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14030N2.cif
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data_crystal
_cell_length_a 52.20000
_cell_length_b 52.20000
_cell_length_c 7.60000
_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
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_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
C C 0.91955 0.94724 -0.00697 0.0000000000
N N 0.69905 0.87622 -0.00696 0.0000000000
C C 0.72863 0.88841 0.01030 0.0000000000
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C C 0.71977 0.92569 0.02665 0.0000000000
C C 0.82388 0.93150 -0.10674 0.0000000000
C C 0.79300 0.91588 -0.10584 0.0000000000
C C 0.94570 0.00046 -0.01549 0.0000000000
C C 0.97289 0.00079 -0.01209 0.0000000000
C C 0.41390 0.72073 0.01673 0.0000000000
N N 0.63444 0.79159 0.01638 0.0000000000
C C 0.63945 0.76894 0.04439 0.0000000000
C C 0.60489 0.77964 0.03431 0.0000000000
C C 0.59155 0.74965 0.07565 0.0000000000
C C 0.61379 0.74277 0.08073 0.0000000000
C C 0.50943 0.73532 -0.07965 0.0000000000
C C 0.54032 0.75089 -0.08171 0.0000000000
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C C 0.69399 0.79595 0.00460 0.0000000000
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H H 0.38777 0.64578 -0.00143 0.0000000000
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H H 0.56651 0.83155 -0.07863 0.0000000000
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C C 0.27927 0.69317 0.01673 0.0000000000
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C C 0.25723 0.87102 0.08073 0.0000000000
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C C 0.20500 0.92462 -0.02224 0.0000000000
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C C 0.22944 0.89616 0.02907 0.0000000000
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C C 0.25241 0.74642 0.01029 0.0000000000
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C C 0.12751 0.87151 0.00000 0.0000000000
C C 0.11090 0.88813 0.00000 0.0000000000
C C 0.02637 0.99921 -0.01209 0.0000000000
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H H 0.25946 0.44694 0.17402 0.0000000000
H H 0.21628 0.50323 -0.14929 0.0000000000
H H 0.18868 0.44712 -0.15540 0.0000000000
H H 0.06737 0.83434 0.05184 0.0000000000
H H 0.05038 0.77562 0.04255 0.0000000000
H H 0.04714 0.88345 -0.18561 0.0000000000
H H 0.07594 0.85614 -0.18759 0.0000000000
H H 0.97784 0.92328 -0.01842 0.0000000000
H H 0.26381 0.83043 0.09748 0.0000000000
H H 0.27826 0.89298 0.10663 0.0000000000
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H H 0.10977 0.71799 -0.09520 0.0000000000
H H 0.16480 0.93155 -0.05328 0.0000000000
H H 0.22722 0.94596 -0.03179 0.0000000000
H H 0.11521 0.95225 0.17134 0.0000000000
H H 0.14279 0.92374 0.18005 0.0000000000
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C C 0.02769 0.08045 -0.00697 0.0000000000
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C C 0.17683 0.25800 0.03298 0.0000000000
C C 0.20592 0.28023 0.02665 0.0000000000
C C 0.10762 0.17612 -0.10674 0.0000000000
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C C 0.05476 0.05430 -0.01549 0.0000000000
C C 0.02790 0.02711 -0.01209 0.0000000000
