#######################################################################
#
# CIF containing the lowest energy predicted crystal structures of CC4RS.
# Structures are ordered in increasing lattice energy.
#
#######################################################################

data_frm_0001
_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                   17.157900
_cell_length_b                   54.264200
_cell_length_c                   17.157500
_cell_angle_alpha                129.231000
_cell_angle_beta                 119.991000
_cell_angle_gamma                108.446000
_cell_volume                     3570.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.4236 0.147345 0.242874
N2 N -0.07788 0.13469 0.204376
N3 N 0.704214 0.51908 1.35823
N4 N 1.23362 0.699497 2.08002
N5 N -0.038293 0.147748 0.808774
N6 N -0.446981 0.135279 0.387463
N7 N 0.69286 0.519449 1.91133
N8 N 1.24649 0.699702 2.46452
N9 N 0.138541 0.146657 0.420701
N10 N 0.103098 0.134646 0.756892
N11 N 1.25445 0.518229 1.91954
N12 N 1.61626 0.698944 2.44963
C1 C -0.655896 0.075486 0.033561
C2 C -0.849534 0.03662 -0.173413
C3 C -0.999642 0.000111 -0.248776
C4 C -0.386559 0.131836 0.201392
C5 C -0.153629 0.201392 0.407583
C6 C -0.136662 0.176744 0.333402
C7 C 0.087569 0.242868 0.531794
C8 C 0.110531 0.218434 0.460775
C9 C -0.570718 0.118004 0.240972
C10 C -0.840713 0.040684 -0.015821
C11 C 0.294308 0.3339 0.805014
C12 C 0.280342 0.359848 0.883124
C13 C 0.499997 0.456195 1.17482
C14 C 0.917125 0.613982 1.64901
C15 C 1.19876 0.693621 1.96754
C16 C 1.30144 0.694182 2.12684
C17 C 1.33277 0.696492 2.23002
C18 C 1.26721 0.696692 2.25653
C19 C 1.39326 0.784173 2.21428
C20 C 1.2504 0.750435 2.00188
C21 C 0.954253 0.639202 1.63427
C22 C 0.056318 0.293372 0.683687
C23 C -0.159583 0.075767 0.609769
C24 C -0.249816 0.037425 0.571895
C25 C -0.246007 0.001618 0.506331
C26 C -0.147827 0.132205 0.678456
C27 C -0.035237 0.201813 0.862968
C28 C -0.17522 0.177292 0.698349
C29 C -0.068643 0.243448 0.871013
C30 C -0.211266 0.219063 0.701623
C31 C 0.047162 0.118048 0.779065
C32 C -0.094414 0.040775 0.585792
C33 C 0.179733 0.334412 1.2104
C34 C 0.323155 0.36022 1.37976
C35 C 0.58771 0.456501 1.73815
C36 C 0.960441 0.614289 2.26766
C37 C 1.15722 0.693976 2.46417
C38 C 1.21537 0.694438 2.36508
C39 C 1.29171 0.696681 2.34749
C40 C 1.38284 0.696374 2.41258
C41 C 1.39014 0.784457 2.81255
C42 C 1.25201 0.750881 2.75208
C43 C 0.95913 0.639624 2.38201
C44 C 0.214674 0.293733 1.20487
C45 C -0.083454 0.074726 0.110096
C46 C -0.109926 0.035712 -0.032166
C47 C -0.256366 -0.001804 -0.255955
C48 C 0.087058 0.131242 0.437503
C49 C 0.298375 0.200737 0.742296
C50 C 0.225099 0.176298 0.735573
C51 C 0.423677 0.242385 1.02582
C52 C 0.348925 0.218296 1.02324
C53 C -0.03494 0.117391 0.158412
C54 C -0.241953 0.040064 -0.164125
C55 C 0.696599 0.333242 1.32289
C56 C 0.77378 0.359012 1.33402
C57 C 1.06007 0.455204 1.64673
C58 C 1.53259 0.612913 2.22042
C59 C 1.69232 0.692657 2.5025
C60 C 1.53731 0.693622 2.44916
C61 C 1.44886 0.696233 2.38752
C62 C 1.42327 0.696295 2.29581
C63 C 1.98907 0.783167 2.81269
C64 C 1.99817 0.749109 2.74691
C65 C 1.69827 0.637921 2.37236
C66 C 0.574021 0.292506 1.04342
H1 H -0.767684 0.015986 -0.129641
H2 H -0.986613 -0.018857 -0.396836
H3 H -0.727571 0.09568 -0.022812
H4 H -1.00382 0.024749 -0.203174
H5 H -1.20998 -0.078005 -0.508259
H6 H -0.528156 0.065016 0.008433
H7 H -0.294141 0.106717 0.124049
H8 H 0.302402 0.277186 0.644527
H9 H -0.431313 0.184427 0.431831
H10 H -0.946815 -0.014514 -0.151282
H11 H -0.808855 0.069601 0.102399
H12 H 0.470473 0.386553 0.963725
H13 H 0.47973 0.471721 1.22889
H14 H 0.882489 0.622312 1.68925
H15 H 1.2195 0.678398 1.91334
H16 H 1.3382 0.686857 2.08935
H17 H 1.19563 0.696201 2.2025
H18 H 1.41858 0.81086 2.3254
H19 H 1.59337 0.841088 2.4156
H20 H 1.35061 0.776217 2.04978
H21 H 1.25668 0.778575 2.06196
H22 H 0.924697 0.609555 1.51946
H23 H 0.804663 0.607598 1.48209
H24 H 0.041153 0.311651 0.739436
H25 H -0.330469 0.016067 0.364197
H26 H -0.447705 -0.018362 0.375007
H27 H -0.103781 0.096492 0.80375
H28 H -0.143125 0.027832 0.663159
H29 H -0.45056 -0.076393 0.249905
H30 H -0.33285 0.065377 0.419192
H31 H -0.367002 0.107299 0.435754
H32 H -0.102226 0.277727 0.862081
H33 H 0.231994 0.18464 1.0385
H34 H -0.23655 -0.015131 0.358609
H35 H 0.049414 0.069512 0.726515
H36 H 0.26776 0.387092 1.35019
H37 H 0.692903 0.471974 1.85144
H38 H 1.05166 0.62252 2.35206
H39 H 1.05221 0.678815 2.35201
H40 H 1.12669 0.687202 2.28453
H41 H 1.39826 0.695474 2.47981
H42 H 1.52799 0.81067 2.9466
H43 H 1.50683 0.841693 2.95501
H44 H 1.24856 0.775776 2.8018
H45 H 1.36291 0.77997 2.91747
H46 H 0.812311 0.609014 2.23103
H47 H 0.896039 0.60889 2.3453
H48 H 0.321637 0.311853 1.32925
H49 H -0.277254 0.015314 -0.076436
H50 H -0.217655 -0.019239 -0.165526
H51 H 0.093729 0.09485 0.174968
H52 H -0.158451 0.02095 -0.213346
H53 H -0.466699 -0.079969 -0.518608
H54 H -0.120779 0.064478 0.221784
H55 H 0.014239 0.106353 0.507568
H56 H 0.518062 0.277127 1.26652
H57 H 0.172904 0.183777 0.372782
H58 H -0.436901 -0.014486 -0.354444
H59 H -0.18421 0.069428 -0.132876
H60 H 0.853721 0.385778 1.55062
H61 H 1.09861 0.47058 1.6339
H62 H 1.54225 0.621263 2.1789
H63 H 1.65459 0.677313 2.516
H64 H 1.5294 0.68577 2.49229
H65 H 1.47331 0.695432 2.27504
H66 H 2.03847 0.80981 2.83363
H67 H 2.129 0.840084 3.03897
H68 H 2.10172 0.773956 2.89952
H69 H 2.10978 0.778011 2.80925
H70 H 1.63305 0.607347 2.33566
H71 H 1.66232 0.606988 2.25009
H72 H 0.627477 0.310635 1.04503

