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14031N2.cif
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data_crystal
_cell_length_a 52.20000
_cell_length_b 52.20000
_cell_length_c 6.50000
_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 0.91869 0.94657 0.03257 0.0000000000
N N 0.69911 0.86431 0.19775 0.0000000000
C C 0.72868 0.87772 0.17325 0.0000000000
C C 0.74326 0.89757 0.34831 0.0000000000
C C 0.72211 0.89562 0.47048 0.0000000000
C C 0.82287 0.93458 -0.02196 0.0000000000
C C 0.79196 0.91915 -0.02825 0.0000000000
C C 0.94501 0.99950 0.02709 0.0000000000
C C 0.97268 0.00020 0.03029 0.0000000000
C C 0.41467 0.71983 -0.02451 0.0000000000
N N 0.63425 0.80175 -0.18296 0.0000000000
C C 0.63922 0.79163 -0.36051 0.0000000000
C C 0.60468 0.78835 -0.15846 0.0000000000
C C 0.59009 0.76856 -0.33366 0.0000000000
C C 0.61123 0.77054 -0.45610 0.0000000000
C C 0.51103 0.77681 -0.05774 0.0000000000
C C 0.54196 0.79208 -0.05462 0.0000000000
O O 0.44296 0.74415 -0.03320 0.0000000000
C C 0.38814 0.66695 0.00187 0.0000000000
C C 0.36058 0.66637 -0.01234 0.0000000000
C C 0.41445 0.69373 -0.00381 0.0000000000
C C 0.63879 0.84661 0.36936 0.0000000000
C C 0.60460 0.81394 0.16853 0.0000000000
C C 0.59045 0.82133 0.31893 0.0000000000
C C 0.61213 0.84201 0.44535 0.0000000000
C C 0.51046 0.73189 0.04544 0.0000000000
C C 0.54138 0.74727 0.05116 0.0000000000
C C 0.38859 0.72073 -0.03115 0.0000000000
C C 0.36081 0.69399 -0.01758 0.0000000000
C C 0.91881 0.97270 0.02715 0.0000000000
N N 0.69927 0.83696 -0.18936 0.0000000000
C C 0.69457 0.81958 -0.35532 0.0000000000
C C 0.72877 0.85217 -0.15415 0.0000000000
C C 0.74292 0.84500 -0.30596 0.0000000000
C C 0.72123 0.82436 -0.43249 0.0000000000
C C 0.82246 0.88918 0.06397 0.0000000000
C C 0.79154 0.87385 0.06107 0.0000000000
O O 0.89068 0.96914 0.02187 0.0000000000
C C 0.94477 0.94574 0.03368 0.0000000000
C C 0.66630 0.86659 0.45638 0.0000000000
C C 0.66704 0.79959 -0.44224 0.0000000000
C C 0.83828 0.91965 0.02311 0.0000000000
B B 0.87286 0.93684 0.02740 0.0000000000
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C C 0.69413 0.87449 0.37502 0.0000000000
O O 0.89047 0.92213 0.03494 0.0000000000
N N 0.63409 0.82905 0.20439 0.0000000000
O O 0.44256 0.69728 0.00734 0.0000000000
C C 0.74334 0.87249 0.00923 0.0000000000
C C 0.77612 0.88871 0.01338 0.0000000000
C C 0.97256 0.97261 0.03118 0.0000000000
H H 0.76674 0.91106 0.37744 0.0000000000
H H 0.72533 0.90718 0.61483 0.0000000000
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H H 0.49964 0.78859 -0.10041 0.0000000000
H H 0.55399 0.81533 -0.09485 0.0000000000
H H 0.39011 0.64753 0.02080 0.0000000000
H H 0.56694 0.81279 0.33649 0.0000000000
H H 0.60873 0.85250 0.57799 0.0000000000
H H 0.49863 0.70860 0.08452 0.0000000000
H H 0.55296 0.73570 0.09424 0.0000000000
H H 0.39090 0.74228 -0.04980 0.0000000000
H H 0.68336 0.83980 -0.11547 0.0000000000
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H H 0.83392 0.87723 0.09985 0.0000000000
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H H 0.94225 0.92402 0.03789 0.0000000000
H H 0.66607 0.87765 0.59694 0.0000000000