C C 0.30683 0.58610 0.01673 0.0000000000
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C C 0.12949 0.36055 0.04439 0.0000000000
C C 0.17475 0.39511 0.03431 0.0000000000
C C 0.15810 0.40845 0.07565 0.0000000000
C C 0.12898 0.38621 0.08073 0.0000000000
C C 0.22589 0.49057 -0.07965 0.0000000000
C C 0.21057 0.45968 -0.08171 0.0000000000
O O 0.30302 0.55789 0.02426 0.0000000000
C C 0.27993 0.61242 0.00413 0.0000000000
C C 0.30684 0.63959 0.01002 0.0000000000
C C 0.28060 0.58613 0.00519 0.0000000000
C C 0.23216 0.36057 -0.03154 0.0000000000
C C 0.22150 0.39514 -0.01868 0.0000000000
C C 0.25152 0.40852 -0.05883 0.0000000000
C C 0.25838 0.38628 -0.06569 0.0000000000
C C 0.26581 0.49049 0.09974 0.0000000000
C C 0.25020 0.45959 0.10072 0.0000000000
C C 0.33382 0.61235 0.01787 0.0000000000
C C 0.33415 0.63955 0.01205 0.0000000000
C C 0.05398 0.08051 -0.01521 0.0000000000
N N 0.12482 0.30096 0.01333 0.0000000000
C C 0.10196 0.30601 0.00460 0.0000000000
C C 0.11261 0.27142 -0.00749 0.0000000000
C C 0.08223 0.25815 -0.03146 0.0000000000
C C 0.07538 0.28038 -0.02224 0.0000000000
C C 0.06928 0.17574 0.09450 0.0000000000
C C 0.08490 0.20663 0.09856 0.0000000000
O O 0.07835 0.10869 -0.02113 0.0000000000
C C 0.00075 0.05417 -0.00717 0.0000000000
C C 0.23050 0.33326 -0.01883 0.0000000000
C C 0.10384 0.33328 0.02907 0.0000000000
C C 0.08073 0.16049 -0.00737 0.0000000000
B B 0.06364 0.12624 -0.00977 0.0000000000
C C 0.20581 0.41050 0.00833 0.0000000000
C C 0.25358 0.50599 0.01029 0.0000000000
C C 0.22242 0.44371 0.00920 0.0000000000
B B 0.27076 0.54029 0.01076 0.0000000000
C C 0.20505 0.30594 0.00000 0.0000000000
O O 0.03138 0.10858 0.00000 0.0000000000
N N 0.20951 0.36556 0.00000 0.0000000000
O O 0.25616 0.55795 0.00000 0.0000000000
C C 0.12849 0.25600 0.00000 0.0000000000
C C 0.11187 0.22277 0.00000 0.0000000000
C C 0.00079 0.02716 -0.01209 0.0000000000
H H 0.25801 0.61223 -0.00143 0.0000000000
H H 0.35534 0.61175 0.02346 0.0000000000
H H 0.49695 0.78499 0.16981 0.0000000000
H H 0.55306 0.81252 0.17402 0.0000000000
H H 0.49678 0.71305 -0.14929 0.0000000000
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H H 0.16566 0.23303 0.05184 0.0000000000
H H 0.22438 0.27477 0.04255 0.0000000000
H H 0.11655 0.16369 -0.18561 0.0000000000
H H 0.14386 0.21979 -0.18759 0.0000000000
H H 0.07672 0.05456 -0.01842 0.0000000000
H H 0.16957 0.43337 0.09748 0.0000000000
H H 0.10702 0.38528 0.10663 0.0000000000
H H 0.26504 0.43349 -0.07863 0.0000000000
H H 0.28201 0.39178 -0.09520 0.0000000000
H H 0.06845 0.23325 -0.05328 0.0000000000
H H 0.05404 0.28126 -0.03179 0.0000000000
H H 0.04775 0.16296 0.17134 0.0000000000
H H 0.07626 0.21905 0.18005 0.0000000000
H H 0.97919 0.05471 -0.00340 0.0000000000
H H 0.25155 0.33179 -0.02360 0.0000000000
H H 0.08131 0.33176 0.03636 0.0000000000
H H 0.17205 0.85238 0.03394 0.0000000000
H H 0.16588 0.81424 0.03425 0.0000000000
H H 0.68489 0.85192 0.47748 0.0000000000
H H 0.65319 0.81398 -0.01364 0.0000000000
H H 0.16079 0.34681 -0.01364 0.0000000000
H H 0.16703 0.31511 0.47748 0.0000000000
C C 0.91955 0.94724 0.49303 0.0000000000
N N 0.69905 0.87622 0.49304 0.0000000000
C C 0.72863 0.88841 0.51030 0.0000000000
