# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'CBN' 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 2.41100 1.28200 8.51700 1.000 C1 C -0.13300 1.98300 4.57800 1.000 C2 C 2.02100 3.11800 5.12500 1.000 C3 C 1.17300 1.27400 6.58500 1.000 C4 C 0.39400 -0.04500 6.59700 1.000 C5 C 1.05400 -1.01300 5.60800 1.000 C6 C 1.16200 -0.33200 4.24100 1.000 C7 C 1.27300 1.78400 5.14500 1.000 Cl8 Cl 2.79100 -2.92400 1.12300 1.000 C9 C 1.57300 -0.69700 2.07200 1.000 C10 C 2.01500 -1.38100 0.95100 1.000 C11 C 1.83100 -0.83100 -0.31000 1.000 C12 C 2.08900 -0.97600 -2.64400 1.000 C13 C 1.47400 0.27200 -2.85400 1.000 C14 C 1.02000 0.99700 -1.76900 1.000 C15 C 1.20500 0.42100 -0.43000 1.000 C16 C 0.77000 1.10100 0.71100 1.000 C17 C 0.95400 0.54400 1.94400 1.000 C18 C 0.64800 0.06400 -5.08100 1.000 C19 C 0.58400 0.54000 -6.47600 1.000 C20 C -0.10800 -0.19900 -7.43700 1.000 C21 C -0.17000 0.25000 -8.73800 1.000 C22 C 0.46500 1.43300 -9.09600 1.000 C23 C 1.16000 2.16900 -8.14400 1.000 C24 C 1.22200 1.72900 -6.84100 1.000 C25 C -0.92200 -0.54300 -9.77400 1.000 C26 C -2.35600 -0.08100 -9.81800 1.000 C27 C -3.32200 -0.91100 -9.51000 1.000 C28 C -4.75800 -0.50100 -9.70700 1.000 C29 C -2.99600 -2.27400 -8.95800 1.000 N30 N 1.32200 0.77700 -4.15600 1.000 O31 O 2.48600 1.06000 7.10700 1.000 O32 O -0.98100 0.19700 6.20200 1.000 O33 O 1.97700 0.83300 4.34500 1.000 O34 O 1.74900 -1.23800 3.30500 1.000 O35 O 0.42300 2.20100 -1.93400 1.000 O36 O 2.25000 -1.48600 -1.41300 1.000 O37 O 2.48700 -1.61000 -3.60600 1.000 O38 O 0.09200 -0.96900 -4.76500 1.000 O39 O 0.40700 1.87000 -10.38000 1.000 C40 C -5.57500 -0.48100 6.07400 1.000 C41 C -4.46200 -1.05900 6.69200 1.000 C42 C -3.35700 -0.33900 6.28500 1.000 N43 N -3.79700 0.64600 5.43100 1.000 C44 C -5.13800 0.55000 5.31200 1.000 C45 C -6.00900 1.44500 4.46900 1.000 C46 C -1.96900 -0.58400 6.68300 1.000 O47 O -1.70700 -1.49300 7.44900 1.000 O48 O 0.26000 -2.19500 5.49400 1.000 H49 H 3.39400 1.12900 8.96200 1.000 H50 H 2.08100 2.30400 8.70600 1.000 H51 H 1.70000 0.58400 8.95800 1.000 H52 H -0.65100 1.02400 4.54400 1.000 H53 H -0.68800 2.67200 5.21400 1.000 H54 H -0.06400 2.39400 3.57100 1.000 H55 H 2.08700 3.48300 4.10000 1.000 H56 H 1.48400 3.84500 5.73600 1.000 H57 H 3.02400 2.97800 5.52600 1.000 H58 H 0.65300 2.01100 7.19700 1.000 H59 H 0.41700 -0.47400 7.59900 1.000 H60 H 2.05000 -1.27500 5.96400 1.000 H61 H 0.16700 -0.05000 3.89700 1.000 H62 H 0.29000 2.06300 0.61800 1.000 H63 H 0.61700 1.06900 2.82600 1.000 H64 H -0.60200 -1.11800 -7.15900 1.000 H65 H 1.65300 3.08800 -8.42700 1.000 H66 H 1.76200 2.30100 -6.10200 1.000 H67 H -0.46200 -0.39400 -10.75100 1.000 H68 H -0.89000 -1.60100 -9.51500 1.000 H69 H -2.58700 0.93400 -10.10400 1.000 H70 H -5.41400 -1.31600 -9.39800 1.000 H71 H -4.97000 0.38300 -9.10700 1.000 H72 H -4.93100 -0.27600 -10.76000 1.000 H73 H -1.92100 -2.35200 -8.79300 1.000 H74 H -3.51900 -2.41800 -8.01200 1.000 H75 H -3.31100 -3.03900 -9.66800 1.000 H76 H 1.70200 1.63800 -4.39000 1.000 H77 H 0.33500 2.34100 -2.88700 1.000 H78 H 1.16500 1.48600 -10.84100 1.000 H79 H -6.60000 -0.80300 6.18200 1.000 H80 H -4.46600 -1.90400 7.36400 1.000 H81 H -3.23600 1.30200 4.98800 1.000 H82 H -5.55700 2.43500 4.40400 1.000 H83 H -6.10200 1.02200 3.46800 1.000 H84 H -6.99600 1.52400 4.92300 1.000 H85 H 0.71000 -2.77400 4.86400 1.000