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H H 0.64996 0.82598 0.13199 0.0000000000
C C 0.05343 0.97212 0.03257 0.0000000000
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C C 0.12228 0.85096 0.17325 0.0000000000
C C 0.10243 0.84569 0.34831 0.0000000000
C C 0.10438 0.82649 0.47048 0.0000000000
C C 0.06542 0.88828 -0.02196 0.0000000000
C C 0.08085 0.87281 -0.02825 0.0000000000
C C 0.00050 0.94550 0.02709 0.0000000000
C C 0.99980 0.97249 0.03029 0.0000000000
C C 0.28017 0.69484 -0.02451 0.0000000000
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C C 0.22946 0.84068 -0.45610 0.0000000000
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C C 0.15799 0.77012 0.44535 0.0000000000
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C C 0.25273 0.79411 0.05116 0.0000000000
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C C 0.02730 0.94611 0.02715 0.0000000000
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C C 0.18042 0.87499 -0.35532 0.0000000000
C C 0.14783 0.87660 -0.15415 0.0000000000
C C 0.15500 0.89792 -0.30596 0.0000000000
C C 0.17564 0.89688 -0.43249 0.0000000000
C C 0.11082 0.93328 0.06397 0.0000000000
C C 0.12615 0.91768 0.06107 0.0000000000
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C C 0.05426 0.99903 0.03368 0.0000000000
C C 0.13341 0.79972 0.45638 0.0000000000
C C 0.20041 0.86745 -0.44224 0.0000000000
C C 0.08035 0.91864 0.02311 0.0000000000
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C C 0.20641 0.79645 0.00548 0.0000000000
C C 0.25339 0.74850 -0.00813 0.0000000000
C C 0.22256 0.77985 0.00119 0.0000000000
B B 0.27052 0.73102 -0.01209 0.0000000000
C C 0.12551 0.81965 0.37502 0.0000000000
O O 0.07787 0.96833 0.03494 0.0000000000
N N 0.17095 0.80504 0.20439 0.0000000000
O O 0.30272 0.74528 0.00734 0.0000000000
C C 0.12751 0.87085 0.00923 0.0000000000
C C 0.11129 0.88741 0.01338 0.0000000000
C C 0.02739 0.99996 0.03118 0.0000000000
H H 0.08894 0.85568 0.37744 0.0000000000
H H 0.09282 0.81816 0.61483 0.0000000000
H H 0.04190 0.87655 -0.05417 0.0000000000
H H 0.06911 0.84944 -0.06487 0.0000000000
H H 0.98120 0.92386 0.02252 0.0000000000
H H 0.24492 0.81153 -0.36257 0.0000000000
H H 0.24096 0.84896 -0.60068 0.0000000000
H H 0.21141 0.71105 -0.10041 0.0000000000
H H 0.18467 0.73866 -0.09485 0.0000000000
H H 0.35247 0.74258 0.02080 0.0000000000
H H 0.18721 0.75415 0.33649 0.0000000000
H H 0.14750 0.75623 0.57799 0.0000000000
H H 0.29140 0.79003 0.08452 0.0000000000
H H 0.26430 0.81726 0.09424 0.0000000000
H H 0.25772 0.64862 -0.04980 0.0000000000
H H 0.16020 0.84356 -0.11547 0.0000000000
H H 0.14630 0.91274 -0.32475 0.0000000000
H H 0.18597 0.91060 -0.56609 0.0000000000
H H 0.12277 0.95668 0.09985 0.0000000000
H H 0.14961 0.92918 0.09492 0.0000000000
H H 0.07598 0.01823 0.03789 0.0000000000
H H 0.12235 0.78842 0.59694 0.0000000000
H H 0.21137 0.87864 -0.58331 0.0000000000
H H 0.17402 0.82398 0.13199 0.0000000000
C C 0.02788 0.08131 0.03257 0.0000000000
N N 0.16520 0.30089 0.19775 0.0000000000
C C 0.14904 0.27132 0.17325 0.0000000000
C C 0.15431 0.25674 0.34831 0.0000000000
C C 0.17351 0.27789 0.47048 0.0000000000
C C 0.11172 0.17713 -0.02196 0.0000000000