#END

data_frm_0002
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   24.665100
_cell_length_b                   17.412800
_cell_length_c                   30.052600
_cell_angle_alpha                90
_cell_angle_beta                 145.171000
_cell_angle_gamma                90
_cell_volume                     7371.7
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.481615 0.229246 0.056351
N2 N 0.853067 0.220885 0.433798
N3 N 0.863529 0.411598 0.255585
N4 N 0.852364 0.589473 0.244565
N5 N 0.307192 0.506944 0.159632
N6 N 0.303553 0.312711 -0.02683
N7 N 0.305252 0.684935 -0.031252
N8 N 0.484977 0.77944 0.065989
N9 N 0.866874 0.31514 0.530504
N10 N 0.487224 0.493402 0.339918
N11 N 0.857298 0.687438 0.527275
N12 N 0.868571 0.770999 0.443773
C1 C 0.38729 0.197177 0.000419
C2 C 0.361084 0.133777 -0.051155
C3 C 0.250421 0.132967 -0.127047
C4 C 0.544743 0.223721 0.129593
C5 C 0.640566 0.256491 0.190007
C6 C 0.707173 0.243833 0.268622
C7 C 0.798723 0.276154 0.327671
C8 C 0.868398 0.264831 0.410497
C9 C 0.308183 0.257748 -0.060302
C10 C 0.217879 0.20773 -0.124806
C11 C 0.822762 0.321196 0.307004
C12 C 0.756515 0.334502 0.228133
C13 C 0.780291 0.383418 0.205846
C14 C 0.880078 0.461501 0.228468
C15 C 0.923164 0.539739 0.271585
C16 C 0.868709 0.617506 0.294424
C17 C 0.800142 0.666139 0.272093
C18 C 0.708594 0.679379 0.19317
C19 C 0.960694 0.572203 0.252319
C20 C 0.995567 0.500848 0.249062
C21 C 0.956096 0.429327 0.247604
C22 C 0.665867 0.302019 0.170157
C23 C 0.313488 0.479548 0.209666
C24 C 0.223833 0.498793 0.176816
C25 C 0.258005 0.501395 0.249199
C26 C 0.311674 0.458224 0.130562
C27 C 0.308719 0.480805 0.081412
C28 C 0.308046 0.424061 0.048004
C29 C 0.307483 0.444184 0.002199
C30 C 0.309038 0.384956 -0.031623
C31 C 0.393374 0.520908 0.289665
C32 C 0.368629 0.501631 0.321865
C33 C 0.30761 0.52183 -0.009676
C34 C 0.308246 0.579646 0.023512
C35 C 0.310856 0.661399 0.01303
C36 C 0.311536 0.767065 -0.036255
C37 C 0.390561 0.785311 -0.017341
C38 C 0.54719 0.735542 0.089615
C39 C 0.643069 0.724271 0.172431
C40 C 0.669444 0.756326 0.231446
C41 C 0.365878 0.867948 -0.048652
C42 C 0.255279 0.871577 -0.122927
C43 C 0.221497 0.798846 -0.119883
C44 C 0.308799 0.558744 0.068844
C45 C 0.883006 0.232974 0.535343
C46 C 0.959715 0.200919 0.618824
C47 C 0.998626 0.127642 0.621437
C48 C 0.783936 0.338796 0.486178
C49 C 0.760536 0.420515 0.476005
C50 C 0.670397 0.441476 0.43065
C51 C 0.645375 0.519406 0.41841
C52 C 0.550001 0.54208 0.369172
C53 C 0.924808 0.214872 0.516967
C54 C 0.962509 0.132014 0.548126
C55 C 0.711794 0.576089 0.452217
C56 C 0.802763 0.555982 0.497949
C57 C 0.872192 0.615117 0.531966
C58 C 0.928829 0.742238 0.560542
C59 C 0.886233 0.802941 0.499819
C60 C 0.785011 0.776362 0.370455
C61 C 0.760097 0.743749 0.310055
C62 C 0.825326 0.698434 0.330024
C63 C 0.963132 0.866338 0.551266
C64 C 1.00451 0.867089 0.627283
C65 C 0.968202 0.792108 0.625483
C66 C 0.82655 0.478298 0.509602
H1 H 0.379692 0.175232 0.029623
H2 H 0.391676 0.078224 -0.021338
H3 H 0.390882 0.149864 -0.063469
H4 H 0.224869 0.131429 -0.178669
H5 H 0.221669 0.082101 -0.129775
H6 H 0.529746 0.194367 0.151144
H7 H 0.689444 0.209589 0.285667
H8 H 0.934984 0.297274 0.451897
H9 H 0.322671 0.28647 -0.08259
H10 H 0.192666 0.195273 -0.108043
H11 H 0.16063 0.237746 -0.180792
H12 H 0.892533 0.347303 0.351276
H13 H 0.721491 0.395068 0.143087
H14 H 0.813671 0.473422 0.165466
H15 H 0.982849 0.527725 0.334555
H16 H 0.93549 0.605945 0.357158
H17 H 0.690028 0.653477 0.148997
H18 H 0.901767 0.600937 0.19557
H19 H 1.01636 0.615107 0.295072
H20 H 1.07316 0.498818 0.299504
H21 H 0.969504 0.502996 0.19719
H22 H 1.01158 0.401702 0.304928
H23 H 0.926692 0.385707 0.205497
H24 H 0.613161 0.311777 0.108905
H25 H 0.328139 0.41734 0.220953
H26 H 0.167085 0.456971 0.132967
H27 H 0.197306 0.554963 0.148137
H28 H 0.230914 0.552822 0.247691
H29 H 0.232084 0.451903 0.250624
H30 H 0.318852 0.396287 0.141679
H31 H 0.308743 0.363601 0.057213
H32 H 0.315807 0.406376 -0.061347
H33 H 0.385579 0.583159 0.278482
H34 H 0.397477 0.444661 0.348937
H35 H 0.400853 0.542412 0.366797
H36 H 0.308045 0.538979 -0.044119
H37 H 0.318806 0.701789 0.046268
H38 H 0.327122 0.800317 0.004682
H39 H 0.381979 0.74518 -0.051284
H40 H 0.531287 0.703213 0.048327
H41 H 0.617465 0.790401 0.214327
H42 H 0.396267 0.907928 -0.003881
H43 H 0.396692 0.881826 -0.060373
H44 H 0.22663 0.871819 -0.17612
H45 H 0.23052 0.924378 -0.123554
H46 H 0.194637 0.754835 -0.1608
H47 H 0.16513 0.811085 -0.133824
H48 H 0.310099 0.602017 0.095713
H49 H 0.816601 0.199807 0.494084
H50 H 0.931032 0.189267 0.632667
H51 H 1.01532 0.244498 0.659987
H52 H 1.07626 0.125967 0.67527
H53 H 0.97295 0.075255 0.620355
H54 H 0.725305 0.298451 0.45277
H55 H 0.617837 0.398186 0.403537
H56 H 0.535048 0.604018 0.358143
H57 H 0.984416 0.254918 0.551405
H58 H 0.903412 0.092212 0.502706
H59 H 1.0176 0.118449 0.560807
H60 H 0.694128 0.636562 0.443222
H61 H 0.938245 0.593528 0.561448
H62 H 0.987611 0.713468 0.582474
H63 H 0.820358 0.824826 0.470793
H64 H 0.726847 0.80543 0.348958
H65 H 0.895064 0.688761 0.391258
H66 H 1.01747 0.850375 0.563468
H67 H 0.933964 0.921878 0.521432
H68 H 0.980942 0.917763 0.629945
H69 H 1.08223 0.869096 0.678823
H70 H 0.909841 0.804203 0.609234
H71 H 1.02343 0.762072 0.681424
H72 H 0.895857 0.461092 0.54403