C C 0.74200 0.91883 0.53298 0.0000000000
C C 0.71977 0.92569 0.52665 0.0000000000
C C 0.82388 0.93150 0.39325 0.0000000000
C C 0.79300 0.91588 0.39416 0.0000000000
C C 0.94570 0.00046 0.48451 0.0000000000
C C 0.97289 0.00079 0.48791 0.0000000000
C C 0.41390 0.72073 0.51673 0.0000000000
N N 0.63444 0.79159 0.51637 0.0000000000
C C 0.63945 0.76894 0.54438 0.0000000000
C C 0.60489 0.77964 0.53431 0.0000000000
C C 0.59155 0.74965 0.57564 0.0000000000
C C 0.61379 0.74277 0.58073 0.0000000000
C C 0.50943 0.73532 0.42034 0.0000000000
C C 0.54032 0.75089 0.41828 0.0000000000
O O 0.44211 0.74513 0.52426 0.0000000000
C C 0.38758 0.66751 0.50412 0.0000000000
C C 0.36041 0.66725 0.51002 0.0000000000
C C 0.41387 0.69447 0.50519 0.0000000000
C C 0.63943 0.87159 0.46846 0.0000000000
C C 0.60486 0.82636 0.48132 0.0000000000
C C 0.59148 0.84300 0.44117 0.0000000000
C C 0.61372 0.87210 0.43431 0.0000000000
C C 0.50951 0.77532 0.59974 0.0000000000
C C 0.54041 0.79061 0.60072 0.0000000000
C C 0.38765 0.72147 0.51787 0.0000000000
C C 0.36045 0.69460 0.51205 0.0000000000
C C 0.91949 0.97347 0.48479 0.0000000000
N N 0.69904 0.82386 0.51333 0.0000000000
C C 0.69399 0.79595 0.50460 0.0000000000
C C 0.72858 0.84119 0.49250 0.0000000000
C C 0.74185 0.82408 0.46854 0.0000000000
C C 0.71962 0.79500 0.47775 0.0000000000
C C 0.82426 0.89354 0.59450 0.0000000000
C C 0.79337 0.87827 0.59856 0.0000000000
O O 0.89131 0.96966 0.47886 0.0000000000
C C 0.94583 0.94658 0.49283 0.0000000000
C C 0.66674 0.89724 0.48116 0.0000000000
C C 0.66672 0.77056 0.52907 0.0000000000
C C 0.83951 0.92024 0.49263 0.0000000000
B B 0.87376 0.93740 0.49022 0.0000000000
C C 0.58950 0.79531 0.50833 0.0000000000
C C 0.49401 0.74759 0.51029 0.0000000000
C C 0.55629 0.77871 0.50921 0.0000000000
B B 0.45971 0.73047 0.51075 0.0000000000
C C 0.69406 0.89911 0.50000 0.0000000000
O O 0.89142 0.92280 0.50000 0.0000000000
N N 0.63444 0.84395 0.50000 0.0000000000
O O 0.44205 0.69821 0.50000 0.0000000000
C C 0.74400 0.87249 0.50000 0.0000000000
C C 0.77723 0.88910 0.50000 0.0000000000
C C 0.97284 0.97363 0.48791 0.0000000000
H H 0.38777 0.64578 0.49857 0.0000000000
H H 0.38825 0.74359 0.52346 0.0000000000
H H 0.21501 0.71195 0.66980 0.0000000000
H H 0.18748 0.74054 0.67402 0.0000000000
H H 0.28695 0.78372 0.35070 0.0000000000
H H 0.25844 0.81132 0.34459 0.0000000000
H H 0.76697 0.93263 0.55184 0.0000000000
H H 0.72523 0.94962 0.54256 0.0000000000
H H 0.83631 0.95286 0.31439 0.0000000000
H H 0.78021 0.92406 0.31240 0.0000000000
H H 0.94544 0.02216 0.48158 0.0000000000
H H 0.56663 0.73619 0.59748 0.0000000000
H H 0.61472 0.72174 0.60663 0.0000000000
H H 0.56651 0.83155 0.42136 0.0000000000
H H 0.60822 0.89023 0.40480 0.0000000000
H H 0.76675 0.83520 0.44672 0.0000000000
H H 0.71874 0.77278 0.46820 0.0000000000
H H 0.83704 0.88479 0.67134 0.0000000000
H H 0.78095 0.85721 0.68005 0.0000000000
H H 0.94529 0.92448 0.49659 0.0000000000
H H 0.66821 0.91977 0.47640 0.0000000000
H H 0.66824 0.74955 0.53636 0.0000000000
C C 0.05276 0.97231 0.49303 0.0000000000
N N 0.12378 0.82283 0.49304 0.0000000000
C C 0.11159 0.84022 0.51030 0.0000000000
C C 0.08117 0.82317 0.53298 0.0000000000
