#######################################################################
#
# CIF containing the lowest energy predicted crystal structures of CC3RS.
# Structures are ordered in increasing lattice energy.
#
#######################################################################

data_frm_0001
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I a'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2+z
3 1/2+x,-y,z
4 x,1/2-y,1/2+z
_cell_length_a                   17.6556
_cell_length_b                   25.2395
_cell_length_c                   17.7193
_cell_angle_alpha                90
_cell_angle_beta                 89.7463
_cell_angle_gamma                90
_cell_volume                     7895.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.271445 0.330062 0.825807
N2 N 0.259878 0.338765 1.19132
N3 N 0.0818582 0.153031 1.01234
N4 N -0.0818118 0.152448 0.98724
N5 N -0.00425153 0.597059 0.918063
N6 N 0.201501 0.420004 0.749026
N7 N -0.164324 0.410839 0.723518
N8 N -0.261124 0.3377 0.808102
N9 N 0.164609 0.411835 1.27806
N10 N 0.00410512 0.597555 1.08292
N11 N -0.201411 0.420394 1.25157
N12 N -0.270494 0.330294 1.17364
C1 C 0.312551 0.364389 0.773986
C2 C 0.376875 0.332266 0.736706
C3 C 0.419705 0.364554 0.676679
C4 C 0.365109 0.38599 0.616643
C5 C 0.273334 0.34073 0.896243
C6 C 0.235278 0.307626 0.953872
C7 C 0.243527 0.320147 1.03029
C8 C 0.208629 0.288829 1.08653
C9 C 0.217771 0.301143 1.16755
C10 C 0.257409 0.385739 0.713383
C11 C 0.300852 0.41809 0.653275
C12 C 0.165301 0.24498 1.06522
C13 C 0.156458 0.231837 0.988388
C14 C 0.111846 0.185074 0.96506
C15 C 0.0410496 0.107291 0.983539
C16 C -0.0404936 0.107011 1.01618
C17 C -0.11184 0.184544 1.03449
C18 C -0.156867 0.231078 1.01111
C19 C -0.166334 0.243926 0.934213
C20 C -0.0824963 0.056016 0.992705
C21 C -0.0393616 0.00572495 1.01583
C22 C 0.0416134 0.00607587 0.983726
C23 C 0.0838384 0.0566459 1.00699
C24 C 0.191333 0.263276 0.933254
C25 C 0.0203558 0.642788 0.961437
C26 C 0.00116669 0.693453 0.916713
C27 C 0.0200127 0.744015 0.961037
C28 C -0.0202333 0.74427 1.03807
C29 C 0.0460253 0.565028 0.893149
C30 C 0.0274569 0.518243 0.846437
C31 C 0.0860195 0.486881 0.817507
C32 C 0.0699958 0.442452 0.771943
C33 C 0.131399 0.409357 0.740049
C34 C -0.0205276 0.643054 1.03902
C35 C -0.00134321 0.693982 1.08309
C36 C -0.00537389 0.429762 0.756042
C37 C -0.0651362 0.461024 0.784828
C38 C -0.145066 0.448578 0.767508
C39 C -0.244343 0.403399 0.707659
C40 C -0.267791 0.34583 0.727175
C41 C -0.219239 0.299939 0.831739
C42 C -0.209784 0.287711 0.912845
C43 C -0.24415 0.319316 0.969067
C44 C -0.350546 0.335597 0.70369
C45 C -0.363837 0.347452 0.619739
C46 C -0.340175 0.404448 0.600206
C47 C -0.257825 0.414913 0.62331
C48 C -0.0483713 0.504979 0.829835
C49 C 0.244723 0.403955 1.29309
C50 C 0.259438 0.414637 1.3775
C51 C 0.341851 0.403019 1.39965
C52 C 0.363993 0.345983 1.37884
C53 C 0.145186 0.449796 1.23455
C54 C 0.0652679 0.462136 1.21721
C55 C 0.0483729 0.505986 1.17202
C56 C -0.0274241 0.519019 1.15513
C57 C -0.0461331 0.565556 1.10801
C58 C 0.267004 0.346372 1.27232
C59 C 0.349748 0.33512 1.29485
C60 C -0.085943 0.48752 1.18391
C61 C -0.0698685 0.443144 1.22957
C62 C -0.131321 0.40981 1.26091
C63 C -0.257505 0.385939 1.28654
C64 C -0.311931 0.364637 1.22518
C65 C -0.272812 0.340574 1.10308
C66 C -0.235255 0.307125 1.04555
C67 C -0.191265 0.262795 1.06618
C68 C -0.376654 0.332352 1.2616
C69 C -0.420241 0.364482 1.32129
C70 C -0.366383 0.385747 1.38202
C71 C -0.301762 0.418006 1.34634
C72 C 0.00550657 0.430695 1.2458
H1 H 0.337259 0.399091 0.803019
H2 H 0.415706 0.318592 0.780815
H3 H 0.352287 0.296613 0.710977
H4 H 0.463616 0.33978 0.6503
H5 H 0.449034 0.397952 0.703767
H6 H 0.34112 0.352619 0.584754
H7 H 0.395708 0.410859 0.575775
H8 H 0.304344 0.375426 0.918255
H9 H 0.277237 0.354072 1.04792
H10 H 0.186251 0.275177 1.20675
H11 H 0.230937 0.351069 0.685918
H12 H 0.323929 0.453798 0.680215
H13 H 0.260481 0.43171 0.610404
H14 H 0.137842 0.220083 1.1074
H15 H 0.106416 0.179363 0.903551
H16 H 0.0363747 0.108146 0.921285
H17 H -0.03572 0.107921 1.07837
H18 H -0.1062 0.178953 1.096
H19 H -0.139143 0.218886 0.892006
H20 H -0.0903188 0.0566804 0.931262
H21 H -0.139352 0.0564714 1.01807
H22 H -0.0370191 0.00317078 1.07775
H23 H -0.0702562 -0.0294459 0.996324
H24 H 0.0730448 -0.0288949 1.0031
H25 H 0.0392342 0.00361259 0.921789
H26 H 0.0915554 0.0573445 1.06848
H27 H 0.140756 0.0576155 0.981768
H28 H 0.185482 0.254017 0.87354
H29 H 0.0819395 0.641952 0.972447
H30 H 0.0321358 0.692567 0.862845
H31 H -0.0594047 0.692747 0.902754
H32 H 0.00365816 0.779006 0.928
H33 H 0.0815997 0.746553 0.969603
H34 H -0.0817884 0.74669 1.02946
H35 H -0.00401148 0.779497 1.0707
H36 H 0.106836 0.5709 0.904719
H37 H 0.145027 0.496171 0.829286
H38 H 0.112586 0.374636 0.707148
H39 H -0.0821235 0.642173 1.028
H40 H 0.0592717 0.693324 1.09698
H41 H -0.0322835 0.693455 1.13699
H42 H -0.0193744 0.395723 0.721032
H43 H -0.187428 0.474708 0.794428
H44 H -0.280471 0.430151 0.741712
H45 H -0.230203 0.319058 0.694754
H46 H -0.187692 0.273995 0.792557
H47 H -0.277784 0.353283 0.951486
H48 H -0.387785 0.360482 0.738696
H49 H -0.364928 0.294277 0.716722
H50 H -0.330843 0.319584 0.584947