#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                   16.958000
_cell_length_b                   16.972600
_cell_length_c                   25.159600
_cell_angle_alpha                42.769300
_cell_angle_beta                 94.753100
_cell_angle_gamma                68.191800
_cell_volume                     3769.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.38386 0.479398 0.363694
N2 N 0.375345 0.881872 -0.019666
N3 N 0.710343 0.151968 0.349397
N4 N 0.690578 -0.03605 0.362935
N5 N -0.171026 0.836472 -0.012195
N6 N 0.194924 0.492647 0.353502
N7 N 0.165795 0.105882 0.369596
N8 N 0.311943 -0.046728 0.356067
N9 N 0.208775 1.04397 -0.197559
N10 N -0.169141 1.03328 -0.19287
N11 N 0.156078 0.682077 -0.195066
N12 N 0.325737 0.333716 -0.015886
C1 C 0.314494 0.527733 0.380844
C2 C 0.369128 0.490243 0.456734
C3 C 0.303086 0.480327 0.497903
C4 C 0.365709 0.578429 0.280326
C5 C 0.429381 0.539626 0.255725
C6 C 0.408455 0.654818 0.164983
C7 C 0.466668 0.620621 0.138847
C8 C 0.443459 0.740927 0.042789
C9 C 0.272803 0.440877 0.424108
C10 C 0.229163 0.474403 0.462113
C11 C 0.546171 0.469682 0.204746
C12 C 0.568206 0.352391 0.296379
C13 C 0.64984 0.193364 0.365302
C14 C 0.787319 -0.008387 0.420772
C15 C 0.778943 -0.042538 0.378846
C16 C 0.624407 0.050412 0.280116
C17 C 0.531558 0.067392 0.257072
C18 C 0.505832 -0.001757 0.323561
C19 C 0.882679 -0.202551 0.455191
C20 C 0.962558 -0.207431 0.495397
C21 C 0.898499 -0.065309 0.457899
C22 C 0.509691 0.388175 0.321265
C23 C -0.250489 0.997789 -0.106225
C24 C -0.360171 1.0535 -0.129725
C25 C -0.432327 1.19708 -0.240128
C26 C -0.102411 0.79161 0.049574
C27 C -0.017794 0.631332 0.145076
C28 C 0.050142 0.591613 0.210257
C29 C 0.133244 0.438969 0.301431
C30 C 0.206444 0.396274 0.369613
C31 C -0.254817 1.03794 -0.185665
C32 C -0.360241 1.19827 -0.274932
C33 C 0.147414 0.326735 0.326452
C34 C 0.079697 0.364852 0.261669
C35 C 0.095487 0.247844 0.286453
C36 C 0.178143 -0.002471 0.387087
C37 C 0.289897 -0.115936 0.428372
C38 C 0.389797 -0.052533 0.370241
C39 C 0.416152 0.01778 0.300329
C40 C 0.351226 0.107881 0.209274
C41 C 0.293259 -0.242613 0.467532
C42 C 0.223799 -0.252354 0.50561
C43 C 0.162144 -0.106733 0.464768
C44 C -0.002462 0.516912 0.171404
C45 C 0.239134 1.10917 -0.192361
C46 C 0.230235 1.23866 -0.283044
C47 C 0.306904 1.24513 -0.250558
C48 C 0.132954 1.04901 -0.191387
C49 C 0.098974 0.982501 -0.193177
C50 C 0.011773 1.00094 -0.192183
C51 C -0.020964 0.935262 -0.191509
C52 C -0.11091 0.950607 -0.187938
C53 C 0.354792 0.993967 -0.114277
C54 C 0.37638 1.0956 -0.140139
C55 C 0.034667 0.850997 -0.191939
C56 C 0.122641 0.831227 -0.19285
C57 C 0.183307 0.739407 -0.190671
C58 C 0.222607 0.588394 -0.189368
C59 C 0.249952 0.43183 -0.109679
C60 C 0.305418 0.273509 0.047288
C61 C 0.375775 0.177171 0.142532
C62 C 0.4664 0.156344 0.16701
C63 C 0.2914 0.372398 -0.13478
C64 C 0.226192 0.514719 -0.24529
C65 C 0.169137 0.653262 -0.279004
C66 C 0.15412 0.897298 -0.193575
H1 H 0.247461 0.649268 0.314646
H2 H 0.376805 0.574344 0.426853
H3 H 0.446925 0.381551 0.511251
H4 H 0.352287 0.379861 0.575463
H5 H 0.259433 0.57776 0.473939
H6 H 0.299926 0.699108 0.221914
H7 H 0.346531 0.772421 0.112774
H8 H 0.487754 0.70261 0.02702
H9 H 0.339096 0.319615 0.483499
H10 H 0.151239 0.583743 0.40333
H11 H 0.22322 0.390125 0.517279
H12 H 0.591767 0.44001 0.186309
H13 H 0.655739 0.11059 0.432144
H14 H 0.77927 -0.077673 0.480542
H15 H 0.774346 0.039562 0.312432
H16 H 0.633624 0.117838 0.221263
H17 H 0.556875 -0.069574 0.392875
H18 H 0.87515 -0.284578 0.510187
H19 H 0.902624 -0.22652 0.425985
H20 H 1.01436 -0.205952 0.472001
H21 H 1.01086 -0.311307 0.573004
H22 H 0.898303 0.023869 0.398325
H23 H 0.927052 -0.088732 0.511964
H24 H 0.524466 0.300076 0.391151
H25 H -0.23728 1.06478 -0.115092
H26 H -0.380207 1.07525 -0.09939
H27 H -0.362378 0.964404 -0.098079
H28 H -0.486335 1.19308 -0.263359
H29 H -0.478625 1.29988 -0.269559
H30 H -0.103058 0.872093 0.033587
H31 H 0.040684 0.677366 0.191656
H32 H 0.272958 0.275308 0.436031
H33 H -0.255275 0.958183 -0.170196
H34 H -0.350521 1.27905 -0.301067
H35 H -0.388484 1.2274 -0.331883
H36 H 0.21132 0.208297 0.395905
H37 H 0.043411 0.289509 0.228618
H38 H 0.12679 0.054214 0.321391
H39 H 0.342073 -0.158684 0.486974
H40 H 0.441141 -0.110575 0.43635
H41 H 0.281502 0.122988 0.192142
H42 H 0.261908 -0.209615 0.409024
H43 H 0.372103 -0.349303 0.521844
H44 H 0.269926 -0.353285 0.583249
H45 H 0.172416 -0.259612 0.482967
H46 H 0.193327 -0.131162 0.51902
H47 H 0.080519 -0.052252 0.436595
H48 H -0.055392 0.549727 0.119738
H49 H 0.195017 1.14824 -0.176677
H50 H 0.151176 1.34528 -0.339439
H51 H 0.252996 1.20948 -0.309121
H52 H 0.352362 1.25605 -0.280662
H53 H 0.26613 1.34301 -0.27477
H54 H 0.089511 1.10333 -0.183742
H55 H -0.031747 1.06501 -0.191094
H56 H -0.125168 0.885245 -0.179907
H57 H 0.398178 0.941099 -0.123024
H58 H 0.354646 1.11522 -0.10897
H59 H 0.45812 1.0412 -0.110742
H60 H 0.011626 0.798185 -0.190689
H61 H 0.254952 0.721152 -0.184007
H62 H 0.295535 0.569092 -0.174988
H63 H 0.177734 0.450784 -0.117072
H64 H 0.232793 0.292627 0.032632
H65 H 0.483841 0.211882 0.11414
H66 H 0.372887 0.320419 -0.105209
H67 H 0.286439 0.285582 -0.103462
H68 H 0.171086 0.516899 -0.273323
H69 H 0.275737 0.51512 -0.270668
H70 H 0.088104 0.704952 -0.304574
H71 H 0.171366 0.74124 -0.336075
H72 H 0.222119 0.882915 -0.193465

