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11030N2.cif
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data_crystal
_cell_length_a 25.41700
_cell_length_b 25.41700
_cell_length_c 12.37700
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_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 0.30600 0.00800 0.23600 0.0000000000
C C 0.28300 0.03400 0.32300 0.0000000000
C C 0.22800 0.03300 0.33900 0.0000000000
C C 0.46600 0.04300 0.14800 0.0000000000
C C 0.19500 0.00900 0.26500 0.0000000000
C C 0.13700 0.00700 0.28200 0.0000000000
N N 0.35900 0.01100 0.22400 0.0000000000
C C 0.21800 0.98300 0.16900 0.0000000000
C C 0.27200 0.98000 0.15700 0.0000000000
C C 0.38900 0.98300 0.15400 0.0000000000
C C 0.48000 0.94900 0.14600 0.0000000000
C C 0.44500 0.99200 0.14800 0.0000000000
N N 0.05900 0.94500 0.28700 0.0000000000
C C 0.11200 0.95500 0.28800 0.0000000000
C C 0.14000 0.90800 0.29000 0.0000000000
C C 0.05500 0.89200 0.28600 0.0000000000
C C 0.10400 0.86800 0.28600 0.0000000000
H H 0.30748 0.05446 0.38106 0.0000000000
H H 0.21168 0.05215 0.40924 0.0000000000
H H 0.44006 0.07681 0.14793 0.0000000000
H H 0.19275 0.96414 0.11013 0.0000000000
H H 0.28877 0.95845 0.09036 0.0000000000
H H 0.37975 0.94036 0.16185 0.0000000000
H H 0.46527 0.90901 0.14546 0.0000000000
H H 0.18223 0.90285 0.29183 0.0000000000
H H 0.11385 0.82672 0.28198 0.0000000000
H H 0.97193 0.97057 0.71924 0.0000000000
C C 0.99200 0.30600 0.23600 0.0000000000
C C 0.96600 0.28300 0.32300 0.0000000000
C C 0.96700 0.22800 0.33900 0.0000000000
C C 0.95700 0.46600 0.14800 0.0000000000
C C 0.99100 0.19500 0.26500 0.0000000000
C C 0.99300 0.13700 0.28200 0.0000000000
N N 0.98900 0.35900 0.22400 0.0000000000
C C 0.01700 0.21800 0.16900 0.0000000000
C C 0.02000 0.27200 0.15700 0.0000000000
C C 0.01700 0.38900 0.15400 0.0000000000
C C 0.05100 0.48000 0.14600 0.0000000000
C C 0.00800 0.44500 0.14800 0.0000000000
N N 0.05500 0.05900 0.28700 0.0000000000
C C 0.04500 0.11200 0.28800 0.0000000000
C C 0.09200 0.14000 0.29000 0.0000000000
C C 0.10800 0.05500 0.28600 0.0000000000
C C 0.13200 0.10400 0.28600 0.0000000000
H H 0.94554 0.30748 0.38106 0.0000000000
H H 0.94785 0.21168 0.40924 0.0000000000
H H 0.92319 0.44006 0.14793 0.0000000000
H H 0.03586 0.19275 0.11013 0.0000000000
H H 0.04155 0.28877 0.09036 0.0000000000
H H 0.05964 0.37975 0.16185 0.0000000000
H H 0.09099 0.46527 0.14546 0.0000000000
H H 0.09715 0.18223 0.29183 0.0000000000
H H 0.17328 0.11385 0.28198 0.0000000000
C C 0.69400 0.99200 0.76400 0.0000000000
C C 0.71700 0.96600 0.67700 0.0000000000
C C 0.77200 0.96700 0.66100 0.0000000000
C C 0.53400 0.95700 0.85200 0.0000000000
C C 0.80500 0.99100 0.73500 0.0000000000
C C 0.86300 0.99300 0.71800 0.0000000000
N N 0.64100 0.98900 0.77600 0.0000000000
C C 0.78200 0.01700 0.83100 0.0000000000
C C 0.72800 0.02000 0.84300 0.0000000000
C C 0.61100 0.01700 0.84600 0.0000000000
C C 0.52000 0.05100 0.85400 0.0000000000
C C 0.55500 0.00800 0.85200 0.0000000000
N N 0.94100 0.05500 0.71300 0.0000000000