H51 H -0.423771 0.34101 0.605999
H52 H -0.346873 0.411851 0.539492
H53 H -0.37791 0.432428 0.629618
H54 H -0.219285 0.389921 0.589806
H55 H -0.241978 0.456198 0.611613
H56 H -0.0933561 0.529862 0.852721
H57 H 0.280843 0.430685 1.25895
H58 H 0.244676 0.455994 1.38994
H59 H 0.220657 0.389824 1.41098
H60 H 0.349275 0.409843 1.46043
H61 H 0.379928 0.4308 1.37032
H62 H 0.330597 0.318127 1.41336
H63 H 0.423867 0.338711 1.39199
H64 H 0.187495 0.475918 1.20751
H65 H 0.0933132 0.530931 1.14917
H66 H -0.106919 0.571182 1.09616
H67 H 0.22924 0.319637 1.30459
H68 H 0.387237 0.35998 1.26009
H69 H 0.363196 0.293785 1.28089
H70 H -0.144935 0.496635 1.17175
H71 H -0.112593 0.375046 1.29381
H72 H -0.231172 0.351256 1.31411
H73 H -0.336369 0.399313 1.19601
H74 H -0.303975 0.375146 1.08094
H75 H -0.184942 0.253832 1.12596
H76 H -0.352439 0.296629 1.28743
H77 H -0.414959 0.318792 1.21694
H78 H -0.449246 0.39794 1.29404
H79 H -0.464473 0.339658 1.34703
H80 H -0.397445 0.410462 1.4228
H81 H -0.342683 0.352273 1.41394
H82 H -0.324573 0.453782 1.31938
H83 H -0.261977 0.431533 1.38974
H84 H 0.0195522 0.396673 1.28091

#END

data_frm_0002
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a                   17.6532
_cell_length_b                   25.5914
_cell_length_c                   17.7445
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8016.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.738366 0.906661 0.190718
N2 N 0.918288 1.08954 0.0121908
N3 N 0.730136 0.914681 -0.174221
N4 N 0.799921 0.825906 -0.251484
N5 N 1.19989 0.826676 0.250796
N6 N 0.833704 0.834804 0.276719
N7 N 0.995225 0.652119 0.0813785
N8 N 1.00445 0.650738 -0.0831627
N9 N 1.08226 1.09012 -0.0125194
N10 N 1.27065 0.915442 0.174402
N11 N 1.26214 0.906867 -0.1905
N12 N 1.16625 0.834623 -0.275928
C1 C 0.730737 0.899067 0.271575
C2 C 0.647833 0.909654 0.294225
C3 C 0.633487 0.89862 0.378139
C4 C 0.656301 0.842426 0.398592
C5 C 0.780496 0.943825 0.167165
C6 C 0.790515 0.955833 0.0862712
C7 C 0.834106 0.999026 0.0650035
C8 C 0.843836 1.01178 -0.0117672
C9 C 0.888835 1.05775 -0.0350266
C10 C 0.75349 0.842328 0.291939
C11 C 0.738856 0.83154 0.376266
C12 C 0.809499 0.980681 -0.0668431
C13 C 0.765351 0.937001 -0.0462805
C14 C 0.727688 0.904263 -0.103858
C15 C 0.689173 0.88089 -0.226022
C16 C 0.744316 0.859909 -0.286814
C17 C 0.870177 0.836354 -0.260426
C18 C 0.931297 0.803491 -0.228819
C19 C 0.914907 0.759515 -0.183677
C20 C 0.700809 0.828301 -0.346933
C21 C 0.636551 0.860148 -0.383035
C22 C 0.581999 0.881146 -0.322759
C23 C 0.624852 0.912745 -0.262822
C24 C 0.756289 0.924803 0.0300531
C25 C 1.25551 0.860458 0.286573
C26 C 1.29846 0.828587 0.346757
C27 C 1.36249 0.860202 0.383552
C28 C 1.41762 0.881219 0.32383
C29 C 1.12968 0.837112 0.259788
C30 C 1.06842 0.804409 0.227952
C31 C 0.992979 0.816618 0.244086
C32 C 0.933454 0.785684 0.215297
C33 C 0.853416 0.797684 0.232796
C34 C 1.31121 0.881466 0.226254
C35 C 1.37536 0.913109 0.263705
C36 C 0.950525 0.742552 0.169978
C37 C 1.02639 0.72971 0.153168
C38 C 1.04534 0.683734 0.106283
C39 C 1.02015 0.606857 0.0385237
C40 C 0.979847 0.605988 -0.0390194
C41 C 0.954277 0.682284 -0.108213
C42 C 0.973228 0.72842 -0.154827
C43 C 1.04917 0.741481 -0.171038
C44 C 0.999752 0.555522 -0.0822801
C45 C 0.981036 0.506146 -0.0366759
C46 C 1.02066 0.507118 0.0404432
C47 C 1.00101 0.557189 0.0838769
C48 C 1.08479 0.760695 0.182161
C49 C 1.0407 1.13499 0.0161304
C50 C 1.08272 1.18528 -0.00733591
C51 C 1.03929 1.23488 0.0154548
C52 C 0.958545 1.23436 -0.0168359
C53 C 1.11243 1.05876 0.0347622
C54 C 1.15757 1.0128 0.0116364
C55 C 1.19195 0.981745 0.066763
C56 C 1.23596 0.937936 0.0463289
C57 C 1.27325 0.905047 0.104
C58 C 0.959336 1.13457 -0.0166458
C59 C 0.916287 1.1845 0.00648731
C60 C 1.24489 0.925606 -0.0299314
C61 C 1.21056 0.956522 -0.0862308
C62 C 1.22018 0.944143 -0.16709
C63 C 1.26953 0.898841 -0.271314
C64 C 1.2465 0.841997 -0.291047
C65 C 1.14643 0.797224 -0.232486
C66 C 1.06636 0.784976 -0.215652
C67 C 1.00686 0.815936 -0.244361
C68 C 1.26116 0.830721 -0.375186
C69 C 1.3438 0.841292 -0.397626
C70 C 1.3668 0.897545 -0.377942
C71 C 1.35251 0.909156 -0.294228
C72 C 1.16708 0.999796 -0.0651371
H1 H 0.768171 0.925504 0.303918
H2 H 0.633898 0.950343 0.280488
H3 H 0.610824 0.884966 0.2594
H4 H 0.57347 0.905366 0.391339
H5 H 0.666353 0.926196 0.412702
H6 H 0.618633 0.81485 0.369327
H7 H 0.648861 0.835584 0.459267
H8 H 0.811614 0.969566 0.206406
H9 H 0.861097 1.02375 0.10715
H10 H 0.894812 1.0633 -0.0964255
H11 H 0.717669 0.815883 0.257877
H12 H 0.777237 0.85614 0.409738
H13 H 0.754067 0.790763 0.388518
H14 H 0.815925 0.989653 -0.126474
H15 H 0.6966 0.870066 -0.0818827
H16 H 0.664307 0.846663 -0.196999
H17 H 0.770968 0.894143 -0.314057
H18 H 0.889205 0.870636 -0.293098
H19 H 0.855811 0.750359 -0.17201
H20 H 0.677702 0.793033 -0.320192
H21 H 0.741151 0.815017 -0.389978
H22 H 0.660623 0.893119 -0.414803
H23 H 0.606001 0.835752 -0.423919
H24 H 0.538089 0.90566 -0.348716
H25 H 0.552629 0.848149 -0.295813
H26 H 0.64949 0.94799 -0.288329
H27 H 0.586072 0.92614 -0.218463
H28 H 0.722472 0.891333 0.0474969
H29 H 1.22884 0.894678 0.313864
H30 H 1.25775 0.815202 0.389377
H31 H 1.32167 0.793332 0.319995
H32 H 1.39273 0.835646 0.424481
