# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'CTA' 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 2.12700 -2.52300 0.58500 1.000 C1 C 2.24800 -1.83000 -0.71200 1.000 C2 C 1.82500 -2.44200 -1.81200 1.000 C3 C 1.90000 -1.82000 -3.17900 1.000 N4 N 0.63400 -1.11900 -3.46900 1.000 C5 C 0.03900 -0.41800 -2.47500 1.000 C6 C -1.45000 -0.16300 -2.54200 1.000 N7 N -1.89800 0.22100 -1.18000 1.000 C8 C -3.07000 0.91100 -1.11100 1.000 C9 C -3.48900 1.57900 0.15300 1.000 C10 C -2.54900 1.83200 1.29400 1.000 N11 N -2.27800 0.58300 2.03100 1.000 C12 C -2.09300 0.71800 3.37600 1.000 C13 C -1.87600 -0.50000 4.23300 1.000 C14 C -2.41300 -0.22900 5.66000 1.000 C15 C -1.14900 -0.30600 6.56100 1.000 C16 C -0.04000 0.11300 5.54300 1.000 N17 N -0.42700 -0.75800 4.39300 1.000 C18 C 0.34400 -1.59200 3.68400 1.000 C19 C 1.79100 -1.80800 4.04300 1.000 C20 C 2.47000 -2.65400 2.96300 1.000 N21 N 2.54900 -1.87000 1.71000 1.000 O22 O 1.67400 -3.64600 0.64600 1.000 C23 C 3.08900 -0.87100 -3.29800 1.000 C24 C 3.11900 -0.27500 -4.68200 1.000 C25 C 2.44600 0.90300 -4.94100 1.000 C26 C 2.47200 1.45100 -6.20900 1.000 C27 C 3.17400 0.81600 -7.22300 1.000 C28 C 3.84900 -0.36600 -6.96100 1.000 C29 C 3.82400 -0.90700 -5.69000 1.000 O30 O 3.20100 1.35300 -8.47200 1.000 O31 O 0.66000 -0.00300 -1.52300 1.000 C32 C -2.16600 -1.44000 -2.98500 1.000 C33 C -3.65000 -1.18700 -3.05100 1.000 C34 C -4.22300 -0.73400 -4.22500 1.000 C35 C -5.58400 -0.50200 -4.28600 1.000 C36 C -6.37300 -0.72200 -3.17300 1.000 C37 C -5.80100 -1.17500 -1.99900 1.000 C38 C -4.44000 -1.41200 -1.93900 1.000 O39 O -3.77900 1.02000 -2.10100 1.000 O40 O -4.65100 1.92700 0.26200 1.000 C41 C -1.24600 2.45300 0.79200 1.000 C42 C -0.32400 2.73500 1.98000 1.000 C43 C 0.98000 3.35600 1.47700 1.000 N44 N 1.86300 3.62500 2.61500 1.000 C45 C 3.10000 4.18700 2.40700 1.000 N46 N 3.92900 4.44000 3.47400 1.000 N47 N 3.48800 4.48000 1.19700 1.000 O48 O -2.11100 1.82300 3.88400 1.000 O49 O -0.13200 -2.19000 2.74100 1.000 N50 N 1.87600 -2.51300 5.32600 1.000 C51 C 2.93100 -2.30700 6.13900 1.000 O52 O 3.81000 -1.53900 5.81000 1.000 H53 H 2.67700 -0.84200 -0.73900 1.000 H54 H 1.40800 -3.44100 -1.71700 1.000 H55 H 2.02300 -2.62500 -3.91800 1.000 H56 H 0.24200 -1.15500 -4.36300 1.000 H57 H -1.65200 0.64200 -3.24500 1.000 H58 H -1.38800 -0.02700 -0.39100 1.000 H59 H -3.02700 2.54400 1.98300 1.000 H60 H -2.23200 -0.28000 1.59500 1.000 H61 H -2.36900 -1.36600 3.80900 1.000 H62 H -2.86500 0.75800 5.72000 1.000 H63 H -3.12800 -0.99900 5.94600 1.000 H64 H -1.21000 0.40400 7.38300 1.000 H65 H -0.98500 -1.31900 6.92100 1.000 H66 H -0.12500 1.16600 5.28700 1.000 H67 H 0.94800 -0.12900 5.91900 1.000 H68 H 2.29800 -0.84700 4.12000 1.000 H69 H 3.47900 -2.91500 3.29300 1.000 H70 H 1.90000 -3.56900 2.80300 1.000 H71 H 2.87900 -0.95600 1.68200 1.000 H72 H 2.99200 -0.07300 -2.56200 1.000 H73 H 4.01200 -1.42100 -3.11900 1.000 H74 H 1.89900 1.39700 -4.15200 1.000 H75 H 1.94500 2.37200 -6.41100 1.000 H76 H 4.39600 -0.86300 -7.74900 1.000 H77 H 4.35000 -1.82800 -5.48500 1.000 H78 H 3.96500 1.94500 -8.50500 1.000 H79 H -1.80400 -1.73700 -3.96900 1.000 H80 H -1.96500 -2.23600 -2.26800 1.000 H81 H -3.60600 -0.56200 -5.09500 1.000 H82 H -6.03100 -0.14800 -5.20300 1.000 H83 H -7.43600 -0.54000 -3.22000 1.000 H84 H -6.41700 -1.34700 -1.12900 1.000 H85 H -3.99300 -1.76600 -1.02200 1.000 H86 H -1.46400 3.38600 0.27300 1.000 H87 H -0.75500 1.76200 0.10700 1.000 H88 H -0.10500 1.80100 2.50000 1.000 H89 H -0.81500 3.42500 2.66500 1.000 H90 H 0.76100 4.28900 0.95800 1.000 H91 H 1.47100 2.66500 0.79200 1.000 H92 H 1.57400 3.40700 3.51500 1.000 H93 H 4.80200 4.83700 3.32800 1.000 H94 H 3.63800 4.22600 4.37500 1.000 H95 H 2.90300 4.30200 0.44400 1.000 H96 H 1.17300 -3.12700 5.58900 1.000 H97 H 2.99400 -2.82600 7.08400 1.000