C C 0.12719 0.20804 -0.02825 0.0000000000
C C 0.05450 0.05499 0.02709 0.0000000000
C C 0.02751 0.02732 0.03029 0.0000000000
C C 0.30516 0.58533 -0.02451 0.0000000000
N N 0.16750 0.36575 -0.18296 0.0000000000
C C 0.15242 0.36078 -0.36051 0.0000000000
C C 0.18367 0.39532 -0.15846 0.0000000000
C C 0.17847 0.40991 -0.33366 0.0000000000
C C 0.15932 0.38877 -0.45610 0.0000000000
C C 0.26578 0.48897 -0.05774 0.0000000000
C C 0.25013 0.45804 -0.05462 0.0000000000
O O 0.30119 0.55704 -0.03320 0.0000000000
C C 0.27881 0.61186 0.00187 0.0000000000
C C 0.30579 0.63942 -0.01234 0.0000000000
C C 0.27929 0.58555 -0.00381 0.0000000000
C C 0.20782 0.36121 0.36936 0.0000000000
C C 0.20934 0.39540 0.16853 0.0000000000
C C 0.23089 0.40955 0.31893 0.0000000000
C C 0.22988 0.38787 0.44535 0.0000000000
C C 0.22143 0.48954 0.04544 0.0000000000
C C 0.20589 0.45862 0.05116 0.0000000000
C C 0.33215 0.61141 -0.03115 0.0000000000
C C 0.33318 0.63919 -0.01758 0.0000000000
C C 0.05389 0.08119 0.02715 0.0000000000
N N 0.13769 0.30073 -0.18936 0.0000000000
C C 0.12501 0.30543 -0.35532 0.0000000000
C C 0.12340 0.27123 -0.15415 0.0000000000
C C 0.10207 0.25708 -0.30596 0.0000000000
C C 0.10312 0.27877 -0.43249 0.0000000000
C C 0.06672 0.17754 0.06397 0.0000000000
C C 0.08232 0.20846 0.06107 0.0000000000
O O 0.07846 0.10932 0.02187 0.0000000000
C C 0.00097 0.05523 0.03368 0.0000000000
C C 0.20028 0.33370 0.45638 0.0000000000
C C 0.13255 0.33296 -0.44224 0.0000000000
C C 0.08136 0.16172 0.02311 0.0000000000
B B 0.06398 0.12714 0.02740 0.0000000000
C C 0.20355 0.40996 0.00548 0.0000000000
C C 0.25150 0.50489 -0.00813 0.0000000000
C C 0.22015 0.44272 0.00119 0.0000000000
B B 0.26898 0.53950 -0.01209 0.0000000000
C C 0.18035 0.30587 0.37502 0.0000000000
O O 0.03167 0.10953 0.03494 0.0000000000
N N 0.19496 0.36591 0.20439 0.0000000000
O O 0.25472 0.55744 0.00734 0.0000000000
C C 0.12915 0.25666 0.00923 0.0000000000
C C 0.11259 0.22388 0.01338 0.0000000000
C C 0.00004 0.02744 0.03118 0.0000000000
H H 0.14432 0.23326 0.37744 0.0000000000
H H 0.18184 0.27467 0.61483 0.0000000000
H H 0.12345 0.16535 -0.05417 0.0000000000
H H 0.15056 0.21967 -0.06487 0.0000000000
H H 0.07614 0.05734 0.02252 0.0000000000
H H 0.18847 0.43340 -0.36257 0.0000000000
H H 0.15104 0.39200 -0.60068 0.0000000000
H H 0.28895 0.50036 -0.10041 0.0000000000
H H 0.26134 0.44601 -0.09485 0.0000000000
H H 0.25742 0.60989 0.02080 0.0000000000
H H 0.24585 0.43306 0.33649 0.0000000000
H H 0.24377 0.39127 0.57799 0.0000000000
H H 0.20997 0.50137 0.08452 0.0000000000
H H 0.18274 0.44704 0.09424 0.0000000000
H H 0.35138 0.60910 -0.04980 0.0000000000
H H 0.15644 0.31664 -0.11547 0.0000000000
H H 0.08726 0.23357 -0.32475 0.0000000000
H H 0.08940 0.27537 -0.56609 0.0000000000
H H 0.04332 0.16608 0.09985 0.0000000000
H H 0.07082 0.22043 0.09492 0.0000000000
H H 0.98177 0.05775 0.03789 0.0000000000
H H 0.21158 0.33393 0.59694 0.0000000000
H H 0.12136 0.33273 -0.58331 0.0000000000
H H 0.17602 0.35004 0.13199 0.0000000000
C C 0.08131 0.05343 0.53257 0.0000000000
N N 0.30089 0.13569 0.69775 0.0000000000
C C 0.27132 0.12228 0.67325 0.0000000000