H33 H 1.33828 0.893157 0.415276
H34 H 1.44703 0.848263 0.296888
H35 H 1.46147 0.90557 0.350285
H36 H 1.11075 0.871267 0.292813
H37 H 0.97864 0.850036 0.279287
H38 H 0.811258 0.771987 0.205536
H39 H 1.33608 0.847241 0.197314
H40 H 1.35066 0.94835 0.289214
H41 H 1.41458 0.926516 0.219741
H42 H 0.905732 0.718003 0.147051
H43 H 1.10627 0.677988 0.094949
H44 H 1.08185 0.607681 0.0276633
H45 H 0.91813 0.606688 -0.0281936
H46 H 0.893414 0.676701 -0.0965266
H47 H 1.09394 0.716877 -0.148135
H48 H 1.06044 0.556321 -0.0960119
H49 H 0.969159 0.555528 -0.136128
H50 H 0.919412 0.503495 -0.0282246
H51 H 0.997964 0.471294 -0.0687071
H52 H 1.00442 0.472746 0.0738741
H53 H 1.08233 0.504803 0.032171
H54 H 0.940216 0.557772 0.0974725
H55 H 1.03144 0.558547 0.137821
H56 H 1.14388 0.751659 0.170201
H57 H 1.0355 1.13418 0.0782515
H58 H 1.13942 1.1849 0.0180932
H59 H 1.09098 1.18452 -0.0687526
H60 H 1.07023 1.26962 -0.00397425
H61 H 1.03641 1.23745 0.0772906
H62 H 0.961376 1.23664 -0.0787593
H63 H 0.926896 1.26888 0.00228516
H64 H 1.10672 1.06447 0.0961632
H65 H 1.18557 0.990839 0.126413
H66 H 1.30418 0.870783 0.082157
H67 H 0.964507 1.13365 -0.0787701
H68 H 0.908138 1.184 0.0678788
H69 H 0.859569 1.1835 -0.018887
H70 H 1.2785 0.892015 -0.0472971
H71 H 1.18892 0.969729 -0.206447
H72 H 1.23217 0.925203 -0.303818
H73 H 1.2822 0.815687 -0.256723
H74 H 1.18855 0.771416 -0.205393
H75 H 1.02118 0.849642 -0.279043
H76 H 1.22296 0.855213 -0.408988
H77 H 1.24579 0.789954 -0.386977
H78 H 1.38138 0.81386 -0.367909
H79 H 1.35128 0.834021 -0.458203
H80 H 1.42683 0.904181 -0.391321
H81 H 1.33398 0.924934 -0.412866
H82 H 1.38955 0.884734 -0.259072
H83 H 1.36652 0.949958 -0.281052
H84 H 1.13996 1.02436 -0.107432

#END

data_frm_0003
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   16.6661
_cell_length_b                   17.7738
_cell_length_c                   17.7629
_cell_angle_alpha                119.906
_cell_angle_beta                 92.8218
_cell_angle_gamma                107.193
_cell_volume                     4232.69
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.178557 0.276049 0.465287
N2 N 0.181146 0.646917 0.824485
N3 N 0.180813 0.288147 0.836125
N4 N 0.0278599 0.154805 0.836468
N5 N -0.324505 0.273456 0.364594
N6 N 0.0240386 0.17935 0.320155
N7 N -0.308617 -0.0897065 0.35839
N8 N -0.324413 -0.0890957 0.521915
N9 N 0.028679 0.696409 0.861328
N10 N -0.307493 0.448553 0.527523
N11 N -0.320969 0.431768 0.883039
N12 N -0.304559 0.278195 0.894946
C1 C 0.181228 0.260465 0.377093
C2 C 0.269164 0.254311 0.358329
C3 C 0.274878 0.230788 0.263457
C4 C 0.200361 0.139962 0.192962
C5 C 0.174382 0.353021 0.525967
C6 C 0.173725 0.376976 0.61844
C7 C 0.174068 0.464852 0.682502
C8 C 0.17456 0.489989 0.77152
C9 C 0.176204 0.583106 0.840222
C10 C 0.10626 0.16868 0.306177
C11 C 0.112486 0.145493 0.211099
C12 C 0.174519 0.425966 0.795394
C13 C 0.174201 0.337071 0.731553
C14 C 0.175589 0.269229 0.756168
C15 C 0.184453 0.217487 0.853785
C16 C 0.110909 0.19747 0.899053
C17 C -0.0275972 0.193707 0.86001
C18 C -0.114787 0.154677 0.802579
C19 C -0.140268 0.0734312 0.715918
C20 C 0.118706 0.129853 0.926837
C21 C 0.207678 0.16621 0.987592
C22 C 0.28067 0.186436 0.942902
C23 C 0.273449 0.253832 0.915231
C24 C 0.17361 0.313102 0.643533
C25 C -0.342322 0.348466 0.363949
C26 C -0.410687 0.305718 0.277632
C27 C -0.438366 0.37944 0.27457
C28 C -0.47144 0.432312 0.357426
C29 C -0.24899 0.27081 0.360224
C30 C -0.224773 0.196011 0.357526
C31 C -0.142431 0.194881 0.347304
C32 C -0.117987 0.123657 0.343318
C33 C -0.0315459 0.120816 0.331212
C34 C -0.37597 0.401477 0.447426
C35 C -0.403699 0.475275 0.443739
C36 C -0.176953 0.0539094 0.350046
C37 C -0.260318 0.0540597 0.3604
C38 C -0.323813 -0.0200479 0.366218
C39 C -0.376845 -0.16082 0.361268
C40 C -0.343066 -0.174107 0.434949
C41 C -0.248413 -0.0491092 0.572372
C42 C -0.223283 0.0366402 0.662672
C43 C -0.281773 0.0817693 0.696275
C44 C -0.411644 -0.255744 0.433088
C45 C -0.440148 -0.347045 0.340818
C46 C -0.473201 -0.333794 0.267593
C47 C -0.405233 -0.252759 0.268945
C48 C -0.283652 0.125044 0.364148
C49 C 0.111434 0.761952 0.871078
C50 C 0.119987 0.861709 0.943769
C51 C 0.208831 0.934916 0.96358
C52 C 0.282095 0.91022 0.989573
C53 C -0.0278048 0.650804 0.787458
C54 C -0.114738 0.584409 0.77144
C55 C -0.174545 0.540575 0.690312
C56 C -0.258274 0.477567 0.673516
C57 C -0.322436 0.431397 0.58837
C58 C 0.185346 0.737234 0.897597
C59 C 0.274176 0.811149 0.917409
C60 C -0.281154 0.458918 0.738869
C61 C -0.221576 0.502538 0.821049
C62 C -0.245312 0.484042 0.89101
C63 C -0.338445 0.420164 0.956799
C64 C -0.372469 0.314728 0.922531
C65 C -0.320584 0.207358 0.815789
C66 C -0.257475 0.162415 0.782025
C67 C -0.173492 0.198618 0.834922
C68 C -0.399927 0.299624 0.997134
C69 C -0.467272 0.342422 1.03512
C70 C -0.433768 0.446827 1.0689
C71 C -0.406339 0.462602 0.995054
C72 C -0.138838 0.564778 0.83674
H1 H 0.173094 0.317371 0.371826
H2 H 0.320754 0.320859 0.408499
H3 H 0.278503 0.200604 0.367725
H4 H 0.337527 0.224745 0.252226
H5 H 0.272147 0.288308 0.256699
H6 H 0.207736 0.081012 0.194094
H7 H 0.20286 0.125795 0.125613
H8 H 0.171683 0.406838 0.512734
H9 H 0.174335 0.515675 0.665136