#END

data_frm_0004
_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                   25.945500
_cell_length_b                   17.540000
_cell_length_c                   18.322300
_cell_angle_alpha                55.376900
_cell_angle_beta                 43.220900
_cell_angle_gamma                42.077400
_cell_volume                     3819.76
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.869512 0.278492 0.845014
N2 N 0.481496 0.646656 1.20816
N3 N 0.823443 0.691129 0.854066
N4 N 0.828524 0.872303 0.66386
N5 N 0.5088 0.657316 0.652094
N6 N 0.866853 0.277033 0.679253
N7 N 0.864256 0.675411 0.298961
N8 N 0.835687 0.882136 0.297575
N9 N 0.306588 0.837931 1.20105
N10 N 0.326079 0.823097 0.835313
N11 N 0.291722 1.23645 0.821378
N12 N 0.45779 1.2516 0.661549
C1 C 0.893245 0.184469 0.823556
C2 C 0.970236 0.066599 0.840019
C3 C 1.01639 -0.013308 0.768314
C4 C 0.786403 0.344927 0.919122
C5 C 0.755444 0.443942 0.943983
C6 C 0.665427 0.507881 1.0303
C7 C 0.633292 0.604769 1.05423
C8 C 0.537967 0.674242 1.14312
C9 C 0.93649 0.187532 0.704612
C10 C 0.980714 0.066635 0.693675
C11 C 0.692445 0.636724 0.990751
C12 C 0.783252 0.573286 0.903539
C13 C 0.845126 0.607924 0.834664
C14 C 0.888053 0.721788 0.779575
C15 C 0.841675 0.849467 0.741
C16 C 0.74724 0.949514 0.681267
C17 C 0.7272 0.975629 0.609563
C18 C 0.795617 0.909848 0.521559
C19 C 0.910548 0.870319 0.691958
C20 C 0.950124 0.793328 0.762294
C21 C 0.92026 0.7112 0.831976
C22 C 0.814152 0.47727 0.880795
C23 C 0.420107 0.673921 0.725375
C24 C 0.402348 0.656805 0.673137
C25 C 0.294887 0.728662 0.737308
C26 C 0.569726 0.578559 0.675139
C27 C 0.659841 0.557886 0.607638
C28 C 0.724721 0.466016 0.634683
C29 C 0.810684 0.445953 0.572784
C30 C 0.878406 0.351235 0.602042
C31 C 0.337453 0.798643 0.758775
C32 C 0.25484 0.805012 0.806665
C33 C 0.830806 0.519015 0.483506
C34 C 0.766257 0.611841 0.455184
C35 C 0.785799 0.690842 0.363088
C36 C 0.876601 0.760147 0.211583
C37 C 0.910169 0.80413 0.212936
C38 C 0.847439 0.861775 0.365461
C39 C 0.775389 0.933628 0.455163
C40 C 0.685444 1.02444 0.477156
C41 C 0.945066 0.862666 0.100151
C42 C 0.988048 0.789036 0.025425
C43 C 0.954706 0.710234 0.100593
C44 C 0.681196 0.630656 0.517448
C45 C 0.314471 0.754995 1.28904
C46 C 0.22482 0.803289 1.39973
C47 C 0.256875 0.729942 1.47748
C48 C 0.316483 0.815717 1.13416
C49 C 0.312313 0.892682 1.04153
C50 C 0.317851 0.865972 0.976196
C51 C 0.316314 0.936793 0.885471
C52 C 0.324548 0.907932 0.8147
C53 C 0.387164 0.72236 1.29207
C54 C 0.364141 0.66459 1.40535
C55 C 0.309067 1.03477 0.861025
C56 C 0.303511 1.06282 0.92587
C57 C 0.298458 1.16391 0.899243
C58 C 0.290089 1.33237 0.798524
C59 C 0.365773 1.33879 0.680648
C60 C 0.522922 1.18311 0.586824
C61 C 0.616813 1.09056 0.564189
C62 C 0.638253 1.0656 0.630295
C63 C 0.33404 1.46105 0.665784
C64 C 0.226114 1.53487 0.735345
C65 C 0.199834 1.44897 0.808309
C66 C 0.30507 0.991611 1.01576
H1 H 0.831679 0.186715 0.871977
H2 H 0.942524 0.036477 0.924256
H3 H 1.01958 0.075399 0.813584
H4 H 1.09196 -0.064305 0.722211
H5 H 0.997758 -0.073316 0.816315
H6 H 0.733076 0.331526 0.967848
H7 H 0.618418 0.484839 1.07978
H8 H 0.517246 0.752965 1.15006
H9 H 0.990816 0.19951 0.655838
H10 H 0.926857 0.066224 0.720629
H11 H 1.0354 0.042928 0.610637
H12 H 0.669297 0.711501 1.00683
H13 H 0.911916 0.558075 0.764011
H14 H 0.948572 0.671315 0.708161
H15 H 0.775249 0.899218 0.812246
H16 H 0.687554 1.00018 0.752095
H17 H 0.86407 0.839902 0.507035
H18 H 0.965245 0.844369 0.609465
H19 H 0.877205 0.960598 0.6892
H20 H 0.923108 0.844023 0.812708
H21 H 1.0256 0.746014 0.712224
H22 H 0.861367 0.738552 0.913755
H23 H 0.975707 0.623068 0.836912
H24 H 0.88356 0.427275 0.813619
H25 H 0.413722 0.618291 0.799008
H26 H 0.436785 0.566587 0.67377
H27 H 0.431472 0.688988 0.589465
H28 H 0.271962 0.780465 0.683039
H29 H 0.270813 0.674191 0.787776
H30 H 0.557002 0.522416 0.748094
H31 H 0.709843 0.409148 0.704194
H32 H 0.940262 0.347858 0.55365
H33 H 0.3497 0.855038 0.685454
H34 H 0.230868 0.77069 0.889782
H35 H 0.196607 0.892907 0.807254
H36 H 0.896154 0.506168 0.434935
H37 H 0.728251 0.765509 0.352667
H38 H 0.811431 0.834813 0.215619
H39 H 0.968482 0.72903 0.222432
H40 H 0.912975 0.787757 0.360173
H41 H 0.670706 1.04104 0.425453
H42 H 0.885505 0.949412 0.101346
H43 H 0.994251 0.869714 0.07653
H44 H 1.06381 0.738251 -0.024019
H45 H 0.965477 0.843345 -0.029343
H46 H 1.01018 0.622968 0.107094
H47 H 0.930765 0.705745 0.073699
H48 H 0.629801 0.702025 0.498082
H49 H 0.335136 0.675616 1.28293
H50 H 0.173414 0.800781 1.4231
H51 H 0.194434 0.892847 1.39484
H52 H 0.223448 0.784102 1.53057
H53 H 0.237905 0.67005 1.52859
H54 H 0.329342 0.736447 1.1427
H55 H 0.324226 0.789802 0.993622
H56 H 0.330168 0.963477 0.741578
H57 H 0.373213 0.80234 1.28482
H58 H 0.399426 0.574914 1.40244
H59 H 0.389393 0.666377 1.43242
H60 H 0.308455 1.09036 0.791149
H61 H 0.301738 1.17331 0.950012
H62 H 0.301527 1.32649 0.849462
H63 H 0.361763 1.33014 0.629998
H64 H 0.511174 1.18977 0.536008
H65 H 0.584004 1.11717 0.697928
H66 H 0.359617 1.45974 0.694797
H67 H 0.363039 1.49127 0.581596
H68 H 0.19843 1.58996 0.685732
H69 H 0.197009 1.59092 0.782657
H70 H 0.178507 1.44206 0.779403
H71 H 0.143447 1.47244 0.891254
H72 H 0.3017 1.01056 1.0667

