
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_P3\abc\triazin\model\ff\optim
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3'
_symmetry_Int_Tables_number      143
_space_group_name_Hall           'P 3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
_cell_length_a                   33.0096
_cell_length_b                   33.0096
_cell_length_c                   10.3970
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     9811.13
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1 H -0.87188 -1.07828 -0.03212
H2 H -0.94613 -1.07894 -0.03172
H3 H -0.86952 -0.92582 -0.03489
H4 H -0.79648 -0.92737 -0.03504
H5 H -0.80125 -1.06931 -0.02731
H6 H -0.62288 -1.07814 -0.04197
H7 H -0.75199 -1.28984 -0.03984
H8 H -0.75947 -1.21963 -0.04041
H9 H -0.60940 -1.13393 -0.00588
H10 H -0.60199 -1.20296 -0.00748
C11 C -0.95890 -1.00050 -0.03369
C12 C -0.87112 -1.04519 -0.03310
C13 C -0.91376 -1.04575 -0.03306
C14 C -0.91425 -1.00108 -0.03400
C15 C -0.87111 -0.95939 -0.03478
C16 C -0.82922 -0.96025 -0.03486
C17 C -0.82857 -1.00239 -0.03397
C18 C -0.77391 -1.03307 -0.03072
N19 N -0.71458 -1.05751 -0.03125
C20 C -0.72466 -1.02209 -0.03202
C21 C -0.68784 -0.97544 -0.03434
C22 C -0.64175 -0.96600 -0.03613
C23 C -0.63242 -1.00271 -0.03583
C24 C -0.66959 -1.04898 -0.03313
C25 C -0.65913 -1.08748 -0.03348
C26 C -0.72063 -1.25592 -0.03246
C27 C -0.72502 -1.21584 -0.03290
C28 C -0.68548 -1.17112 -0.02488
C29 C -0.64106 -1.16730 -0.01479
C30 C -0.63666 -1.20729 -0.01481
C31 C -0.67632 -1.25212 -0.02371
C32 C -0.67132 -1.29447 -0.02389
N33 N -1.00047 -1.04126 -0.03364
N34 N -0.78352 -0.99934 -0.03390
N35 N -0.69209 -1.13103 -0.02607
N36 N -0.62814 -1.29021 -0.02395
H109 H -0.69451 -0.94649 -0.03469
H110 H -0.61322 -0.93019 -0.03800
H111 H -0.59647 -0.99506 -0.03760
H5 H -0.93069 -1.73194 -0.02731
H6 H -0.92186 -1.54474 -0.04197
H7 H -0.71016 -1.46215 -0.03984
H8 H -0.78037 -1.53984 -0.04041
H9 H -0.86607 -1.47547 -0.00588
H10 H -0.79704 -1.39903 -0.00748
C18 C -0.96693 -1.74084 -0.03072
N19 N -0.94249 -1.65707 -0.03125
C20 C -0.97791 -1.70257 -0.03202
C24 C -0.95102 -1.62061 -0.03313
C25 C -0.91252 -1.57165 -0.03348
C26 C -0.74408 -1.46471 -0.03246
C27 C -0.78416 -1.50918 -0.03290
C28 C -0.82888 -1.51436 -0.02488
C29 C -0.83270 -1.47376 -0.01479
C30 C -0.79271 -1.42937 -0.01481
C31 C -0.74788 -1.42420 -0.02371
C32 C -0.70553 -1.37685 -0.02389
N35 N -0.86897 -1.56106 -0.02607