H10 H 0.173776 0.59461 0.907006
H11 H 0.112827 0.112249 0.313278
H12 H 0.101746 0.199473 0.203081
H13 H 0.0595866 0.079196 0.162426
H14 H 0.175045 0.443539 0.863599
H15 H 0.172319 0.200644 0.70057
H16 H 0.175636 0.150695 0.791571
H17 H 0.118136 0.264796 0.959625
H18 H -0.0134443 0.258889 0.925496
H19 H -0.0938342 0.0400608 0.691644
H20 H 0.107173 0.0617663 0.866071
H21 H 0.0669528 0.118772 0.960413
H22 H 0.215929 0.230593 1.05133
H23 H 0.211079 0.114901 1.00374
H24 H 0.344071 0.216044 0.988224
H25 H 0.277137 0.120439 0.88357
H26 H 0.283597 0.322331 0.974868
H27 H 0.32393 0.265552 0.880548
H28 H 0.173414 0.244993 0.59292
H29 H -0.283682 0.399921 0.366318
H30 H -0.384257 0.270395 0.219908
H31 H -0.467104 0.251438 0.273537
H32 H -0.488581 0.345687 0.213305
H33 H -0.383054 0.429435 0.271534
H34 H -0.531419 0.383847 0.356061
H35 H -0.487755 0.487497 0.356569
H36 H -0.197373 0.324432 0.357365
H37 H -0.0957032 0.248591 0.341924
H38 H -0.0181351 0.063793 0.331743
H39 H -0.433 0.349471 0.446557
H40 H -0.345958 0.529111 0.448967
H41 H -0.428775 0.510205 0.502729
H42 H -0.159835 -0.00189683 0.347141
H43 H -0.386288 -0.012007 0.376576
H44 H -0.433697 -0.141157 0.377245
H45 H -0.284734 -0.19114 0.420397
H46 H -0.196887 -0.0768081 0.551238
H47 H -0.346157 0.0522416 0.653961
H48 H -0.467686 -0.236409 0.451831
H49 H -0.385178 -0.264683 0.484622
H50 H -0.385214 -0.369873 0.325565
H51 H -0.490537 -0.402497 0.341898
H52 H -0.490006 -0.398295 0.201463
H53 H -0.532967 -0.319576 0.278118
H54 H -0.347785 -0.269742 0.251594
H55 H -0.430229 -0.241495 0.218559
H56 H -0.347602 0.126844 0.371976
H57 H 0.117705 0.758905 0.807992
H58 H 0.0679118 0.877732 0.922082
H59 H 0.109381 0.862935 1.00493
H60 H 0.21285 1.00438 1.01714
H61 H 0.216202 0.938425 0.904055
H62 H 0.279437 0.915099 1.05363
H63 H 0.34535 0.960746 0.999998
H64 H -0.0147974 0.65892 0.731041
H65 H -0.157731 0.554357 0.638723
H66 H -0.384908 0.38109 0.580833
H67 H 0.177442 0.737288 0.9591
H68 H 0.283444 0.807774 0.855134
H69 H 0.324921 0.792712 0.937768
H70 H -0.345294 0.410576 0.727676
H71 H -0.1931 0.519271 0.951583
H72 H -0.279572 0.454926 1.01082
H73 H -0.429677 0.279543 0.866613
H74 H -0.383522 0.174956 0.767999
H75 H -0.155614 0.261412 0.901552
H76 H -0.342139 0.330904 1.05067
H77 H -0.425327 0.224345 0.970279
H78 H -0.527456 0.305855 0.982912
H79 H -0.48337 0.332116 1.0894
H80 H -0.48358 0.476097 1.09262
H81 H -0.378227 0.484737 1.1266
H82 H -0.462931 0.431109 0.940141
H83 H -0.379618 0.537541 1.02046
H84 H -0.0915596 0.599449 0.899581

#END

data_frm_0004
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   17.761
_cell_length_b                   22.9161
_cell_length_c                   21.244
_cell_angle_alpha                90
_cell_angle_beta                 104.614
_cell_angle_gamma                90
_cell_volume                     8366.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.622767 0.582505 0.608828
N2 N 0.8541 0.378487 0.755957
N3 N 0.729051 0.575345 0.923834
N4 N 0.821918 0.674612 0.986518
N5 N 1.05593 0.669851 0.535268
N6 N 0.689389 0.661981 0.529766
N7 N 0.9094 0.866349 0.689255
N8 N 0.970011 0.868648 0.830647
N9 N 1.0223 0.377364 0.769745
N10 N 1.14878 0.570837 0.59859
N11 N 1.25487 0.58222 0.913451
N12 N 1.18807 0.663654 0.990884
C1 C 0.589977 0.59063 0.539421
C2 C 0.501698 0.579 0.523781
C3 C 0.461399 0.590963 0.452021
C4 C 0.477542 0.653536 0.432899
C5 C 0.671224 0.540976 0.627501
C6 C 0.706346 0.527911 0.696877
C7 C 0.755511 0.479624 0.713552
C8 C 0.789035 0.465715 0.779394
C9 C 0.840189 0.414336 0.79774
C10 C 0.606088 0.653809 0.520369
C11 C 0.565376 0.665502 0.448276
C12 C 0.772817 0.500836 0.828186
C13 C 0.72333 0.549681 0.81212
C14 C 0.704646 0.586653 0.863206
C15 C 0.705338 0.61348 0.97009
C16 C 0.778448 0.637001 1.01979
C17 C 0.893441 0.662724 0.991099
C18 C 0.943475 0.69904 0.960778
C19 C 0.913453 0.747993 0.92227
C20 C 0.75484 0.672757 1.07335
C21 C 0.703134 0.637595 1.10768
C22 C 0.630773 0.614052 1.05838
C23 C 0.653801 0.57832 1.00502
C24 C 0.690588 0.562961 0.746654
C25 C 1.09902 0.631751 0.502155
C26 C 1.12232 0.666895 0.448047
C27 C 1.17332 0.63118 0.413656
C28 C 1.24592 0.607802 0.462798
C29 C 0.984358 0.658405 0.530813
C30 C 0.934526 0.695315 0.560795
C31 C 0.855579 0.681875 0.550441
C32 C 0.80646 0.716774 0.577735
C33 C 0.722606 0.703575 0.566424
C34 C 1.17237 0.608383 0.551762
C35 C 1.22328 0.572634 0.516814
C36 C 0.837536 0.765097 0.615664
C37 C 0.917111 0.779247 0.626575
C38 C 0.950529 0.830737 0.66576
C39 C 0.947424 0.917006 0.724697
C40 C 0.932278 0.918502 0.793365
C41 C 0.928644 0.83373 0.854786
C42 C 0.961622 0.782368 0.894482
C43 C 1.04098 0.767586 0.905076
C44 C 0.965516 0.97499 0.829333
C45 C 0.933102 1.02998 0.79048
C46 C 0.947688 1.02838 0.7222
C47 C 0.914648 0.972329 0.686064
C48 C 0.965059 0.74428 0.599167
C49 C 0.972487 0.327279 0.747315
C50 C 1.02077 0.271071 0.766027
C51 C 0.970917 0.215738 0.748767
C52 C 0.902027 0.216756 0.780302
C53 C 1.03714 0.412053 0.727356
C54 C 1.08875 0.463316 0.744857
C55 C 1.10523 0.497599 0.695501
C56 C 1.1549 0.54646 0.710759
C57 C 1.17344 0.582778 0.659073
C58 C 0.903129 0.328207 0.779296
C59 C 0.853551 0.272485 0.761723
C60 C 1.18757 0.560576 0.77597
