37300 2.42200 -2.42900 1.000 H53 H 6.33900 2.98900 -2.43400 1.000 H54 H 5.16700 3.08700 -3.78300 1.000 H55 H 6.09200 5.23200 -2.04500 1.000 H56 H 4.95100 5.33700 -3.41600 1.000 H57 H 4.33000 5.70300 -0.87500 1.000 H58 H 2.98100 3.57900 -0.34700 1.000 H59 H 4.73500 3.68500 0.01300 1.000 H60 H -0.49200 -5.09000 -1.16100 1.000 H61 H -0.61500 -4.89300 0.60400 1.000 H62 H -2.09500 -3.23800 1.57000 1.000 H63 H -4.13800 -1.89700 1.29000 1.000 H64 H -3.84300 -2.37100 -2.96200 1.000 H65 H -1.79900 -3.70500 -2.66000 1.000 H66 H -5.65100 -0.91700 0.93700 1.000 H67 H -7.77000 -0.28200 -1.00400 1.000 H68 H -8.86900 -0.77600 1.02200 1.000 H69 H -7.48600 -0.22800 2.01600 1.000 H70 H -10.36900 1.07900 2.59400 1.000 H71 H -11.07300 3.43500 2.50700 1.000 H72 H -9.82600 5.04100 1.11600 1.000 H73 H -7.87700 4.28800 -0.18200 1.000 H74 H -5.94000 1.76300 0.29300 1.000 H75 H -6.82000 1.86300 -1.26200 1.000