H3 H -1.07418 -1.94370 -0.03489
H4 H -1.07263 -1.86911 -0.03504
C11 C -0.99950 -1.95840 -0.03369
C14 C -0.99892 -1.91317 -0.03400
C15 C -1.04061 -1.91172 -0.03478
C16 C -1.03975 -1.86897 -0.03486
C17 C -0.99761 -1.82618 -0.03397
N34 N -1.00066 -1.78418 -0.03390
C21 C -1.02456 -1.71240 -0.03434
C22 C -1.03400 -1.67575 -0.03613
C23 C -0.99729 -1.62971 -0.03583
H109 H -1.05351 -1.74802 -0.03469
H110 H -1.06981 -1.68303 -0.03800
H111 H -1.00494 -1.60141 -0.03760
N36 N -0.70979 -1.33793 -0.02395
H1 H -0.92172 -1.79360 -0.03212
H2 H -0.92106 -1.86719 -0.03172
C12 C -0.95481 -1.82593 -0.03310
C13 C -0.95425 -1.86801 -0.03306
N33 N -0.95874 -1.95921 -0.03364
H5 H -1.26806 -1.19875 -0.02731
H6 H -1.45526 -1.37712 -0.04197
H7 H -1.53785 -1.24801 -0.03984
H8 H -1.46016 -1.24053 -0.04041
H9 H -1.52453 -1.39060 -0.00588
H10 H -1.60097 -1.39801 -0.00748
C18 C -1.25916 -1.22609 -0.03072
N19 N -1.34293 -1.28542 -0.03125
C20 C -1.29743 -1.27534 -0.03202
C24 C -1.37939 -1.33041 -0.03313
C25 C -1.42835 -1.34087 -0.03348
C26 C -1.53529 -1.27937 -0.03246
C27 C -1.49082 -1.27498 -0.03290
C28 C -1.48564 -1.31452 -0.02488
C29 C -1.52624 -1.35894 -0.01479
C30 C -1.57063 -1.36334 -0.01481
C31 C -1.57580 -1.32368 -0.02371
C32 C -1.62315 -1.32868 -0.02389
N35 N -1.43894 -1.30791 -0.02607
H3 H -1.05630 -1.13048 -0.03489
H4 H -1.13089 -1.20352 -0.03504
C11 C -1.04160 -1.04110 -0.03369
C14 C -1.08683 -1.08575 -0.03400
C15 C -1.08828 -1.12889 -0.03478
C16 C -1.13103 -1.17078 -0.03486
C17 C -1.17382 -1.17143 -0.03397
N34 N -1.21582 -1.21648 -0.03390
C21 C -1.28760 -1.31216 -0.03434
C22 C -1.32425 -1.35825 -0.03613
C23 C -1.37029 -1.36758 -0.03583
H109 H -1.25198 -1.30549 -0.03469
H110 H -1.31697 -1.38678 -0.03800
H111 H -1.39859 -1.40353 -0.03760
N36 N -1.66207 -1.37186 -0.02395
H1 H -1.20640 -1.12812 -0.03212
H2 H -1.13281 -1.05387 -0.03172
C12 C -1.17407 -1.12888 -0.03310
C13 C -1.13199 -1.08624 -0.03306
N33 N -1.04079 -0.99953 -0.03364
H1 H -1.92172 -2.79360 -0.03212
H2 H -1.92106 -2.86719 -0.03172
H3 H -2.07418 -2.94370 -0.03489
H4 H -2.07263 -2.86911 -0.03504
H5 H -1.93069 -2.73194 -0.02731
H6 H -1.92186 -2.54474 -0.04197
H7 H -1.71016 -2.46215 -0.03984
H8 H -1.78037 -2.53984 -0.04041
H9 H -1.86607 -2.47547 -0.00588
H10 H -1.79704 -2.39903 -0.00748
C11 C -1.99950 -2.95840 -0.03369
C12 C -1.95481 -2.82593 -0.03310
C13 C -1.95425 -2.86801 -0.03306
C14 C -1.99892 -2.91317 -0.03400
C15 C -2.04061 -2.91172 -0.03478