C61 C 1.1715 0.526442 0.826331
C62 C 1.20631 0.540626 0.895488
C63 C 1.28745 0.591541 0.982696
C64 C 1.27133 0.655195 1.00031
C65 C 1.1552 0.705268 0.954034
C66 C 1.07161 0.719161 0.943101
C67 C 1.02225 0.684949 0.97083
C68 C 1.31207 0.668139 1.07206
C69 C 1.39997 0.656145 1.0877
C70 C 1.41607 0.59314 1.07014
C71 C 1.37581 0.579829 0.998742
C72 C 1.12217 0.478171 0.810496
H1 H 0.616385 0.560809 0.510057
H2 H 0.492209 0.533673 0.536602
H3 H 0.476489 0.606871 0.555292
H4 H 0.398496 0.583586 0.443457
H5 H 0.48263 0.559887 0.420943
H6 H 0.449948 0.684614 0.459613
H7 H 0.451273 0.660905 0.380873
H8 H 0.689278 0.511913 0.592468
H9 H 0.768611 0.451704 0.6762
H10 H 0.865274 0.408407 0.850446
H11 H 0.581814 0.683636 0.551169
H12 H 0.592349 0.637719 0.417863
H13 H 0.576584 0.71091 0.436684
H14 H 0.797761 0.49109 0.879363
H15 H 0.667466 0.624849 0.845419
H16 H 0.672031 0.651647 0.945932
H17 H 0.812937 0.598809 1.04233
H18 H 0.92217 0.624534 1.01865
H19 H 0.852006 0.758384 0.914848
H20 H 0.72397 0.712089 1.05107
H21 H 0.807842 0.687648 1.10849
H22 H 0.73652 0.600848 1.13421
H23 H 0.686147 0.665156 1.14411
H24 H 0.595832 0.586973 1.08295
H25 H 0.593707 0.65088 1.03623
H26 H 0.685765 0.538997 1.02616
H27 H 0.601878 0.563302 0.968647
H28 H 0.652158 0.600379 0.732886
H29 H 1.06423 0.593513 0.480133
H30 H 1.06917 0.68178 0.413067
H31 H 1.15355 0.706309 0.46978
H32 H 1.19018 0.658295 0.376803
H33 H 1.13955 0.594317 0.387689
H34 H 1.28328 0.644626 0.484402
H35 H 1.28046 0.580311 0.438181
H36 H 0.955338 0.620185 0.503503
H37 H 0.830372 0.64444 0.521033
H38 H 0.689988 0.732562 0.591633
H39 H 1.2059 0.646645 0.575287
H40 H 1.19097 0.533242 0.496233
H41 H 1.27539 0.557728 0.553018
H42 H 0.800983 0.792784 0.637283
H43 H 1.01373 0.836987 0.672692
H44 H 1.01119 0.915921 0.731231
H45 H 0.868479 0.917895 0.786876
H46 H 0.865428 0.840133 0.84747
H47 H 1.0777 0.794782 0.883096
H48 H 1.02922 0.97395 0.838396
H49 H 0.952442 0.975356 0.87715
H50 H 0.870143 1.03313 0.786005
H51 H 0.959832 1.069 0.817041
H52 H 0.921457 1.06666 0.693855
H53 H 1.01066 1.03078 0.726488
H54 H 0.850899 0.971836 0.677138
H55 H 0.927526 0.970431 0.638198
H56 H 1.02667 0.754216 0.606696
H57 H 0.94793 0.327898 0.693997
H58 H 1.06829 0.27118 0.741512
H59 H 1.04811 0.272178 0.81858
H60 H 1.00715 0.176921 0.764397
H61 H 0.948702 0.212578 0.695618
H62 H 0.924195 0.21451 0.833567
H63 H 0.864925 0.17824 0.765549
H64 H 1.01228 0.4054 0.674736
H65 H 1.08026 0.487185 0.644457
H66 H 1.2107 0.621033 0.67621
H67 H 0.927659 0.329509 0.832587
H68 H 0.826343 0.272777 0.709183
H69 H 0.806002 0.273933 0.786193
H70 H 1.22604 0.598043 0.789132
H71 H 1.18795 0.512355 0.931041
H72 H 1.26098 0.562398 1.01264
H73 H 1.2956 0.68428 0.968871
H74 H 1.18802 0.733814 0.928546
H75 H 1.04702 0.647424 1.00032
H76 H 1.2852 0.641102 1.10315
H77 H 1.30089 0.713777 1.0826
H78 H 1.42752 0.686506 1.06015
H79 H 1.42629 0.664521 1.13952
H80 H 1.479 0.585587 1.07899
H81 H 1.39481 0.56285 1.10196
H82 H 1.40113 0.606795 0.966535
H83 H 1.38524 0.534153 0.987056
H84 H 1.10879 0.451063 0.848377

#END

data_frm_0005
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   17.6569
_cell_length_b                   25.6389
_cell_length_c                   19.0444
_cell_angle_alpha                90
_cell_angle_beta                 100.995
_cell_angle_gamma                90
_cell_volume                     8463.21
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.258156 0.591159 0.95432
N2 N 0.0430579 0.409466 0.78316
N3 N 0.193888 0.585483 0.607815
N4 N 0.108731 0.674466 0.535835
N5 N -0.191089 0.66986 1.01384
N6 N 0.179938 0.662183 1.03715
N7 N -0.020391 0.845491 0.854565
N8 N -0.0623081 0.847898 0.69844
N9 N -0.12567 0.408772 0.760234
N10 N -0.27688 0.581632 0.940442
N11 N -0.340906 0.592517 0.594181
N12 N -0.262127 0.665319 0.513699
C1 C 0.281847 0.59824 1.03114
C2 C 0.369192 0.587667 1.05223
C3 C 0.400187 0.598169 1.13196
C4 C 0.381402 0.654086 1.15216
C5 C 0.211429 0.554148 0.931636
C6 C 0.185336 0.542655 0.854742
C7 C 0.1376 0.499611 0.834156
C8 C 0.112635 0.487353 0.761155
C9 C 0.0630899 0.441546 0.73866
C10 C 0.263113 0.654709 1.05125
C11 C 0.294473 0.664959 1.13138
C12 C 0.135977 0.518802 0.709165
C13 C 0.184136 0.56233 0.729086
C14 C 0.210301 0.59543 0.674732
C15 C 0.224491 0.619601 0.558951
C16 C 0.157287 0.640835 0.501693
C17 C 0.0367697 0.663979 0.527435
C18 C -0.0180333 0.696477 0.558048
C19 C 0.00727722 0.740111 0.601389
C20 C 0.188783 0.672839 0.444886
C21 C 0.245838 0.641386 0.410014
C22 C 0.31234 0.620134 0.466777
C23 C 0.281458 0.588141 0.523412
C24 C 0.208337 0.574037 0.80166
C25 C -0.239526 0.635824 1.04755
C26 C -0.270494 0.667183 1.10521
C27 C -0.327131 0.635301 1.13994
C28 C -0.394061 0.614605 1.08317
C29 C -0.11914 0.659504 1.02202
C30 C -0.0642956 0.692445 0.992011
C31 C 0.0142972 0.680275 1.00692
C32 C 0.0680296 0.711434 0.9798
C33 C 0.151483 0.69947 0.995989
C34 C -0.307146 0.61515 0.990205
C35 C -0.363756 0.583226 1.02557
C36 C 0.0419371 0.754744 0.937375
C37 C -0.0372128 0.767548 0.921831
C38 C -0.0654976 0.813691 0.877968
C39 C -0.0538649 0.890902 0.81454
C40 C -0.0289892 0.892328 0.740819
C41 C -0.0171356 0.816648 0.674109
C42 C -0.0452975 0.77087 0.629344
C43 C -0.124386 0.757814 0.614036