C C 0.88800 0.04500 0.71200 0.0000000000
C C 0.86000 0.09200 0.71000 0.0000000000
C C 0.94500 0.10800 0.71400 0.0000000000
C C 0.89600 0.13200 0.71400 0.0000000000
H H 0.69252 0.94554 0.61894 0.0000000000
H H 0.78832 0.94785 0.59076 0.0000000000
H H 0.55994 0.92319 0.85207 0.0000000000
H H 0.80725 0.03586 0.88987 0.0000000000
H H 0.71123 0.04155 0.90964 0.0000000000
H H 0.62025 0.05964 0.83815 0.0000000000
H H 0.53473 0.09099 0.85454 0.0000000000
H H 0.81777 0.09715 0.70817 0.0000000000
H H 0.88615 0.17328 0.71802 0.0000000000
H H 0.02807 0.02943 0.28076 0.0000000000
C C 0.00800 0.69400 0.76400 0.0000000000
C C 0.03400 0.71700 0.67700 0.0000000000
C C 0.03300 0.77200 0.66100 0.0000000000
C C 0.04300 0.53400 0.85200 0.0000000000
C C 0.00900 0.80500 0.73500 0.0000000000
C C 0.00700 0.86300 0.71800 0.0000000000
N N 0.01100 0.64100 0.77600 0.0000000000
C C 0.98300 0.78200 0.83100 0.0000000000
C C 0.98000 0.72800 0.84300 0.0000000000
C C 0.98300 0.61100 0.84600 0.0000000000
C C 0.94900 0.52000 0.85400 0.0000000000
C C 0.99200 0.55500 0.85200 0.0000000000
N N 0.94500 0.94100 0.71300 0.0000000000
C C 0.95500 0.88800 0.71200 0.0000000000
C C 0.90800 0.86000 0.71000 0.0000000000
C C 0.89200 0.94500 0.71400 0.0000000000
C C 0.86800 0.89600 0.71400 0.0000000000
H H 0.05446 0.69252 0.61894 0.0000000000
H H 0.05215 0.78832 0.59076 0.0000000000
H H 0.07681 0.55994 0.85207 0.0000000000
H H 0.96414 0.80725 0.88987 0.0000000000
H H 0.95845 0.71123 0.90964 0.0000000000
H H 0.94036 0.62025 0.83815 0.0000000000
H H 0.90901 0.53473 0.85454 0.0000000000
H H 0.90285 0.81777 0.70817 0.0000000000
H H 0.82672 0.88615 0.71802 0.0000000000
C C 0.69400 0.99200 0.23600 0.0000000000
C C 0.71700 0.96600 0.32300 0.0000000000
C C 0.77200 0.96700 0.33900 0.0000000000
C C 0.53400 0.95700 0.14800 0.0000000000
C C 0.80500 0.99100 0.26500 0.0000000000
C C 0.86300 0.99300 0.28200 0.0000000000
N N 0.64100 0.98900 0.22400 0.0000000000
C C 0.78200 0.01700 0.16900 0.0000000000
C C 0.72800 0.02000 0.15700 0.0000000000
C C 0.61100 0.01700 0.15400 0.0000000000
C C 0.52000 0.05100 0.14600 0.0000000000
C C 0.55500 0.00800 0.14800 0.0000000000
N N 0.94100 0.05500 0.28700 0.0000000000
C C 0.88800 0.04500 0.28800 0.0000000000
C C 0.86000 0.09200 0.29000 0.0000000000
C C 0.94500 0.10800 0.28600 0.0000000000
C C 0.89600 0.13200 0.28600 0.0000000000
H H 0.69252 0.94554 0.38106 0.0000000000
H H 0.78832 0.94785 0.40924 0.0000000000
H H 0.55994 0.92319 0.14793 0.0000000000
H H 0.80725 0.03586 0.11013 0.0000000000
H H 0.71123 0.04155 0.09036 0.0000000000
H H 0.62025 0.05964 0.16185 0.0000000000
H H 0.53473 0.09099 0.14546 0.0000000000
H H 0.81777 0.09715 0.29183 0.0000000000
H H 0.88615 0.17328 0.28198 0.0000000000
H H 0.02807 0.02943 0.71924 0.0000000000
C C 0.00800 0.69400 0.23600 0.0000000000
C C 0.03400 0.71700 0.32300 0.0000000000
C C 0.03300 0.77200 0.33900 0.0000000000
C C 0.04300 0.53400 0.14800 0.0000000000
C C 0.00900 0.80500 0.26500 0.0000000000
C C 0.00700 0.86300 0.28200 0.0000000000