C16 C -2.03975 -2.86897 -0.03486
C17 C -1.99761 -2.82618 -0.03397
C18 C -1.96693 -2.74084 -0.03072
N19 N -1.94249 -2.65707 -0.03125
C20 C -1.97791 -2.70257 -0.03202
C21 C -2.02456 -2.71240 -0.03434
C22 C -2.03400 -2.67575 -0.03613
C23 C -1.99729 -2.62971 -0.03583
C24 C -1.95102 -2.62061 -0.03313
C25 C -1.91252 -2.57165 -0.03348
C26 C -1.74408 -2.46471 -0.03246
C27 C -1.78416 -2.50918 -0.03290
C28 C -1.82888 -2.51436 -0.02488
C29 C -1.83270 -2.47376 -0.01479
C30 C -1.79271 -2.42937 -0.01481
C31 C -1.74788 -2.42420 -0.02371
C32 C -1.70553 -2.37685 -0.02389
N33 N -1.95874 -2.95921 -0.03364
N34 N -2.00066 -2.78418 -0.03390
N35 N -1.86897 -2.56106 -0.02607
N36 N -1.70979 -2.33793 -0.02395
H109 H -2.05351 -2.74802 -0.03469
H110 H -2.06981 -2.68303 -0.03800
H111 H -2.00494 -2.60141 -0.03760
H5 H -1.26806 -2.19875 -0.02731
H6 H -1.45526 -2.37712 -0.04197
H7 H -1.53785 -2.24801 -0.03984
H8 H -1.46016 -2.24053 -0.04041
H9 H -1.52453 -2.39060 -0.00588
H10 H -1.60097 -2.39801 -0.00748
C18 C -1.25916 -2.22609 -0.03072
N19 N -1.34293 -2.28542 -0.03125
C20 C -1.29743 -2.27534 -0.03202
C24 C -1.37939 -2.33041 -0.03313
C25 C -1.42835 -2.34087 -0.03348
C26 C -1.53529 -2.27937 -0.03246
C27 C -1.49082 -2.27498 -0.03290
C28 C -1.48564 -2.31452 -0.02488
C29 C -1.52624 -2.35894 -0.01479
C30 C -1.57063 -2.36334 -0.01481
C31 C -1.57580 -2.32368 -0.02371
C32 C -1.62315 -2.32868 -0.02389
N35 N -1.43894 -2.30791 -0.02607
H3 H -1.05630 -2.13048 -0.03489
H4 H -1.13089 -2.20352 -0.03504
C11 C -1.04160 -2.04110 -0.03369
C14 C -1.08683 -2.08575 -0.03400
C15 C -1.08828 -2.12889 -0.03478
C16 C -1.13103 -2.17078 -0.03486
C17 C -1.17382 -2.17143 -0.03397
N34 N -1.21582 -2.21648 -0.03390
C21 C -1.28760 -2.31216 -0.03434
C22 C -1.32425 -2.35825 -0.03613
C23 C -1.37029 -2.36758 -0.03583
H109 H -1.25198 -2.30549 -0.03469
H110 H -1.31697 -2.38678 -0.03800
H111 H -1.39859 -2.40353 -0.03760
N36 N -1.66207 -2.37186 -0.02395
H1 H -1.20640 -2.12812 -0.03212
H2 H -1.13281 -2.05387 -0.03172
C12 C -1.17407 -2.12888 -0.03310
C13 C -1.13199 -2.08624 -0.03306
N33 N -1.04079 -1.99953 -0.03364
H5 H -1.80125 -3.06931 -0.02731
H6 H -1.62288 -3.07814 -0.04197
H7 H -1.75199 -3.28984 -0.03984
H8 H -1.75947 -3.21963 -0.04041
H9 H -1.60940 -3.13393 -0.00588
H10 H -1.60199 -3.20296 -0.00748
C18 C -1.77391 -3.03307 -0.03072
N19 N -1.71458 -3.05751 -0.03125
C20 C -1.72466 -3.02209 -0.03202
C24 C -1.66959 -3.04898 -0.03313
C25 C -1.65913 -3.08748 -0.03348