C44 C -0.0575154 0.942934 0.700462
C45 C -0.0298032 0.991965 0.744294
C46 C -0.0540438 0.990439 0.817618
C47 C -0.025754 0.940223 0.858146
C48 C -0.0897729 0.736339 0.94915
C49 C -0.0784168 0.363879 0.78672
C50 C -0.125025 0.313759 0.76396
C51 C -0.0770611 0.264178 0.784829
C52 C -0.00281463 0.265034 0.753922
C53 C -0.14644 0.439732 0.805599
C54 C -0.196173 0.485673 0.784371
C55 C -0.219601 0.516263 0.837202
C56 C -0.267667 0.56005 0.818491
C57 C -0.293485 0.592449 0.873751
C58 C -0.00363724 0.364635 0.755362
C59 C 0.0440088 0.314723 0.776551
C60 C -0.291749 0.572828 0.746301
C61 C -0.26861 0.542382 0.692361
C62 C -0.2943 0.555232 0.615794
C63 C -0.364356 0.601024 0.517603
C64 C -0.345309 0.657928 0.499512
C65 C -0.233723 0.702408 0.555335
C66 C -0.150392 0.71466 0.571207
C67 C -0.0966149 0.684031 0.543377
C68 C -0.376667 0.669693 0.419847
C69 C -0.463711 0.659151 0.398688
C70 C -0.482715 0.602839 0.416732
C71 C -0.451803 0.590744 0.495987
C72 C -0.220945 0.499125 0.711701
H1 H 0.250881 0.571585 1.06162
H2 H 0.380413 0.547159 1.03864
H3 H 0.399231 0.612582 1.01937
H4 H 0.462777 0.591454 1.14421
H5 H 0.37424 0.570376 1.16453
H6 H 0.413209 0.681867 1.12461
H7 H 0.400888 0.660538 1.20982
H8 H 0.188152 0.528158 0.968659
H9 H 0.119022 0.474615 0.873932
H10 H 0.0449162 0.43638 0.680328
H11 H 0.292108 0.681378 1.01913
H12 H 0.262799 0.640128 1.16295
H13 H 0.281689 0.705551 1.14356
H14 H 0.117708 0.510212 0.65247
H15 H 0.245693 0.629475 0.695912
H16 H 0.255077 0.653619 0.586843
H17 H 0.125272 0.606793 0.475493
H18 H 0.0112978 0.629931 0.496058
H19 H 0.0686269 0.749278 0.612386
H20 H 0.217157 0.707905 0.470636
H21 H 0.139934 0.686302 0.404328
H22 H 0.215513 0.60864 0.379526
H23 H 0.268224 0.666037 0.371411
H24 H 0.351085 0.595907 0.441698
H25 H 0.347009 0.652943 0.492673
H26 H 0.25181 0.553091 0.498836
H27 H 0.329044 0.574563 0.565225
H28 H 0.245571 0.607391 0.818523
H29 H -0.207422 0.601549 1.07293
H30 H -0.22136 0.680341 1.14569
H31 H -0.299028 0.702511 1.08033
H32 H -0.34923 0.659499 1.17919
H33 H -0.296613 0.602248 1.16956
H34 H -0.428832 0.647627 1.05812
H35 H -0.432615 0.590062 1.10812
H36 H -0.0936309 0.625233 1.05286
H37 H 0.0356494 0.646721 1.03987
H38 H 0.188166 0.725369 0.970313
H39 H -0.337761 0.64945 0.963257
H40 H -0.33399 0.547932 1.04926
H41 H -0.411678 0.570061 0.983793
H42 H 0.0821149 0.779468 0.915777
H43 H -0.12863 0.819409 0.867474
H44 H -0.11766 0.890048 0.804419
H45 H 0.0348142 0.891666 0.750891
H46 H 0.0459971 0.822253 0.685071
H47 H -0.164573 0.78215 0.636236
H48 H -0.120885 0.942129 0.687607
H49 H -0.0376435 0.943315 0.649259
H50 H 0.0334557 0.994659 0.752155
H51 H -0.0530912 1.02692 0.714388
H52 H -0.0312099 1.02456 0.849724
H53 H -0.11733 0.992709 0.809987
H54 H 0.037677 0.939655 0.870841
H55 H -0.0454443 0.938467 0.909427
H56 H -0.151193 0.745338 0.938101
H57 H -0.0608842 0.364309 0.845681
H58 H -0.176623 0.313894 0.788277
H59 H -0.145489 0.314893 0.70571
H60 H -0.111804 0.229584 0.766053
H61 H -0.0618888 0.261228 0.843483
H62 H -0.0179303 0.263149 0.695131
H63 H 0.0326321 0.230518 0.771547
H64 H -0.128523 0.433654 0.863786
H65 H -0.201361 0.506829 0.89367
H66 H -0.328764 0.626741 0.853551
H67 H -0.0211463 0.365941 0.696431
H68 H 0.0643414 0.314853 0.834795
H69 H 0.0956278 0.315972 0.752303
H70 H -0.328799 0.606416 0.730339
H71 H -0.270863 0.529997 0.578017
H72 H -0.333456 0.574978 0.486302
H73 H -0.374168 0.683918 0.532537
H74 H -0.270431 0.727926 0.581512
H75 H -0.117798 0.65059 0.510089
H76 H -0.345207 0.645527 0.387329
H77 H -0.363696 0.710478 0.409119
H78 H -0.495348 0.686287 0.42735
H79 H -0.483212 0.666772 0.341296
H80 H -0.545359 0.596204 0.404137
H81 H -0.456855 0.575777 0.383133
H82 H -0.481832 0.614836 0.52979
H83 H -0.46316 0.549915 0.508034
H84 H -0.202227 0.474931 0.671163

#END

data_frm_0006
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   17.78
_cell_length_b                   25.5059
_cell_length_c                   20.6004
_cell_angle_alpha                90
_cell_angle_beta                 67.6951
_cell_angle_gamma                90
_cell_volume                     8643.17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.511192 0.408373 0.271578
N2 N 0.259985 0.583707 0.4619
N3 N 0.384212 0.593388 0.122896
N4 N 0.508912 0.66578 0.0349593
N5 N 0.799322 0.590911 0.432059
N6 N 0.671306 0.408079 0.28066
N7 N 0.922758 0.584159 0.0927995
N8 N 0.876918 0.673571 0.0268377
N9 N 0.307317 0.672336 0.528392
N10 N 0.674927 0.663036 0.521022
N11 N 0.5712 0.847938 0.355777
N12 N 0.613739 0.847889 0.203758
C1 C 0.544299 0.363007 0.294345
C2 C 0.508199 0.312911 0.275777
C3 C 0.544793 0.262873 0.293296
C4 C 0.637923 0.262929 0.256734
C5 C 0.465972 0.439978 0.318162
C6 C 0.427473 0.486467 0.300875
C7 C 0.374985 0.517562 0.355074
C8 C 0.336594 0.561765 0.34011
C9 C 0.280071 0.594554 0.396892
C10 C 0.638134 0.363081 0.257188
C11 C 0.674409 0.312694 0.274987
C12 C 0.351618 0.574433 0.270235
C13 C 0.404389 0.543438 0.21498
C14 C 0.419798 0.555848 0.140894
C15 C 0.401767 0.601283 0.0486511
C16 C 0.431231 0.658296 0.0280412
C17 C 0.515361 0.702902 0.0742559
C18 C 0.592145 0.714868 0.0833231
C19 C 0.662373 0.683986 0.0509921
C20 C 0.442286 0.669329 -0.0487212