#END

data_frm_0005
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   34.031700
_cell_length_b                   23.188600
_cell_length_c                   17.479400
_cell_angle_alpha                90
_cell_angle_beta                 145.906000
_cell_angle_gamma                90
_cell_volume                     7732.16
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.431986 0.081484 0.166617
N2 N 0.273719 -0.121887 -0.275351
N3 N 0.09223 0.072652 -0.38971
N4 N 0.016006 0.172232 -0.597127
N5 N 0.51466 0.173351 -0.166329
N6 N 0.518045 0.169292 0.209935
N7 N 0.344347 0.367857 -0.249761
N8 N 0.182156 0.366458 -0.524819
N9 N 0.263958 -0.1232 -0.46831
N10 N 0.441031 0.071179 -0.366887
N11 N 0.101174 0.074776 -0.923377
N12 N 0.012924 0.16286 -0.97291
C1 C 0.506771 0.094042 0.292733
C2 C 0.535295 0.087816 0.421179
C3 C 0.601344 0.127376 0.530787
C4 C 0.411288 0.039964 0.090095
C5 C 0.336927 0.025402 -0.040848
C6 C 0.318838 -0.022716 -0.114076
C7 C 0.247975 -0.03679 -0.241361
C8 C 0.228461 -0.086422 -0.320757
C9 C 0.52297 0.157976 0.299818
C10 C 0.598185 0.165604 0.452373
C11 C 0.195462 -0.002145 -0.294275
C12 C 0.212795 0.046456 -0.221861
C13 C 0.157981 0.084004 -0.278293
C14 C 0.04131 0.113263 -0.440381
C15 C -0.013536 0.13179 -0.589469
C16 C 0.011881 0.160718 -0.675602
C17 C 0.042095 0.198114 -0.686352
C18 C 0.082708 0.246688 -0.601386
C19 C -0.072047 0.159072 -0.634417
C20 C -0.073074 0.123194 -0.560625
C21 C -0.004806 0.086243 -0.451432
C22 C 0.283418 0.059879 -0.095568
C23 C 0.54518 0.132524 -0.171217
C24 C 0.60321 0.15997 -0.127597
C25 C 0.605026 0.123176 -0.199375
C26 C 0.518967 0.163001 -0.087264
C27 C 0.487985 0.200825 -0.078688
C28 C 0.498645 0.188526 0.01598
C29 C 0.468176 0.223299 0.024031
C30 C 0.477719 0.209913 0.120978
C31 C 0.490872 0.112157 -0.318983
C32 C 0.537746 0.084996 -0.305958
C33 C 0.426952 0.270498 -0.06388
C34 C 0.41574 0.283467 -0.159724
C35 C 0.371007 0.332109 -0.25496
C36 C 0.298679 0.413801 -0.351199
C37 C 0.226668 0.413463 -0.426166
C38 C 0.156231 0.330867 -0.51779
C39 C 0.112592 0.281279 -0.610102
C40 C 0.10176 0.267054 -0.705065
C41 C 0.196726 0.473542 -0.494208
C42 C 0.261458 0.514595 -0.391285
C43 C 0.327194 0.474642 -0.286617
C44 C 0.446343 0.248537 -0.166483
C45 C 0.288955 -0.169058 -0.377706
C46 C 0.272768 -0.229969 -0.435283
C47 C 0.271691 -0.269965 -0.365303
C48 C 0.308351 -0.087374 -0.425246
C49 C 0.287702 -0.038931 -0.507917
C50 C 0.339445 -0.003987 -0.457252
C51 C 0.321044 0.043542 -0.532918
C52 C 0.374978 0.081438 -0.479021
C53 C 0.250048 -0.168901 -0.362599
C54 C 0.268043 -0.228997 -0.300554
C55 C 0.250147 0.05562 -0.660062
C56 C 0.197426 0.020928 -0.712474
C57 C 0.122744 0.034181 -0.844291
C58 C 0.026189 0.086135 -1.05032
C59 C 0.008746 0.150154 -1.06131
C60 C 0.052448 0.204345 -0.886084
C61 C 0.06153 0.218998 -0.790168
C62 C 0.031739 0.184591 -0.780241
C63 C -0.066458 0.156465 -1.21455
C64 C -0.068698 0.116779 -1.29018
C65 C -0.001919 0.078191 -1.17799
C66 C 0.216571 -0.026172 -0.636076
H1 H 0.537668 0.067074 0.30281
H2 H 0.546724 0.042808 0.453779
H3 H 0.494692 0.1028 0.395384
H4 H 0.600992 0.153791 0.582161
H5 H 0.649724 0.102 0.610002
H6 H 0.448739 0.013115 0.118473
H7 H 0.358894 -0.049763 -0.075054
H8 H 0.1721 -0.09113 -0.423321
H9 H 0.48593 0.184883 0.273013
H10 H 0.635039 0.15018 0.468224
H11 H 0.610492 0.210938 0.483276
H12 H 0.14043 -0.011706 -0.392603
H13 H 0.17689 0.123227 -0.219004
H14 H 0.066966 0.152765 -0.37751
H15 H -0.03299 0.092253 -0.64891
H16 H -0.014412 0.121554 -0.738927
H17 H 0.090602 0.256341 -0.528515
H18 H -0.057966 0.204136 -0.600541
H19 H -0.122504 0.15917 -0.745565
H20 H -0.11951 0.095533 -0.632286
H21 H -0.074755 0.151671 -0.513388
H22 H -0.015937 0.041454 -0.485394
H23 H 0.022144 0.085441 -0.352755
H24 H 0.298305 0.097307 -0.037981
H25 H 0.565492 0.093778 -0.109274
H26 H 0.653653 0.161029 -0.016463
H27 H 0.588312 0.204694 -0.163776
H28 H 0.605733 0.151069 -0.248838
H29 H 0.652141 0.096324 -0.126253
H30 H 0.545947 0.124485 -0.021877
H31 H 0.529997 0.151806 0.084089
H32 H 0.44758 0.236882 0.112352
H33 H 0.464287 0.15087 -0.384435
H34 H 0.550121 0.040696 -0.268779
H35 H 0.510856 0.082811 -0.404527
H36 H 0.402332 0.297709 -0.060744
H37 H 0.361061 0.335866 -0.332772
H38 H 0.288628 0.409738 -0.429411
H39 H 0.236754 0.410202 -0.347854
H40 H 0.16598 0.3356 -0.440308
H41 H 0.12586 0.294026 -0.709587
H42 H 0.171815 0.471013 -0.590793
H43 H 0.156482 0.487047 -0.518179
H44 H 0.26239 0.542766 -0.339476
H45 H 0.259804 0.542755 -0.444236
H46 H 0.352536 0.47301 -0.18953
H47 H 0.366808 0.488428 -0.264166
H48 H 0.438159 0.257197 -0.240041
H49 H 0.345558 -0.164797 -0.274411
H50 H 0.311051 -0.243417 -0.416645
H51 H 0.221298 -0.22868 -0.546114
H52 H 0.226665 -0.29921 -0.439843
H53 H 0.318717 -0.297019 -0.286895
H54 H 0.3648 -0.091041 -0.322489
H55 H 0.394658 -0.012526 -0.358313
H56 H 0.355193 0.119895 -0.540669
H57 H 0.193321 -0.165935 -0.466204
H58 H 0.318964 -0.226038 -0.189654
H59 H 0.229609 -0.24283 -0.31983
H60 H 0.234494 0.092226 -0.720021
H61 H 0.08588 0.007266 -0.871004
H62 H -0.004301 0.059416 -1.05916
H63 H 0.045528 0.176983 -1.03538
H64 H 0.082439 0.230985 -0.878248
H65 H 0.001152 0.14722 -0.846251
H66 H -0.10334 0.141631 -1.23013
H67 H -0.079197 0.201477 -1.24783
H68 H -0.068908 0.142086 -1.34341
H69 H -0.116578 0.090676 -1.36768
H70 H 0.038494 0.093114 -1.15276
H71 H -0.01239 0.032865 -1.20785
H72 H 0.177074 -0.053375 -0.673349