C26 C -1.72063 -3.25592 -0.03246
C27 C -1.72502 -3.21584 -0.03290
C28 C -1.68548 -3.17112 -0.02488
C29 C -1.64106 -3.16730 -0.01479
C30 C -1.63666 -3.20729 -0.01481
C31 C -1.67632 -3.25212 -0.02371
C32 C -1.67132 -3.29447 -0.02389
N35 N -1.69209 -3.13103 -0.02607
H3 H -1.86952 -2.92582 -0.03489
H4 H -1.79648 -2.92737 -0.03504
C11 C -1.95890 -3.00050 -0.03369
C14 C -1.91425 -3.00108 -0.03400
C15 C -1.87111 -2.95939 -0.03478
C16 C -1.82922 -2.96025 -0.03486
C17 C -1.82857 -3.00239 -0.03397
N34 N -1.78352 -2.99934 -0.03390
C21 C -1.68784 -2.97544 -0.03434
C22 C -1.64175 -2.96600 -0.03613
C23 C -1.63242 -3.00271 -0.03583
H109 H -1.69451 -2.94649 -0.03469
H110 H -1.61322 -2.93019 -0.03800
H111 H -1.59647 -2.99506 -0.03760
N36 N -1.62814 -3.29021 -0.02395
H1 H -1.87188 -3.07828 -0.03212
H2 H -1.94613 -3.07894 -0.03172
C12 C -1.87112 -3.04519 -0.03310
C13 C -1.91376 -3.04575 -0.03306
N33 N -2.00047 -3.04126 -0.03364
H1 H -2.20640 -2.12812 -0.03212
H2 H -2.13281 -2.05387 -0.03172
H3 H -2.05630 -2.13048 -0.03489
H4 H -2.13089 -2.20352 -0.03504
H5 H -2.26806 -2.19875 -0.02731
H6 H -2.45526 -2.37712 -0.04197
H7 H -2.53785 -2.24801 -0.03984
H8 H -2.46016 -2.24053 -0.04041
H9 H -2.52453 -2.39060 -0.00588
H10 H -2.60097 -2.39801 -0.00748
C11 C -2.04160 -2.04110 -0.03369
C12 C -2.17407 -2.12888 -0.03310
C13 C -2.13199 -2.08624 -0.03306
C14 C -2.08683 -2.08575 -0.03400
C15 C -2.08828 -2.12889 -0.03478
C16 C -2.13103 -2.17078 -0.03486
C17 C -2.17382 -2.17143 -0.03397
C18 C -2.25916 -2.22609 -0.03072
N19 N -2.34293 -2.28542 -0.03125
C20 C -2.29743 -2.27534 -0.03202
C21 C -2.28760 -2.31216 -0.03434
C22 C -2.32425 -2.35825 -0.03613
C23 C -2.37029 -2.36758 -0.03583
C24 C -2.37939 -2.33041 -0.03313
C25 C -2.42835 -2.34087 -0.03348
C26 C -2.53529 -2.27937 -0.03246
C27 C -2.49082 -2.27498 -0.03290
C28 C -2.48564 -2.31452 -0.02488
C29 C -2.52624 -2.35894 -0.01479
C30 C -2.57063 -2.36334 -0.01481
C31 C -2.57580 -2.32368 -0.02371
C32 C -2.62315 -2.32868 -0.02389
N33 N -2.04079 -1.99953 -0.03364
N34 N -2.21582 -2.21648 -0.03390
N35 N -2.43894 -2.30791 -0.02607
N36 N -2.66207 -2.37186 -0.02395
H109 H -2.25198 -2.30549 -0.03469
H110 H -2.31697 -2.38678 -0.03800
H111 H -2.39859 -2.40353 -0.03760
H5 H -2.80125 -2.06931 -0.02731
H6 H -2.62288 -2.07814 -0.04197
H7 H -2.75199 -2.28984 -0.03984
H8 H -2.75947 -2.21963 -0.04041
H9 H -2.60940 -2.13393 -0.00588
H10 H -2.60199 -2.20296 -0.00748
C18 C -2.77391 -2.03307 -0.03072