C21 C 0.364465 0.658234 -0.0621393
C22 C 0.335007 0.601765 -0.0414508
C23 C 0.323708 0.59053 0.0349146
C24 C 0.442067 0.499765 0.230639
C25 C 0.781808 0.598074 0.506419
C26 C 0.859864 0.586848 0.519978
C27 C 0.848575 0.597376 0.596519
C28 C 0.819297 0.653755 0.617996
C29 C 0.763532 0.55376 0.413528
C30 C 0.778835 0.541954 0.339269
C31 C 0.740973 0.498683 0.32304
C32 C 0.755323 0.486079 0.252623
C33 C 0.716622 0.439986 0.234627
C34 C 0.752545 0.655019 0.52791
C35 C 0.741462 0.665263 0.604799
C36 C 0.807762 0.517493 0.1988
C37 C 0.846452 0.561313 0.214318
C38 C 0.903043 0.594417 0.157905
C39 C 0.981633 0.617942 0.0415693
C40 C 0.945155 0.639422 -0.0105212
C41 C 0.807738 0.663272 0.0242986
C42 C 0.734879 0.696093 0.059354
C43 C 0.737352 0.739595 0.100832
C44 C 1.00951 0.67109 -0.0694166
C45 C 1.08669 0.638917 -0.108003
C46 C 1.12266 0.617328 -0.0563303
C47 C 1.05901 0.58569 0.00238249
C48 C 0.831708 0.573275 0.284356
C49 C 0.23895 0.63822 0.565548
C50 C 0.175234 0.669725 0.625154
C51 C 0.0977635 0.637754 0.663686
C52 C 0.0610183 0.617118 0.612103
C53 C 0.376322 0.661885 0.53111
C54 C 0.449151 0.694799 0.496848
C55 C 0.521589 0.682217 0.505121
C56 C 0.591864 0.713227 0.473577
C57 C 0.668641 0.700687 0.482448
C58 C 0.201716 0.617539 0.513565
C59 C 0.123988 0.58558 0.552755
C60 C 0.588651 0.756837 0.433563
C61 C 0.516069 0.770046 0.424691
C62 C 0.511736 0.816356 0.383031
C63 C 0.559996 0.893191 0.317418
C64 C 0.626 0.892837 0.24206
C65 C 0.673027 0.816309 0.175635
C66 C 0.668223 0.770567 0.13329
C67 C 0.595548 0.757846 0.124303
C68 C 0.620792 0.943161 0.202464
C69 C 0.62712 0.992994 0.242003
C70 C 0.561908 0.993357 0.31673
C71 C 0.566633 0.943414 0.356644
C72 C 0.446933 0.738945 0.45623
H1 H 0.529862 0.36355 0.351528
H2 H 0.441985 0.313516 0.303893
H3 H 0.519554 0.313854 0.219491
H4 H 0.518967 0.228265 0.277591
H5 H 0.527895 0.260148 0.350396
H6 H 0.654839 0.260692 0.199609
H7 H 0.663783 0.228103 0.2719
H8 H 0.452508 0.434028 0.374602
H9 H 0.362428 0.508204 0.40981
H10 H 0.255309 0.629084 0.379476
H11 H 0.652593 0.364173 0.200033
H12 H 0.663227 0.313089 0.331252
H13 H 0.740718 0.313453 0.246759
H14 H 0.32273 0.608249 0.257153
H15 H 0.46411 0.530161 0.10172
H16 H 0.450419 0.574816 0.0152915
H17 H 0.383722 0.68467 0.0629785
H18 H 0.463497 0.728554 0.103426
H19 H 0.658767 0.650632 0.0193057
H20 H 0.492285 0.644854 -0.0832488
H21 H 0.461372 0.710277 -0.061169
H22 H 0.316446 0.685748 -0.0315484
H23 H 0.375719 0.665291 -0.117668
H24 H 0.277573 0.594844 -0.048435
H25 H 0.379764 0.57429 -0.0765623
H26 H 0.274616 0.615066 0.0706485
H27 H 0.305398 0.549606 0.0487363
H28 H 0.483024 0.475146 0.189013
H29 H 0.733044 0.571564 0.539374
H30 H 0.878009 0.54598 0.505621
H31 H 0.909054 0.611485 0.484603
H32 H 0.906058 0.590226 0.603369
H33 H 0.803807 0.569715 0.631225
H34 H 0.867311 0.681356 0.587717
H35 H 0.808141 0.660317 0.673638
H36 H 0.719266 0.527854 0.452413
H37 H 0.699991 0.473782 0.364256
H38 H 0.729994 0.434627 0.178114
H39 H 0.800178 0.681551 0.493412
H40 H 0.691387 0.640588 0.638955
H41 H 0.722359 0.706146 0.61793
H42 H 0.819954 0.508675 0.144019
H43 H 0.928343 0.628472 0.175791
H44 H 0.998107 0.6521 0.0665272
H45 H 0.926525 0.605264 -0.0339919
H46 H 0.798496 0.629084 -0.00466078
H47 H 0.794267 0.748492 0.106841
H48 H 1.0248 0.706274 -0.0461498
H49 H 0.982431 0.684803 -0.106187
H50 H 1.07208 0.606036 -0.135766
H51 H 1.13157 0.663369 -0.148117
H52 H 1.17582 0.592572 -0.0839683
H53 H 1.14436 0.650148 -0.0333915
H54 H 1.04171 0.550538 -0.0196188
H55 H 1.08413 0.571852 0.0404848
H56 H 0.860822 0.606818 0.297867
H57 H 0.257539 0.603673 0.588346
H58 H 0.202962 0.682801 0.661786
H59 H 0.160125 0.705328 0.60254
H60 H 0.0534251 0.662068 0.704391
H61 H 0.112293 0.604418 0.690789
H62 H 0.0396435 0.650465 0.589748
H63 H 0.00764132 0.592528 0.63963
H64 H 0.385345 0.62745 0.559825
H65 H 0.5251 0.648396 0.536131
H66 H 0.720607 0.72636 0.453706
H67 H 0.185533 0.652071 0.489055
H68 H 0.140918 0.550043 0.574176
H69 H 0.0982474 0.572466 0.514766
H70 H 0.641948 0.781428 0.408605
H71 H 0.452929 0.822224 0.37739
H72 H 0.500145 0.892678 0.312579
H73 H 0.685764 0.891628 0.246941
H74 H 0.732036 0.8218 0.180972
H75 H 0.542285 0.782372 0.14988
H76 H 0.562916 0.942942 0.194829
H77 H 0.669268 0.942223 0.149954
H78 H 0.687691 0.995042 0.2447
H79 H 0.621152 1.02781 0.212897
H80 H 0.568879 1.02805 0.345631
H81 H 0.501425 0.996208 0.314012
H82 H 0.624454 0.942387 0.364372
H83 H 0.518092 0.943022 0.409146
H84 H 0.390082 0.748246 0.450252

#END

data_frm_0007
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   17.6778
_cell_length_b                   22.3972
_cell_length_c                   21.5368
_cell_angle_alpha                90
_cell_angle_beta                 85.3124
_cell_angle_gamma                90
_cell_volume                     8498.61
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.605963 0.364166 0.242694
N2 N 0.400947 0.559403 0.402237
N3 N 0.424668 0.567507 0.100478
N4 N 0.519234 0.652134 0.0254166
N5 N 0.93068 0.584521 0.398439
N6 N 0.768642 0.369233 0.257834
N7 N 0.954489 0.573906 0.0965906
N8 N 0.884136 0.672801 0.033868
N9 N 0.462735 0.663152 0.463521
N10 N 0.828439 0.664365 0.472822