N N 0.01100 0.64100 0.22400 0.0000000000
C C 0.98300 0.78200 0.16900 0.0000000000
C C 0.98000 0.72800 0.15700 0.0000000000
C C 0.98300 0.61100 0.15400 0.0000000000
C C 0.94900 0.52000 0.14600 0.0000000000
C C 0.99200 0.55500 0.14800 0.0000000000
N N 0.94500 0.94100 0.28700 0.0000000000
C C 0.95500 0.88800 0.28800 0.0000000000
C C 0.90800 0.86000 0.29000 0.0000000000
C C 0.89200 0.94500 0.28600 0.0000000000
C C 0.86800 0.89600 0.28600 0.0000000000
H H 0.05446 0.69252 0.38106 0.0000000000
H H 0.05215 0.78832 0.40924 0.0000000000
H H 0.07681 0.55994 0.14793 0.0000000000
H H 0.96414 0.80725 0.11013 0.0000000000
H H 0.95845 0.71123 0.09036 0.0000000000
H H 0.94036 0.62025 0.16185 0.0000000000
H H 0.90901 0.53473 0.14546 0.0000000000
H H 0.90285 0.81777 0.29183 0.0000000000
H H 0.82672 0.88615 0.28198 0.0000000000
C C 0.30600 0.00800 0.76400 0.0000000000
C C 0.28300 0.03400 0.67700 0.0000000000
C C 0.22800 0.03300 0.66100 0.0000000000
C C 0.46600 0.04300 0.85200 0.0000000000
C C 0.19500 0.00900 0.73500 0.0000000000
C C 0.13700 0.00700 0.71800 0.0000000000
N N 0.35900 0.01100 0.77600 0.0000000000
C C 0.21800 0.98300 0.83100 0.0000000000
C C 0.27200 0.98000 0.84300 0.0000000000
C C 0.38900 0.98300 0.84600 0.0000000000
C C 0.48000 0.94900 0.85400 0.0000000000
C C 0.44500 0.99200 0.85200 0.0000000000
N N 0.05900 0.94500 0.71300 0.0000000000
C C 0.11200 0.95500 0.71200 0.0000000000
C C 0.14000 0.90800 0.71000 0.0000000000
C C 0.05500 0.89200 0.71400 0.0000000000
C C 0.10400 0.86800 0.71400 0.0000000000
H H 0.30748 0.05446 0.61894 0.0000000000
H H 0.21168 0.05215 0.59076 0.0000000000
H H 0.44006 0.07681 0.85207 0.0000000000
H H 0.19275 0.96414 0.88987 0.0000000000
H H 0.28877 0.95845 0.90964 0.0000000000
H H 0.37975 0.94036 0.83815 0.0000000000
H H 0.46527 0.90901 0.85454 0.0000000000
H H 0.18223 0.90285 0.70817 0.0000000000
H H 0.11385 0.82672 0.71802 0.0000000000
H H 0.97193 0.97057 0.28076 0.0000000000
C C 0.99200 0.30600 0.76400 0.0000000000
C C 0.96600 0.28300 0.67700 0.0000000000
C C 0.96700 0.22800 0.66100 0.0000000000
C C 0.95700 0.46600 0.85200 0.0000000000
C C 0.99100 0.19500 0.73500 0.0000000000
C C 0.99300 0.13700 0.71800 0.0000000000
N N 0.98900 0.35900 0.77600 0.0000000000
C C 0.01700 0.21800 0.83100 0.0000000000
C C 0.02000 0.27200 0.84300 0.0000000000
C C 0.01700 0.38900 0.84600 0.0000000000
C C 0.05100 0.48000 0.85400 0.0000000000
C C 0.00800 0.44500 0.85200 0.0000000000
N N 0.05500 0.05900 0.71300 0.0000000000
C C 0.04500 0.11200 0.71200 0.0000000000
C C 0.09200 0.14000 0.71000 0.0000000000
C C 0.10800 0.05500 0.71400 0.0000000000
C C 0.13200 0.10400 0.71400 0.0000000000
H H 0.94554 0.30748 0.61894 0.0000000000
H H 0.94785 0.21168 0.59076 0.0000000000
H H 0.92319 0.44006 0.85207 0.0000000000
H H 0.03586 0.19275 0.88987 0.0000000000
H H 0.04155 0.28877 0.90964 0.0000000000
H H 0.05964 0.37975 0.83815 0.0000000000
H H 0.09099 0.46527 0.85454 0.0000000000
H H 0.09715 0.18223 0.70817 0.0000000000
H H 0.17328 0.11385 0.71802 0.0000000000