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13077N2.cif
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data_crystal
_cell_length_a 21.80000
_cell_length_b 21.80000
_cell_length_c 6.48000
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
C C 0.54027 0.87216 0.24083 0.0000000000
C C 0.21035 0.69676 0.24083 0.0000000000
C C 0.18266 0.74128 0.24083 0.0000000000
C C 0.22589 0.81325 0.24083 0.0000000000
C C 0.29619 0.84001 0.24083 0.0000000000
C C 0.06280 0.65358 0.24083 0.0000000000
C C -0.00514 0.64067 0.24083 0.0000000000
C C 0.96910 1.67864 0.24083 0.0000000000
C C 0.89799 1.66260 0.24083 0.0000000000
C C 0.84191 1.59228 0.24083 0.0000000000
C C 0.85912 1.53755 0.24083 0.0000000000
C C 0.51100 0.91811 0.24083 0.0000000000
C C 0.92993 1.55110 0.24083 0.0000000000
C C 0.80523 1.47008 0.24083 0.0000000000
C C 0.77456 1.34967 0.24083 0.0000000000
C C 0.70336 1.32313 0.24083 0.0000000000
C C 0.88404 1.71737 0.24083 0.0000000000
C C 0.79513 1.75025 0.24083 0.0000000000
C C 0.83894 1.82132 0.24083 0.0000000000
C C 0.67102 1.09096 0.24083 0.0000000000
C C 0.68833 1.20642 0.24083 0.0000000000
C C 0.76101 1.23523 0.24083 0.0000000000
C C 0.55313 0.99281 0.24083 0.0000000000
C C 0.64154 0.85903 0.24083 0.0000000000
C C 0.73847 0.83918 0.24083 0.0000000000
C C 0.69545 0.76661 0.24083 0.0000000000
C C 0.81116 0.86569 0.24083 0.0000000000
C C 0.66033 1.25206 0.24083 0.0000000000
C C 0.80344 1.30542 0.24083 0.0000000000
C C 0.72303 0.72298 0.24083 0.0000000000
C C 0.62740 1.02099 0.24083 0.0000000000
C C 0.66014 0.97777 0.24083 0.0000000000
C C 0.61514 0.90373 0.24083 0.0000000000
C C 0.44079 0.89255 0.24083 0.0000000000
C C 0.32626 0.79644 0.24083 0.0000000000
C C 0.28166 0.72390 0.24083 0.0000000000
H H 0.32942 0.89727 0.24083 0.0000000000
H H 0.72759 1.10807 0.24083 0.0000000000
H H 0.89640 1.84542 0.24083 0.0000000000
H H 0.92795 1.77162 0.24083 0.0000000000
H H 0.59081 1.11189 0.24083 0.0000000000
H H 0.74114 0.93763 0.24083 0.0000000000
H H 0.42190 0.79272 0.24083 0.0000000000
H H 0.08921 0.75387 0.24083 0.0000000000
H H 0.87880 1.44198 0.24083 0.0000000000
H H 0.78406 1.64507 0.24083 0.0000000000
H H 0.20185 0.84742 0.24083 0.0000000000
H H 0.42269 0.93180 0.24083 0.0000000000
H H 0.68932 1.66558 0.24083 0.0000000000
H H 0.86090 1.32852 0.24083 0.0000000000
H H 0.67814 1.35621 0.24083 0.0000000000
H H 0.75063 1.46022 0.24083 0.0000000000
H H 0.63829 0.74370 0.24083 0.0000000000
H H 0.60287 0.80277 0.24083 0.0000000000
H H 0.17811 0.63937 0.24083 0.0000000000
H H 0.07358 0.60907 0.24083 0.0000000000
H H 0.78505 1.20127 0.24083 0.0000000000
N N 0.39688 0.82479 0.24083 0.0000000000
N N 0.70949 0.88163 0.24083 0.0000000000
N N 0.64708 1.13591 0.24083 0.0000000000
N N 0.81887 1.70331 0.24083 0.0000000000
N N 0.82055 1.41939 0.24083 0.0000000000
N N 0.11274 0.71832 0.24083 0.0000000000
N N 0.30638 0.67343 0.24083 0.0000000000
N N 0.86090 0.93954 0.24083 0.0000000000
N N 0.58607 1.22846 0.24083 0.0000000000
O O 0.02829 0.76093 0.24083 0.0000000000
O O 0.83835 0.98147 0.24083 0.0000000000
O O 0.56757 1.27332 0.24083 0.0000000000
O O 0.54522 1.16495 0.24083 0.0000000000
O O 0.94546 1.50211 0.24083 0.0000000000
O O 0.77822 1.57789 0.24083 0.0000000000
O O 0.52554 1.03133 0.24083 0.0000000000
O O 0.72531 1.00432 0.24083 0.0000000000
O O 0.50269 0.80708 0.24083 0.0000000000