#END

data_frm_0006
_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                   17.141800
_cell_length_b                   17.135300
_cell_length_c                   15.888400
_cell_angle_alpha                90.108000
_cell_angle_beta                 90.032200
_cell_angle_gamma                59.993500
_cell_volume                     4041.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.654946 0.20615 0.514517
N2 N 0.517624 0.083116 0.186749
N3 N 0.899204 0.076112 0.176008
N4 N 1.08329 -0.101191 0.186678
N5 N 0.712631 -0.297808 0.673204
N6 N 0.70222 0.085596 0.673228
N7 N 1.08568 -0.287427 0.673351
N8 N 1.20592 -0.360959 0.514135
N9 N 0.524586 -0.10113 0.176035
N10 N 0.639127 -0.345123 0.514266
N11 N 0.899198 -0.482989 0.18627
N12 N 1.07647 -0.476097 0.175498
C1 C 0.614603 0.231853 0.598102
C2 C 0.584664 0.330814 0.620614
C3 C 0.585117 0.333911 0.718705
C4 C 0.61821 0.180229 0.458907
C5 C 0.655742 0.150278 0.374043
C6 C 0.608698 0.128513 0.315352
C7 C 0.64423 0.097535 0.234306
C8 C 0.596362 0.072247 0.172939
C9 C 0.68357 0.178404 0.668417
C10 C 0.636459 0.233735 0.748203
C11 C 0.727366 0.088747 0.21273
C12 C 0.775585 0.110347 0.271094
C13 C 0.864123 0.099065 0.249765
C14 C 0.988703 0.063846 0.161082
C15 C 1.05386 -0.03031 0.123428
C16 C 1.07234 -0.169067 0.172804
C17 C 1.09745 -0.242068 0.23411
C18 C 1.12831 -0.237354 0.315117
C19 C 1.13205 -0.018664 0.089728
C20 C 1.08679 0.080639 0.058159
C21 C 0.988667 0.128341 0.09314
C22 C 0.739414 0.141019 0.351361
C23 C 0.638361 -0.316241 0.668073
C24 C 0.629866 -0.362893 0.747999
C25 C 0.582433 -0.415667 0.718332
C26 C 0.695744 -0.215884 0.668609
C27 C 0.766524 -0.191229 0.670734
C28 C 0.742362 -0.100214 0.670657
C29 C 0.808899 -0.07482 0.67067
C30 C 0.78416 0.020619 0.668586
C31 C 0.653821 -0.385405 0.59777
C32 C 0.58463 -0.414955 0.620227
C33 C 0.899852 -0.141702 0.670774
C34 C 0.925276 -0.233614 0.670871
C35 C 1.0207 -0.304419 0.668787
C36 C 1.17842 -0.36169 0.66804
C37 C 1.23183 -0.346246 0.59762
C38 C 1.17996 -0.298376 0.45855
C39 C 1.15009 -0.306108 0.373718
C40 C 1.14079 -0.380587 0.350999
C41 C 1.33059 -0.415253 0.619701
C42 C 1.33396 -0.418272 0.717785
C43 C 1.23393 -0.370065 0.747728
C44 C 0.858436 -0.257757 0.670855
C45 C 0.44733 -0.011605 0.161279
C46 C 0.382555 -0.011754 0.09353
C47 C 0.33217 0.086293 0.058395
C48 C 0.536823 -0.13617 0.249816
C49 C 0.614093 -0.224749 0.271011
C50 C 0.619705 -0.260841 0.351215
C51 C 0.694096 -0.344553 0.373822
C52 C 0.701815 -0.381984 0.458671
C53 C 0.476206 0.053459 0.123559
C54 C 0.386287 0.131608 0.089823
C55 C 0.762777 -0.391718 0.315048
C56 C 0.758218 -0.356317 0.234114
C57 C 0.831233 -0.404161 0.172659
C58 C 0.970012 -0.524266 0.122903
C59 C 1.0641 -0.553308 0.160546
C60 C 1.09914 -0.46366 0.2494
C61 C 1.11029 -0.386243 0.270785
C62 C 1.08866 -0.316488 0.212447
C63 C 1.12887 -0.61808 0.092649
C64 C 1.08081 -0.667806 0.056572
C65 C 0.981681 -0.61411 0.088712
C66 C 0.683825 -0.27309 0.212604
H1 H 0.557498 0.219582 0.605163
H2 H 0.518941 0.377768 0.593357
H3 H 0.633873 0.346902 0.593853
H4 H 0.618456 0.370424 0.740917
H5 H 0.516581 0.369085 0.74418
H6 H 0.556279 0.178243 0.472475
H7 H 0.54451 0.134224 0.331292
H8 H 0.632854 0.042179 0.114009
H9 H 0.745257 0.181444 0.655301
H10 H 0.589549 0.212538 0.770925
H11 H 0.684567 0.221279 0.798888
H12 H 0.756686 0.064372 0.150958
H13 H 0.899397 0.111071 0.301651
H14 H 1.01931 0.070722 0.219786
H15 H 1.0186 -0.041573 0.070729
H16 H 1.04264 -0.17579 0.113763
H17 H 1.13416 -0.178872 0.331078
H18 H 1.17848 -0.030168 0.141894
H19 H 1.1703 -0.068065 0.04064
H20 H 1.08664 0.083907 -0.010678
H21 H 1.12377 0.113326 0.080842
H22 H 0.940406 0.135839 0.04407
H23 H 0.966991 0.195463 0.118724
H24 H 0.775407 0.157527 0.39781
H25 H 0.573784 -0.254528 0.654822
H26 H 0.593076 -0.314202 0.798045
H27 H 0.697827 -0.408891 0.771634
H28 H 0.617614 -0.48466 0.742794
H29 H 0.513023 -0.384187 0.741319
H30 H 0.626496 -0.159299 0.662036
H31 H 0.672128 -0.047555 0.669875
H32 H 0.840699 0.03341 0.662255
H33 H 0.723016 -0.442673 0.604878
H34 H 0.519082 -0.364951 0.594492
H35 H 0.602478 -0.48014 0.592133
H36 H 0.952505 -0.124071 0.670026
H37 H 1.0334 -0.373721 0.662268
H38 H 1.1813 -0.426377 0.654742
H39 H 1.21966 -0.276905 0.604692
H40 H 1.17817 -0.234466 0.472115
H41 H 1.15717 -0.432884 0.397458
H42 H 1.34653 -0.480725 0.59324
H43 H 1.37765 -0.396835 0.592037
H44 H 1.36858 -0.384052 0.742749
H45 H 1.37125 -0.487982 0.740172
H46 H 1.2124 -0.302024 0.771047
H47 H 1.22193 -0.406316 0.798061
H48 H 0.875997 -0.328021 0.67023
H49 H 0.410095 0.01918 0.220049
H50 H 0.337059 -0.03315 0.119322
H51 H 0.423085 -0.060281 0.044476
H52 H 0.328965 0.085803 -0.010418
H53 H 0.262518 0.123432 0.081129
H54 H 0.489661 -0.10079 0.301701
H55 H 0.567303 -0.224744 0.39772
H56 H 0.765634 -0.443893 0.472191
H57 H 0.52269 0.017991 0.070816
H58 H 0.35154 0.178241 0.141967
H59 H 0.397349 0.169622 0.040603
H60 H 0.821191 -0.456011 0.331022
H61 H 0.824604 -0.367589 0.113813
H62 H 0.958783 -0.477659 0.070427
H63 H 1.0707 -0.590535 0.219245
H64 H 1.11065 -0.510617 0.301314
H65 H 1.06443 -0.32161 0.150757
H66 H 1.13747 -0.577643 0.044097
H67 H 1.19557 -0.664048 0.118637
H68 H 1.11341 -0.737865 0.077928
H69 H 1.08372 -0.669653 -0.012334
H70 H 0.970503 -0.64923 0.140788
H71 H 0.932221 -0.602935 0.03983
H72 H 0.678846 -0.243765 0.150932