N19 N -2.71458 -2.05751 -0.03125
C20 C -2.72466 -2.02209 -0.03202
C24 C -2.66959 -2.04898 -0.03313
C25 C -2.65913 -2.08748 -0.03348
C26 C -2.72063 -2.25592 -0.03246
C27 C -2.72502 -2.21584 -0.03290
C28 C -2.68548 -2.17112 -0.02488
C29 C -2.64106 -2.16730 -0.01479
C30 C -2.63666 -2.20729 -0.01481
C31 C -2.67632 -2.25212 -0.02371
C32 C -2.67132 -2.29447 -0.02389
N35 N -2.69209 -2.13103 -0.02607
H3 H -2.86952 -1.92582 -0.03489
H4 H -2.79648 -1.92737 -0.03504
C11 C -2.95890 -2.00050 -0.03369
C14 C -2.91425 -2.00108 -0.03400
C15 C -2.87111 -1.95939 -0.03478
C16 C -2.82922 -1.96025 -0.03486
C17 C -2.82857 -2.00239 -0.03397
N34 N -2.78352 -1.99934 -0.03390
C21 C -2.68784 -1.97544 -0.03434
C22 C -2.64175 -1.96600 -0.03613
C23 C -2.63242 -2.00271 -0.03583
H109 H -2.69451 -1.94649 -0.03469
H110 H -2.61322 -1.93019 -0.03800
H111 H -2.59647 -1.99506 -0.03760
N36 N -2.62814 -2.29021 -0.02395
H1 H -2.87188 -2.07828 -0.03212
H2 H -2.94613 -2.07894 -0.03172
C12 C -2.87112 -2.04519 -0.03310
C13 C -2.91376 -2.04575 -0.03306
N33 N -3.00047 -2.04126 -0.03364
H5 H -1.93069 -1.73194 -0.02731
H6 H -1.92186 -1.54474 -0.04197
H7 H -1.71016 -1.46215 -0.03984
H8 H -1.78037 -1.53984 -0.04041
H9 H -1.86607 -1.47547 -0.00588
H10 H -1.79704 -1.39903 -0.00748
C18 C -1.96693 -1.74084 -0.03072
N19 N -1.94249 -1.65707 -0.03125
C20 C -1.97791 -1.70257 -0.03202
C24 C -1.95102 -1.62061 -0.03313
C25 C -1.91252 -1.57165 -0.03348
C26 C -1.74408 -1.46471 -0.03246
C27 C -1.78416 -1.50918 -0.03290
C28 C -1.82888 -1.51436 -0.02488
C29 C -1.83270 -1.47376 -0.01479
C30 C -1.79271 -1.42937 -0.01481
C31 C -1.74788 -1.42420 -0.02371
C32 C -1.70553 -1.37685 -0.02389
N35 N -1.86897 -1.56106 -0.02607
H3 H -2.07418 -1.94370 -0.03489
H4 H -2.07263 -1.86911 -0.03504
C11 C -1.99950 -1.95840 -0.03369
C14 C -1.99892 -1.91317 -0.03400
C15 C -2.04061 -1.91172 -0.03478
C16 C -2.03975 -1.86897 -0.03486
C17 C -1.99761 -1.82618 -0.03397
N34 N -2.00066 -1.78418 -0.03390
C21 C -2.02456 -1.71240 -0.03434
C22 C -2.03400 -1.67575 -0.03613
C23 C -1.99729 -1.62971 -0.03583
H109 H -2.05351 -1.74802 -0.03469
H110 H -2.06981 -1.68303 -0.03800
H111 H -2.00494 -1.60141 -0.03760
N36 N -1.70979 -1.33793 -0.02395
H1 H -1.92172 -1.79360 -0.03212
H2 H -1.92106 -1.86719 -0.03172
C12 C -1.95481 -1.82593 -0.03310
C13 C -1.95425 -1.86801 -0.03306
N33 N -1.95874 -1.95921 -0.03364
C11 C -1.95890 -2.00050 -0.03369
C11 C -0.95890 -2.00050 -0.03369
C11 C -0.99950 -0.95840 -0.03369