O O 0.37007 0.69531 0.24083 0.0000000000
O O 0.26248 0.61116 0.24083 0.0000000000
O O 0.92330 0.95675 0.24083 0.0000000000
C C 0.54027 0.87216 0.74084 0.0000000000
C C 0.21035 0.69676 0.74084 0.0000000000
C C 0.18266 0.74128 0.74084 0.0000000000
C C 0.22589 0.81325 0.74084 0.0000000000
C C 0.29619 0.84001 0.74084 0.0000000000
C C 0.06280 0.65358 0.74084 0.0000000000
C C -0.00514 0.64067 0.74084 0.0000000000
C C 0.96910 1.67864 0.74084 0.0000000000
C C 0.89799 1.66260 0.74084 0.0000000000
C C 0.84191 1.59228 0.74084 0.0000000000
C C 0.85912 1.53755 0.74084 0.0000000000
C C 0.51100 0.91811 0.74084 0.0000000000
C C 0.92993 1.55110 0.74084 0.0000000000
C C 0.80523 1.47008 0.74084 0.0000000000
C C 0.77456 1.34967 0.74084 0.0000000000
C C 0.70336 1.32313 0.74084 0.0000000000
C C 0.88404 1.71737 0.74084 0.0000000000
C C 0.79513 1.75025 0.74084 0.0000000000
C C 0.83894 1.82132 0.74084 0.0000000000
C C 0.67102 1.09096 0.74084 0.0000000000
C C 0.68833 1.20642 0.74084 0.0000000000
C C 0.76101 1.23523 0.74084 0.0000000000
C C 0.55313 0.99281 0.74084 0.0000000000
C C 0.64154 0.85903 0.74084 0.0000000000
C C 0.73847 0.83918 0.74084 0.0000000000
C C 0.69545 0.76661 0.74084 0.0000000000
C C 0.81116 0.86569 0.74084 0.0000000000
C C 0.66033 1.25206 0.74084 0.0000000000
C C 0.80344 1.30542 0.74084 0.0000000000
C C 0.72303 0.72298 0.74084 0.0000000000
C C 0.62740 1.02099 0.74084 0.0000000000
C C 0.66014 0.97777 0.74084 0.0000000000
C C 0.61514 0.90373 0.74084 0.0000000000
C C 0.44079 0.89255 0.74084 0.0000000000
C C 0.32626 0.79644 0.74084 0.0000000000
C C 0.28166 0.72390 0.74084 0.0000000000
H H 0.32942 0.89727 0.74084 0.0000000000
H H 0.72759 1.10807 0.74084 0.0000000000
H H 0.89640 1.84542 0.74084 0.0000000000
H H 0.92795 1.77162 0.74084 0.0000000000
H H 0.59081 1.11189 0.74084 0.0000000000
H H 0.74114 0.93763 0.74084 0.0000000000
H H 0.42190 0.79272 0.74084 0.0000000000
H H 0.08921 0.75387 0.74084 0.0000000000
H H 0.87880 1.44198 0.74084 0.0000000000
H H 0.78406 1.64507 0.74084 0.0000000000
H H 0.20185 0.84742 0.74084 0.0000000000
H H 0.42269 0.93180 0.74084 0.0000000000
H H 0.68932 1.66558 0.74084 0.0000000000
H H 0.86090 1.32852 0.74084 0.0000000000
H H 0.67814 1.35621 0.74084 0.0000000000
H H 0.75063 1.46022 0.74084 0.0000000000
H H 0.63829 0.74370 0.74084 0.0000000000
H H 0.60287 0.80277 0.74084 0.0000000000
H H 0.17811 0.63937 0.74084 0.0000000000
H H 0.07358 0.60907 0.74084 0.0000000000
H H 0.78505 1.20127 0.74084 0.0000000000
N N 0.39688 0.82479 0.74084 0.0000000000
N N 0.70949 0.88163 0.74084 0.0000000000
N N 0.64708 1.13591 0.74084 0.0000000000
N N 0.81887 1.70331 0.74084 0.0000000000
N N 0.82055 1.41939 0.74084 0.0000000000
N N 0.11274 0.71832 0.74084 0.0000000000
N N 0.30638 0.67343 0.74084 0.0000000000
N N 0.86090 0.93954 0.74084 0.0000000000
N N 0.58607 1.22846 0.74084 0.0000000000
O O 0.02829 0.76093 0.74084 0.0000000000
O O 0.83835 0.98147 0.74084 0.0000000000
O O 0.56757 1.27332 0.74084 0.0000000000
O O 0.54522 1.16495 0.74084 0.0000000000
O O 0.94546 1.50211 0.74084 0.0000000000
O O 0.77822 1.57789 0.74084 0.0000000000
O O 0.52554 1.03133 0.74084 0.0000000000
O O 0.72531 1.00432 0.74084 0.0000000000
O O 0.50269 0.80708 0.74084 0.0000000000
O O 0.37007 0.69531 0.74084 0.0000000000
O O 0.26248 0.61116 0.74084 0.0000000000
O O 0.92330 0.95675 0.74084 0.0000000000