C C 0.07431 0.79408 0.52665 0.0000000000
C C 0.06850 0.89238 0.39325 0.0000000000
C C 0.08412 0.87712 0.39416 0.0000000000
C C 0.99954 0.94524 0.48451 0.0000000000
C C 0.99921 0.97210 0.48791 0.0000000000
C C 0.27927 0.69317 0.51673 0.0000000000
N N 0.20841 0.84285 0.51637 0.0000000000
C C 0.23106 0.87051 0.54438 0.0000000000
C C 0.22036 0.82525 0.53431 0.0000000000
C C 0.25035 0.84190 0.57564 0.0000000000
C C 0.25723 0.87102 0.58073 0.0000000000
C C 0.26468 0.77411 0.42034 0.0000000000
C C 0.24911 0.78943 0.41828 0.0000000000
O O 0.25487 0.69698 0.52426 0.0000000000
C C 0.33249 0.72007 0.50412 0.0000000000
C C 0.33275 0.69316 0.51002 0.0000000000
C C 0.30553 0.71940 0.50519 0.0000000000
C C 0.12841 0.76784 0.46846 0.0000000000
C C 0.17364 0.77850 0.48132 0.0000000000
C C 0.15700 0.74848 0.44117 0.0000000000
C C 0.12790 0.74162 0.43431 0.0000000000
C C 0.22468 0.73419 0.59974 0.0000000000
C C 0.20939 0.74980 0.60072 0.0000000000
C C 0.27853 0.66618 0.51787 0.0000000000
C C 0.30540 0.66585 0.51205 0.0000000000
C C 0.02653 0.94602 0.48479 0.0000000000
N N 0.17614 0.87518 0.51333 0.0000000000
C C 0.20405 0.89804 0.50460 0.0000000000
C C 0.15881 0.88739 0.49250 0.0000000000
C C 0.17592 0.91777 0.46854 0.0000000000
C C 0.20500 0.92462 0.47775 0.0000000000
C C 0.10646 0.93072 0.59450 0.0000000000
C C 0.12173 0.91510 0.59856 0.0000000000
O O 0.03034 0.92165 0.47886 0.0000000000
C C 0.05342 0.99925 0.49283 0.0000000000
C C 0.10276 0.76950 0.48116 0.0000000000
C C 0.22944 0.89616 0.52907 0.0000000000
C C 0.07976 0.91927 0.49263 0.0000000000
B B 0.06260 0.93636 0.49022 0.0000000000
C C 0.20469 0.79419 0.50833 0.0000000000
C C 0.25241 0.74642 0.51029 0.0000000000
C C 0.22129 0.77758 0.50921 0.0000000000
B B 0.26953 0.72924 0.51075 0.0000000000
C C 0.10089 0.79495 0.50000 0.0000000000
O O 0.07720 0.96862 0.50000 0.0000000000
N N 0.15605 0.79049 0.50000 0.0000000000
O O 0.30179 0.74384 0.50000 0.0000000000
C C 0.12751 0.87151 0.50000 0.0000000000
C C 0.11090 0.88813 0.50000 0.0000000000
C C 0.02637 0.99921 0.48791 0.0000000000
H H 0.35422 0.74199 0.49857 0.0000000000
H H 0.25641 0.64466 0.52346 0.0000000000
H H 0.28805 0.50305 0.66980 0.0000000000
H H 0.25946 0.44694 0.67402 0.0000000000
H H 0.21628 0.50323 0.35070 0.0000000000
H H 0.18868 0.44712 0.34459 0.0000000000
H H 0.06737 0.83434 0.55184 0.0000000000
H H 0.05038 0.77562 0.54256 0.0000000000
H H 0.04714 0.88345 0.31439 0.0000000000
H H 0.07594 0.85614 0.31240 0.0000000000
H H 0.97784 0.92328 0.48158 0.0000000000
H H 0.26381 0.83043 0.59748 0.0000000000
H H 0.27826 0.89298 0.60663 0.0000000000
H H 0.16845 0.73496 0.42136 0.0000000000
H H 0.10977 0.71799 0.40480 0.0000000000
H H 0.16480 0.93155 0.44672 0.0000000000
H H 0.22722 0.94596 0.46820 0.0000000000
H H 0.11521 0.95225 0.67134 0.0000000000
H H 0.14279 0.92374 0.68005 0.0000000000
H H 0.07552 0.02081 0.49659 0.0000000000
H H 0.08023 0.74845 0.47640 0.0000000000
H H 0.25045 0.91869 0.53636 0.0000000000
C C 0.02769 0.08045 0.49303 0.0000000000
N N 0.17717 0.30095 0.49304 0.0000000000
C C 0.15978 0.27137 0.51030 0.0000000000
C C 0.17683 0.25800 0.53298 0.0000000000
C C 0.20592 0.28023 0.52665 0.0000000000