N11 N 0.665519 0.868001 0.316623
N12 N 0.663254 0.866208 0.18078
C1 C 0.648359 0.3141 0.265252
C2 C 0.609691 0.255545 0.247427
C3 C 0.654281 0.200157 0.265434
C4 C 0.736569 0.202508 0.236348
C5 C 0.572692 0.399624 0.282579
C6 C 0.526458 0.4509 0.264733
C7 C 0.488187 0.485704 0.311206
C8 C 0.442887 0.534438 0.295498
C9 C 0.401246 0.571066 0.34411
C10 C 0.731174 0.316472 0.235654
C11 C 0.775561 0.260687 0.253906
C12 C 0.436587 0.547904 0.23272
C13 C 0.47482 0.513221 0.18531
C14 C 0.467689 0.526333 0.118735
C15 C 0.419902 0.575552 0.0339042
C16 C 0.440004 0.640941 0.0158738
C17 C 0.535117 0.695384 0.0608609
C18 C 0.613828 0.711677 0.0722624
C19 C 0.676262 0.678173 0.0463519
C20 C 0.427805 0.652288 -0.0532921
C21 C 0.346721 0.636858 -0.0686874
C22 C 0.326622 0.572082 -0.0505843
C23 C 0.338462 0.56049 0.0182188
C24 C 0.519596 0.465078 0.201602
C25 C 0.934659 0.593632 0.464955
C26 C 1.0173 0.58367 0.480726
C27 C 1.02796 0.596863 0.549443
C28 C 1.0018 0.660497 0.566997
C29 C 0.891588 0.540712 0.380524
C30 C 0.885694 0.52625 0.314069
C31 C 0.845564 0.475452 0.298216
C32 C 0.839873 0.460144 0.235199
C33 C 0.798545 0.406068 0.217744
C34 C 0.908489 0.657919 0.482507
C35 C 0.919476 0.670795 0.551547
C36 C 0.874632 0.496493 0.188368
C37 C 0.915344 0.547923 0.203604
C38 C 0.953372 0.586258 0.154587
C39 C 0.996298 0.613206 0.0523575
C40 C 0.943266 0.635396 0.00337115
C41 C 0.814842 0.658783 0.0286985
C42 C 0.750487 0.694478 0.0569308
C43 C 0.762664 0.744902 0.0941213
C44 C 0.988417 0.672311 -0.0475528
C45 C 1.05602 0.637422 -0.0787993
C46 C 1.10843 0.615092 -0.0302056
C47 C 1.06392 0.578216 0.0205744
C48 C 0.92055 0.562487 0.266259
C49 C 0.407321 0.622874 0.494593
C50 C 0.359416 0.65787 0.545475
C51 C 0.295179 0.619766 0.577378
C52 C 0.244453 0.594033 0.529309
C53 C 0.533096 0.65355 0.469081
C54 C 0.593897 0.692678 0.440821
C55 C 0.669442 0.680888 0.451584
C56 C 0.728591 0.71781 0.425714
C57 C 0.808643 0.70622 0.437193
C58 C 0.355991 0.597063 0.446141
C59 C 0.291704 0.55897 0.478635
C60 C 0.711093 0.766501 0.388849
C61 C 0.635195 0.778988 0.377522
C62 C 0.615936 0.830688 0.339085
C63 C 0.640431 0.918331 0.280894
C64 C 0.684214 0.918531 0.215503
C65 C 0.71603 0.831623 0.158228
C66 C 0.701372 0.778557 0.120177
C67 C 0.626833 0.761536 0.109034
C68 C 0.664474 0.97481 0.178843
C69 C 0.679574 1.03253 0.21437
C70 C 0.636403 1.03236 0.279227
C71 C 0.65574 0.976499 0.316133
C72 C 0.577185 0.742007 0.403444
H1 H 0.650733 0.315423 0.31641
H2 H 0.551764 0.254653 0.270035
H3 H 0.604397 0.255828 0.19694
H4 H 0.625844 0.159625 0.250488
H5 H 0.654366 0.197682 0.316455
H6 H 0.736772 0.199335 0.185363
H7 H 0.768877 0.164033 0.251597
H8 H 0.576197 0.393577 0.333178
H9 H 0.492287 0.475759 0.360332
H10 H 0.369389 0.609193 0.326878
H11 H 0.728733 0.317015 0.184504
H12 H 0.78093 0.261926 0.304368
H13 H 0.833456 0.263123 0.231191
H14 H 0.401936 0.585178 0.219245
H15 H 0.501908 0.497734 0.0854547
H16 H 0.460199 0.546333 0.00608826
H17 H 0.401307 0.670131 0.0451647
H18 H 0.490428 0.723478 0.0847619
H19 H 0.665226 0.639447 0.0178717
H20 H 0.469004 0.62536 -0.0821309
H21 H 0.440872 0.699245 -0.0641917
H22 H 0.306181 0.667235 -0.043363
H23 H 0.341216 0.644113 -0.118561
H24 H 0.267565 0.562192 -0.0593131
H25 H 0.362584 0.541547 -0.0801374
H26 H 0.298535 0.587546 0.0481784
H27 H 0.326576 0.513613 0.0303985
H28 H 0.549679 0.437547 0.165947
H29 H 0.89717 0.562559 0.492984
H30 H 1.03356 0.537476 0.468958
H31 H 1.05464 0.612581 0.450536
H32 H 1.08783 0.590737 0.558206
H33 H 0.995037 0.564634 0.579253
H34 H 1.03929 0.692843 0.541343
H35 H 1.00667 0.668743 0.616833
H36 H 0.860299 0.510599 0.414119
H37 H 0.818174 0.446632 0.334049
H38 H 0.79557 0.399242 0.167201
H39 H 0.944414 0.688941 0.453024
H40 H 0.880911 0.641776 0.580595
H41 H 0.901908 0.716953 0.562162
H42 H 0.871182 0.485724 0.13938
H43 H 0.981984 0.626206 0.1715
H44 H 1.01816 0.653123 0.0752871
H45 H 0.919695 0.595439 -0.0183197
H46 H 0.799044 0.618979 0.00245043
H47 H 0.820808 0.756992 0.101921
H48 H 1.00852 0.713323 -0.0262028
H49 H 0.949738 0.686272 -0.0821733
H50 H 1.03512 0.598961 -0.104203
H51 H 1.08765 0.665884 -0.113458
H52 H 1.15483 0.588079 -0.0526655
H53 H 1.13497 0.653612 -0.00886076
H54 H 1.04217 0.537214 0.000294716
H55 H 1.10105 0.564072 0.0563173
H56 H 0.951696 0.601879 0.279378
H57 H 0.434595 0.584628 0.516429
H58 H 0.397146 0.674393 0.579705
H59 H 0.335598 0.697428 0.523934
H60 H 0.261457 0.64683 0.612065
H61 H 0.319592 0.582863 0.602926
H62 H 0.214584 0.630823 0.507756
H63 H 0.200625 0.564889 0.5522
H64 H 0.55254 0.615263 0.495853
H65 H 0.68401 0.643149 0.480209
H66 H 0.850627 0.736531 0.413122
H67 H 0.330629 0.635336 0.422854
H68 H 0.316962 0.519536 0.49916
H69 H 0.255548 0.542449 0.443262
H70 H 0.755599 0.795703 0.368265
H71 H 0.555178 0.835335 0.331375
H72 H 0.579225 0.915708 0.273925
H73 H 0.745442 0.919198 0.222506
H74 H 0.776258 0.839907 0.165537
H75 H 0.579751 0.78823 0.12963
H76 H 0.604386 0.972529 0.169432
H77 H 0.697487 0.974237 0.133389
H78 H 0.740768 1.03688 0.219401
H79 H 0.663029 1.07136 0.187364
H80 H 0.649893 1.07265 0.305312
H81 H 0.575003 1.03358 0.274117
H82 H 0.715853 0.977377 0.325652
H83 H 0.622723 0.975549 0.361601
H84 H 0.51809 0.750614 0.395477

#END