#END

data_frm_0007
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   34.733000
_cell_length_b                   23.395700
_cell_length_c                   17.219100
_cell_angle_alpha                90
_cell_angle_beta                 145.669000
_cell_angle_gamma                90
_cell_volume                     7891.27
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.893254 0.43191 0.434625
N2 N 0.562532 0.422912 -0.114203
N3 N 0.719305 0.622397 -0.044194
N4 N 0.731674 0.621689 -0.203253
N5 N 0.810332 0.137428 0.015961
N6 N 0.968529 0.332185 0.477734
N7 N 0.978007 0.337341 0.117172
N8 N 0.893276 0.423265 -0.121741
N9 N 0.480234 0.334483 -0.34764
N10 N 0.652181 0.135904 -0.236885
N11 N 0.48882 0.326484 -0.709658
N12 N 0.562106 0.426699 -0.67133
C1 C 0.942228 0.391951 0.549851
C2 C 0.986138 0.419296 0.687792
C3 C 1.05302 0.383191 0.801571
C4 C 0.829122 0.420742 0.332219
C5 C 0.776271 0.457517 0.20976
C6 C 0.707348 0.444335 0.106489
C7 C 0.655724 0.478059 -0.013416
C8 C 0.583154 0.463636 -0.124167
C9 C 0.996563 0.372789 0.580282
C10 C 1.05262 0.346231 0.725513
C11 C 0.67398 0.525174 -0.0285
C12 C 0.743134 0.539013 0.074478
C13 C 0.762852 0.587553 0.057926
C14 C 0.74329 0.668453 -0.054543
C15 C 0.706724 0.667833 -0.195281
C16 C 0.688827 0.585904 -0.303572
C17 C 0.709678 0.537152 -0.317302
C18 C 0.779165 0.524357 -0.213496
C19 C 0.723409 0.727725 -0.200393
C20 C 0.724725 0.768201 -0.126284
C21 C 0.725371 0.728401 -0.052589
C22 C 0.793816 0.505102 0.192978
C23 C 0.766608 0.091053 -0.029739
C24 C 0.796363 0.031339 0.001337
C25 C 0.733445 -0.009475 -0.107053
C26 C 0.834657 0.173177 0.105989
C27 C 0.877498 0.222146 0.155018
C28 C 0.905516 0.257098 0.259399
C29 C 0.945396 0.305044 0.30594
C30 C 0.973708 0.342798 0.413303
C31 C 0.697161 0.090214 -0.188594
C32 C 0.669325 0.030015 -0.215612
C33 C 0.956861 0.317518 0.246647
C34 C 0.929037 0.282747 0.141509
C35 C 0.939325 0.296341 0.076085
C36 C 0.983507 0.348977 0.043316
C37 C 0.966495 0.412141 -0.004233
C38 C 0.871443 0.463923 -0.114418
C39 C 0.798567 0.477133 -0.225912
C40 C 0.747741 0.442185 -0.343757
C41 C 0.995115 0.419064 -0.039616
C42 C 1.06068 0.381298 0.067444
C43 C 1.05734 0.34271 0.135638
C44 C 0.889545 0.23529 0.096402
C45 C 0.474612 0.346652 -0.274103
C46 C 0.401067 0.339017 -0.365566
C47 C 0.397223 0.377534 -0.298171
C48 C 0.519893 0.294006 -0.304467
C49 C 0.530211 0.279844 -0.369642
C50 C 0.570792 0.232889 -0.32214
C51 C 0.582865 0.219223 -0.380521
C52 C 0.626901 0.170868 -0.328928
C53 C 0.489717 0.410285 -0.230749
C54 C 0.461074 0.417256 -0.19525
C55 C 0.553721 0.25316 -0.487184
C56 C 0.512814 0.300595 -0.536103
C57 C 0.483486 0.337463 -0.645581
C58 C 0.460048 0.36638 -0.813839
C59 C 0.513962 0.385717 -0.7845
C60 C 0.626558 0.416411 -0.568076
C61 C 0.67854 0.45437 -0.44772
C62 C 0.659812 0.502102 -0.433773
C63 C 0.46955 0.411949 -0.923636
C64 C 0.403381 0.374872 -1.03567
C65 C 0.404226 0.338785 -0.958161
C66 C 0.501271 0.313571 -0.477079
H1 H 0.916755 0.353033 0.529369
H2 H 0.95915 0.420087 0.698498
H3 H 0.996654 0.463713 0.688966
H4 H 1.09791 0.411041 0.878585
H5 H 1.05496 0.355953 0.856441
H6 H 0.810234 0.382163 0.330327
H7 H 0.692312 0.407683 0.116036
H8 H 0.547085 0.489781 -0.217934
H9 H 1.0161 0.411619 0.583896
H10 H 1.03825 0.301911 0.71419
H11 H 1.10215 0.345205 0.778626
H12 H 0.635284 0.551652 -0.120292
H13 H 0.817959 0.592135 0.138977
H14 H 0.798713 0.665285 0.026823
H15 H 0.651406 0.663962 -0.27634
H16 H 0.633631 0.589761 -0.384921
H17 H 0.817181 0.551774 -0.12343
H18 H 0.773598 0.725739 -0.144862
H19 H 0.686461 0.740881 -0.306134
H20 H 0.68017 0.796468 -0.199493
H21 H 0.769895 0.795776 -0.052506
H22 H 0.674742 0.726141 -0.109954
H23 H 0.761434 0.742242 0.0522
H24 H 0.847524 0.514516 0.273559
H25 H 0.755725 0.094735 0.014825
H26 H 0.83429 0.018201 0.107637
H27 H 0.822312 0.033609 -0.01175
H28 H 0.735853 -0.03662 -0.154833
H29 H 0.731769 -0.038138 -0.059646
H30 H 0.82401 0.16916 0.150704
H31 H 0.896621 0.248272 0.305626
H32 H 0.999638 0.381411 0.435098
H33 H 0.707853 0.093643 -0.233554
H34 H 0.644716 0.03189 -0.199464
H35 H 0.630746 0.016151 -0.321787
H36 H 0.98688 0.354474 0.27965
H37 H 0.911124 0.269289 -0.012128
H38 H 0.948451 0.321841 -0.049218
H39 H 0.995311 0.439265 0.084765
H40 H 0.906828 0.491107 -0.022262
H41 H 0.763674 0.40544 -0.351129
H42 H 0.956667 0.403435 -0.144749
H43 H 1.00508 0.463933 -0.03715
H44 H 1.10698 0.407548 0.145067
H45 H 1.06231 0.355678 0.016963
H46 H 1.09234 0.35798 0.239045
H47 H 1.07025 0.298047 0.145301
H48 H 0.866988 0.207991 0.014791
H49 H 0.510558 0.320562 -0.17979
H50 H 0.389276 0.294133 -0.37336
H51 H 0.365504 0.353798 -0.469676
H52 H 0.349758 0.402243 -0.376641
H53 H 0.397675 0.351803 -0.244256
H54 H 0.548848 0.267811 -0.214691
H55 H 0.594195 0.206417 -0.238745
H56 H 0.637554 0.166579 -0.373594
H57 H 0.459845 0.436418 -0.321757
H58 H 0.500429 0.403309 -0.0886
H59 H 0.449248 0.461918 -0.201746
H60 H 0.562623 0.243863 -0.53329
H61 H 0.456891 0.375882 -0.668812
H62 H 0.439947 0.405168 -0.818866
H63 H 0.540162 0.346997 -0.762235
H64 H 0.646253 0.377795 -0.564019
H65 H 0.605925 0.510656 -0.514862
H66 H 0.458111 0.456335 -0.92705
H67 H 0.496524 0.41266 -0.934352
H68 H 0.402138 0.347032 -1.08884
H69 H 0.357943 0.4021 -1.11444
H70 H 0.419141 0.294456 -0.944979
H71 H 0.354765 0.337743 -1.01113
H72 H 0.470435 0.350158 -0.51187