C11 C -3.04160 -2.04110 -0.03369
C11 C -2.04160 -3.04110 -0.03369
C32 C -1.67132 -2.29447 -0.02389
C32 C -1.67132 -1.29447 -0.02389
C32 C -2.70553 -2.37685 -0.02389
C32 C -1.62315 -3.32868 -0.02389
C32 C -0.62315 -1.32868 -0.02389
N33 N -2.00047 -2.04126 -0.03364
N33 N -1.00047 -2.04126 -0.03364
N33 N -2.95874 -1.95921 -0.03364
N33 N -0.95874 -0.95921 -0.03364
N33 N -2.04079 -2.99953 -0.03364
N36 N -1.62814 -2.29021 -0.02395
N36 N -1.62814 -1.29021 -0.02395
N36 N -2.70979 -2.33793 -0.02395
N36 N -1.70979 -3.33793 -0.02395
N36 N -0.66207 -1.37186 -0.02395
H37 H 0.40253 -1.06628 0.63792
H38 H 0.25916 -1.27754 0.63118
H39 H 0.25995 -1.20317 0.62869
H40 H 0.41055 -1.12873 0.65226
H41 H 0.41008 -1.20274 0.65448
C42 C 0.30916 -1.04587 0.63487
C43 C 0.29997 -1.00906 0.63226
C44 C 0.33685 -0.96313 0.62955
C45 C 0.38303 -0.95428 0.63005
N46 N 0.39134 -0.99089 0.63265
C47 C 0.35574 -1.03632 0.63480
C48 C 0.36637 -1.07484 0.63699
C49 C 0.29252 -1.24539 0.63527
C50 C 0.29285 -1.20291 0.63377
C51 C 0.33494 -1.16029 0.63903
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C95 C -2.62095 -1.95044 0.29913
C96 C -2.57202 -1.91181 0.30058
C97 C -2.46460 -1.74378 0.31723
C98 C -2.50919 -1.78372 0.31685
C99 C -2.51476 -1.82825 0.29767
C100 C -2.47449 -1.83199 0.27728
C101 C -2.42998 -1.79217 0.27844
C102 C -2.42440 -1.74755 0.29823
C103 C -2.37695 -1.70537 0.29864
N107 N -2.56153 -1.86823 0.29731
H66 H -2.94428 -2.07435 0.30232
H67 H -2.86992 -2.07361 0.30200
C82 C -2.95831 -1.99939 0.30120
C85 C -2.91296 -1.99882 0.30139
C86 C -2.91211 -2.04097 0.30212
C87 C -2.86964 -2.04066 0.30195
C88 C -2.82700 -1.99852 0.30090
N106 N -2.78476 -2.00114 0.30028
C92 C -2.71255 -2.02433 0.29884
C93 C -2.67574 -2.03351 0.29991
C94 C -2.62979 -1.99663 0.30030
H115 H -2.74809 -2.05343 0.29859
H116 H -2.68282 -2.06926 0.30064
H117 H -2.60136 -2.00410 0.30152
H70 H -2.46166 -1.71001 0.33334
N108 N -2.37172 -1.66182 0.29868
H64 H -2.79539 -1.92277 0.29901
C83 C -2.82745 -1.95610 0.30017
C84 C -2.87007 -1.95634 0.30040
N105 N -2.95928 -1.95869 0.30115
H65 H -2.86936 -1.92320 0.29927
C103 C -3.37695 -1.70537 0.29864
C103 C -2.37695 -0.70537 0.29864
C103 C -3.29463 -2.67158 0.29864
C103 C -2.29463 -1.67158 0.29864
C103 C -1.32842 -0.62305 0.29864
N108 N -3.37172 -2.66182 0.29868
N108 N -2.33818 -1.70990 0.29868
N108 N -1.33818 -0.70990 0.29868
N108 N -3.29010 -1.62828 0.29868
N108 N -2.29010 -0.62828 0.29868

#END