C C 0.25674 0.10243 0.84831 0.0000000000
C C 0.27789 0.10438 0.97048 0.0000000000
C C 0.17713 0.06542 0.47804 0.0000000000
C C 0.20804 0.08085 0.47175 0.0000000000
C C 0.05499 0.00050 0.52709 0.0000000000
C C 0.02732 0.99980 0.53029 0.0000000000
C C 0.58533 0.28017 0.47549 0.0000000000
N N 0.36575 0.19825 0.31704 0.0000000000
C C 0.36078 0.20837 0.13949 0.0000000000
C C 0.39532 0.21165 0.34154 0.0000000000
C C 0.40991 0.23144 0.16634 0.0000000000
C C 0.38877 0.22946 0.04390 0.0000000000
C C 0.48897 0.22319 0.44226 0.0000000000
C C 0.45804 0.20792 0.44538 0.0000000000
O O 0.55704 0.25585 0.46680 0.0000000000
C C 0.61186 0.33305 0.50187 0.0000000000
C C 0.63942 0.33363 0.48766 0.0000000000
C C 0.58555 0.30627 0.49619 0.0000000000
C C 0.36121 0.15339 0.86936 0.0000000000
C C 0.39540 0.18606 0.66853 0.0000000000
C C 0.40955 0.17867 0.81893 0.0000000000
C C 0.38787 0.15799 0.94535 0.0000000000
C C 0.48954 0.26811 0.54544 0.0000000000
C C 0.45862 0.25273 0.55116 0.0000000000
C C 0.61141 0.27927 0.46885 0.0000000000
C C 0.63919 0.30601 0.48242 0.0000000000
C C 0.08119 0.02730 0.52715 0.0000000000
N N 0.30073 0.16304 0.31064 0.0000000000
C C 0.30543 0.18042 0.14468 0.0000000000
C C 0.27123 0.14783 0.34585 0.0000000000
C C 0.25708 0.15500 0.19404 0.0000000000
C C 0.27877 0.17564 0.06751 0.0000000000
C C 0.17754 0.11082 0.56397 0.0000000000
C C 0.20846 0.12615 0.56107 0.0000000000
O O 0.10932 0.03086 0.52187 0.0000000000
C C 0.05523 0.05426 0.53368 0.0000000000
C C 0.33370 0.13341 0.95638 0.0000000000
C C 0.33296 0.20041 0.05776 0.0000000000
C C 0.16172 0.08035 0.52311 0.0000000000
B B 0.12714 0.06316 0.52740 0.0000000000
C C 0.40996 0.20641 0.50548 0.0000000000
C C 0.50489 0.25339 0.49187 0.0000000000
C C 0.44272 0.22256 0.50119 0.0000000000
B B 0.53950 0.27052 0.48791 0.0000000000
C C 0.30587 0.12551 0.87502 0.0000000000
O O 0.10953 0.07787 0.53494 0.0000000000
N N 0.36591 0.17095 0.70439 0.0000000000
O O 0.55744 0.30272 0.50734 0.0000000000
C C 0.25666 0.12751 0.50923 0.0000000000
C C 0.22388 0.11129 0.51338 0.0000000000
C C 0.02744 0.02739 0.53118 0.0000000000
H H 0.23326 0.08894 0.87744 0.0000000000
H H 0.27467 0.09282 1.11483 0.0000000000
H H 0.16535 0.04190 0.44583 0.0000000000
H H 0.21967 0.06911 0.43513 0.0000000000
H H 0.05734 0.98120 0.52252 0.0000000000
H H 0.43340 0.24492 0.13743 0.0000000000
H H 0.39200 0.24096 -0.10068 0.0000000000
H H 0.50036 0.21141 0.39959 0.0000000000
H H 0.44601 0.18467 0.40515 0.0000000000
H H 0.60989 0.35247 0.52080 0.0000000000
H H 0.43306 0.18721 0.83649 0.0000000000
H H 0.39127 0.14750 1.07799 0.0000000000
H H 0.50137 0.29140 0.58452 0.0000000000
H H 0.44704 0.26430 0.59424 0.0000000000
H H 0.60910 0.25772 0.45020 0.0000000000
H H 0.31664 0.16020 0.38453 0.0000000000
H H 0.23357 0.14630 0.17525 0.0000000000
H H 0.27537 0.18597 -0.06609 0.0000000000
H H 0.16608 0.12277 0.59985 0.0000000000
H H 0.22043 0.14961 0.59492 0.0000000000
H H 0.05775 0.07598 0.53789 0.0000000000
H H 0.33393 0.12235 1.09694 0.0000000000
H H 0.33273 0.21137 -0.08331 0.0000000000
H H 0.35004 0.17402 0.63199 0.0000000000
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