C C 0.10762 0.17612 0.39325 0.0000000000
C C 0.12288 0.20700 0.39416 0.0000000000
C C 0.05476 0.05430 0.48451 0.0000000000
C C 0.02790 0.02711 0.48791 0.0000000000
C C 0.30683 0.58610 0.51673 0.0000000000
N N 0.15715 0.36556 0.51637 0.0000000000
C C 0.12949 0.36055 0.54438 0.0000000000
C C 0.17475 0.39511 0.53431 0.0000000000
C C 0.15810 0.40845 0.57564 0.0000000000
C C 0.12898 0.38621 0.58073 0.0000000000
C C 0.22589 0.49057 0.42034 0.0000000000
C C 0.21057 0.45968 0.41828 0.0000000000
O O 0.30302 0.55789 0.52426 0.0000000000
C C 0.27993 0.61242 0.50412 0.0000000000
C C 0.30684 0.63959 0.51002 0.0000000000
C C 0.28060 0.58613 0.50519 0.0000000000
C C 0.23216 0.36057 0.46846 0.0000000000
C C 0.22150 0.39514 0.48132 0.0000000000
C C 0.25152 0.40852 0.44117 0.0000000000
C C 0.25838 0.38628 0.43431 0.0000000000
C C 0.26581 0.49049 0.59974 0.0000000000
C C 0.25020 0.45959 0.60072 0.0000000000
C C 0.33382 0.61235 0.51787 0.0000000000
C C 0.33415 0.63955 0.51205 0.0000000000
C C 0.05398 0.08051 0.48479 0.0000000000
N N 0.12482 0.30096 0.51333 0.0000000000
C C 0.10196 0.30601 0.50460 0.0000000000
C C 0.11261 0.27142 0.49250 0.0000000000
C C 0.08223 0.25815 0.46854 0.0000000000
C C 0.07538 0.28038 0.47775 0.0000000000
C C 0.06928 0.17574 0.59450 0.0000000000
C C 0.08490 0.20663 0.59856 0.0000000000
O O 0.07835 0.10869 0.47886 0.0000000000
C C 0.00075 0.05417 0.49283 0.0000000000
C C 0.23050 0.33326 0.48116 0.0000000000
C C 0.10384 0.33328 0.52907 0.0000000000
C C 0.08073 0.16049 0.49263 0.0000000000
B B 0.06364 0.12624 0.49022 0.0000000000
C C 0.20581 0.41050 0.50833 0.0000000000
C C 0.25358 0.50599 0.51029 0.0000000000
C C 0.22242 0.44371 0.50921 0.0000000000
B B 0.27076 0.54029 0.51075 0.0000000000
C C 0.20505 0.30594 0.50000 0.0000000000
O O 0.03138 0.10858 0.50000 0.0000000000
N N 0.20951 0.36556 0.50000 0.0000000000
O O 0.25616 0.55795 0.50000 0.0000000000
C C 0.12849 0.25600 0.50000 0.0000000000
C C 0.11187 0.22277 0.50000 0.0000000000
C C 0.00079 0.02716 0.48791 0.0000000000
H H 0.25801 0.61223 0.49857 0.0000000000
H H 0.35534 0.61175 0.52346 0.0000000000
H H 0.49695 0.78499 0.66980 0.0000000000
H H 0.55306 0.81252 0.67402 0.0000000000
H H 0.49678 0.71305 0.35070 0.0000000000
H H 0.55288 0.74156 0.34459 0.0000000000
H H 0.16566 0.23303 0.55184 0.0000000000
H H 0.22438 0.27477 0.54256 0.0000000000
H H 0.11655 0.16369 0.31439 0.0000000000
H H 0.14386 0.21979 0.31240 0.0000000000
H H 0.07672 0.05456 0.48158 0.0000000000
H H 0.16957 0.43337 0.59748 0.0000000000
H H 0.10702 0.38528 0.60663 0.0000000000
H H 0.26504 0.43349 0.42136 0.0000000000
H H 0.28201 0.39178 0.40480 0.0000000000
H H 0.06845 0.23325 0.44672 0.0000000000
H H 0.05404 0.28126 0.46820 0.0000000000
H H 0.04775 0.16296 0.67134 0.0000000000
H H 0.07626 0.21905 0.68005 0.0000000000
H H 0.97919 0.05471 0.49659 0.0000000000
H H 0.25155 0.33179 0.47640 0.0000000000
H H 0.08131 0.33176 0.53636 0.0000000000
H H 0.17205 0.85238 0.53394 0.0000000000
H H 0.16588 0.81424 0.53425 0.0000000000
H H 0.68489 0.85192 0.97748 0.0000000000
H H 0.65319 0.81398 0.48636 0.0000000000
H H 0.16079 0.34681 0.48636 0.0000000000
H H 0.16703 0.31511 0.97748 0.0000000000