#END

data_frm_0008
_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                   23.314300
_cell_length_b                   17.067200
_cell_length_c                   17.140800
_cell_angle_alpha                60.388100
_cell_angle_beta                 103.178000
_cell_angle_gamma                60.429900
_cell_volume                     4030.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.530873 0.607156 0.18097
N2 N 0.199569 1.22484 -0.249317
N3 N 0.182347 0.867657 0.113114
N4 N 0.18216 0.860129 0.297669
N5 N 0.666371 0.906099 0.366266
N6 N 0.683611 0.515383 0.365964
N7 N 0.660946 0.527402 0.730544
N8 N 0.496394 0.657582 0.703539
N9 N 0.180537 1.42222 -0.256835
N10 N 0.506363 1.19954 0.151176
N11 N 0.167745 1.4413 0.107934
N12 N 0.154417 1.27099 0.2714
C1 C 0.616335 0.529835 0.217053
C2 C 0.643745 0.431574 0.210519
C3 C 0.742055 0.322035 0.29879
C4 C 0.474658 0.730471 0.094739
C5 C 0.387795 0.816368 0.054682
C6 C 0.32883 0.948827 -0.044276
C7 C 0.245768 1.03366 -0.082907
C8 C 0.183988 1.17351 -0.185145
C9 C 0.683215 0.441907 0.345848
C10 C 0.766293 0.344372 0.372684
C11 C 0.222441 0.984186 -0.021333
C12 C 0.281033 0.851101 0.078467
C13 C 0.257737 0.798655 0.145447
C14 C 0.1654 0.808386 0.186738
C15 C 0.122472 0.883274 0.214188
C16 C 0.165437 0.956873 0.272834
C17 C 0.223154 0.942324 0.350293
C18 C 0.303942 0.819556 0.452987
C19 C 0.088021 0.830377 0.260627
C20 C 0.061545 0.805213 0.190779
C21 C 0.100264 0.814285 0.127587
C22 C 0.363307 0.768078 0.115752
C23 C 0.661609 1.00413 0.28875
C24 C 0.739681 0.975018 0.350771
C25 C 0.708412 1.10897 0.276615
C26 C 0.665674 0.842031 0.347779
C27 C 0.667759 0.744189 0.419358
C28 C 0.672119 0.672897 0.398059
C29 C 0.672183 0.580757 0.463612
C30 C 0.67476 0.507557 0.44008
C31 C 0.587931 1.13707 0.239177
C32 C 0.610216 1.21192 0.191013
C33 C 0.667849 0.560949 0.550707
C34 C 0.663452 0.631896 0.573248
C35 C 0.656689 0.614137 0.662647
C36 C 0.65084 0.519385 0.814355
C37 C 0.580169 0.526591 0.803853
C38 C 0.44396 0.6777 0.630098
C39 C 0.359181 0.806763 0.52488
C40 C 0.33328 0.918337 0.493566
C41 C 0.597611 0.477581 0.918168
C42 C 0.695599 0.37158 1.00912
C43 C 0.729326 0.387446 0.939567
C44 C 0.663449 0.723041 0.507415
C45 C 0.171003 1.42066 -0.343091
C46 C 0.104215 1.55777 -0.466891
C47 C 0.074247 1.5428 -0.544937
C48 C 0.252643 1.36718 -0.179787
C49 C 0.268669 1.3608 -0.087735
C50 C 0.347249 1.30647 -0.011452
C51 C 0.364945 1.2963 0.079194
C52 C 0.448078 1.23628 0.161653
C53 C 0.135671 1.36486 -0.346999
C54 C 0.106834 1.40816 -0.462874
C55 C 0.30292 1.34133 0.09241
C56 C 0.223544 1.39615 0.016458
C57 C 0.158735 1.44053 0.031491
C58 C 0.101352 1.48305 0.119267
C59 C 0.136213 1.38007 0.243971
C60 C 0.228562 1.1559 0.359932
C61 C 0.253238 1.04087 0.391917
C62 C 0.1983 1.05218 0.320439
C63 C 0.064335 1.45722 0.244763
C64 C 0.0268 1.59552 0.164332
C65 C 0.062946 1.60239 0.097763
C66 C 0.206938 1.40564 -0.073199
H1 H 0.623771 0.591334 0.167352
H2 H 0.619601 0.476666 0.123228
H3 H 0.616875 0.395119 0.235003
H4 H 0.765384 0.227008 0.35213
H5 H 0.770227 0.325305 0.255627
H6 H 0.489137 0.778949 0.046406
H7 H 0.34607 0.988929 -0.092496
H8 H 0.123088 1.23255 -0.203022
H9 H 0.669236 0.392057 0.394374
H10 H 0.78885 0.388253 0.346699
H11 H 0.815697 0.25529 0.464631
H12 H 0.159037 1.04745 -0.04862
H13 H 0.309658 0.695324 0.226584
H14 H 0.223967 0.707694 0.269271
H15 H 0.069796 0.986664 0.132374
H16 H 0.106536 1.05688 0.190881
H17 H 0.322406 0.735422 0.474452
H18 H 0.13895 0.740378 0.352274
H19 H 0.036075 0.897302 0.252773
H20 H -0.007188 0.876206 0.129146
H21 H 0.085122 0.71009 0.24799
H22 H 0.052264 0.906965 0.036807
H23 H 0.12921 0.737856 0.131052
H24 H 0.409962 0.665201 0.19284
H25 H 0.652138 1.01751 0.215486
H26 H 0.792541 0.906358 0.360901
H27 H 0.760195 0.930636 0.437019
H28 H 0.729246 1.12006 0.33104
H29 H 0.733935 1.11966 0.230263
H30 H 0.662748 0.858189 0.275815
H31 H 0.674809 0.687904 0.3302
H32 H 0.668064 0.445308 0.48989
H33 H 0.591391 1.12108 0.311566
H34 H 0.587741 1.25202 0.105334
H35 H 0.578916 1.29281 0.181638
H36 H 0.66703 0.49142 0.601859
H37 H 0.646881 0.681131 0.667426
H38 H 0.634616 0.598541 0.803604
H39 H 0.590528 0.45844 0.800086
H40 H 0.460399 0.597994 0.642126
H41 H 0.377187 0.906755 0.549758
H42 H 0.56797 0.558887 0.908381
H43 H 0.56998 0.441791 0.939806
H44 H 0.721545 0.274725 1.0661
H45 H 0.714304 0.383571 1.06373
H46 H 0.756039 0.312353 0.941174
H47 H 0.778292 0.382874 0.971951
H48 H 0.659423 0.779879 0.522182
H49 H 0.231788 1.36176 -0.326062
H50 H 0.129819 1.59716 -0.488748
H51 H 0.052328 1.6215 -0.472468
H52 H 0.005375 1.62073 -0.609646
H53 H 0.099762 1.54808 -0.591599
H54 H 0.306885 1.3207 -0.178496
H55 H 0.39624 1.27017 -0.020028
H56 H 0.457833 1.22353 0.234416
H57 H 0.080553 1.41304 -0.349742
H58 H 0.161659 1.33737 -0.448929
H59 H 0.059093 1.41061 -0.495131
H60 H 0.315096 1.33377 0.162022
H61 H 0.101564 1.47232 -0.026676
H62 H 0.051088 1.50198 0.062578
H63 H 0.193202 1.34915 0.30196
H64 H 0.278265 1.13764 0.416399
H65 H 0.136715 1.148 0.241482
H66 H 0.017397 1.45885 0.210755
H67 H 0.087222 1.41152 0.331873
H68 H 0.044539 1.61361 0.213448
H69 H -0.042303 1.66894 0.105491
H70 H 0.11371 1.59393 0.132555
H71 H 0.015326 1.69219 0.006087
H72 H 0.146579 1.44643 -0.132476

#END

data_frm_0009
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   29.708500
_cell_length_b                   32.219300
_cell_length_c                   17.184500
_cell_angle_alpha                90
_cell_angle_beta                 150.159000
_cell_angle_gamma                90
_cell_volume                     8184.83
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.862962 0.502685 0.0196
N2 N 0.58505 0.347142 -0.405995
N3 N 0.960996 0.332655 0.350257
N4 N 0.969122 0.337054 0.542701
N5 N 0.424749 0.589847 -0.354873
N6 N 0.797963 0.582193 0.007263
N7 N 0.810075 0.580564 0.40257
N8 N 0.849185 0.500715 0.556453
N9 N 0.407125 0.345506 -0.57699
N10 N 0.29539 0.514336 -0.562775
N11 N 0.402015 0.349261 -0.20738
N12 N 0.586523 0.339464 0.153592
C1 C 0.852427 0.544304 -0.028438
C2 C 0.922521 0.554083 0.012354
C3 C 0.931102 0.602329 0.024653
C4 C 0.797259 0.476727 -0.084546
C5 C 0.800664 0.434625 -0.046478
C6 C 0.728604 0.407319 -0.167387
C7 C 0.729156 0.367172 -0.134029
C8 C 0.652602 0.338638 -0.260341
C9 C 0.871849 0.578357 0.062215
C10 C 0.883957 0.617671 0.029892
C11 C 0.802816 0.354691 0.021863
C12 C 0.875883 0.381811 0.14493
C13 C 0.952488 0.369358 0.309173
C14 C 1.03791 0.323358 0.515973
C15 C 1.00723 0.30516 0.549216
C16 C 0.889481 0.331898 0.451788
C17 C 0.844798 0.362985 0.434317
C18 C 0.884689 0.402039 0.507702
C19 C 1.09575 0.286402 0.714573
C20 C 1.14802 0.269906 0.720474
C21 C 1.09893 0.288559 0.57459
C22 C 0.874321 0.421588 0.109904
C23 C 0.331399 0.589523 -0.522456
C24 C 0.280278 0.630062 -0.579296
C25 C 0.178279 0.617698 -0.72951
C26 C 0.489528 0.586301 -0.30724
C27 C 0.585455 0.5851 -0.140679
C28 C 0.652244 0.583779 -0.098155
C29 C 0.744515 0.581634 0.06044
C30 C 0.815067 0.579238 0.106077
C31 C 0.274127 0.555942 -0.566517
C32 C 0.176175 0.569308 -0.732692
C33 C 0.769002 0.580836 0.175777
C34 C 0.702585 0.582158 0.134903
C35 C 0.727524 0.580256 0.255077
C36 C 0.828703 0.57721 0.513671
C37 C 0.894215 0.540894 0.630087
C38 C 0.882873 0.47268 0.562286
C39 C 0.840775 0.431781 0.487588
C40 C 0.755735 0.422356 0.392637
C41 C 0.925552 0.550784 0.760804
C42 C 0.930942 0.599065 0.772835
C43 C 0.880185 0.615272 0.623198
C44 C 0.611248 0.584287 -0.023077
C45 C 0.418308 0.338283 -0.643532
C46 C 0.349593 0.306499 -0.779111
C47 C 0.395266 0.288402 -0.785049
C48 C 0.388142 0.382272 -0.581246
C49 C 0.37824 0.392646 -0.513216
C50 C 0.351865 0.432759 -0.531258
C51 C 0.344018 0.443798 -0.463979
C52 C 0.31866 0.486177 -0.478747
C53 C 0.510514 0.31765 -0.523899
C54 C 0.496619 0.301623 -0.628757
C55 C 0.36284 0.414149 -0.378513
C56 C 0.389541 0.373659 -0.359125
C57 C 0.41189 0.342592 -0.265894
C58 C 0.428629 0.317162 -0.11216
C59 C 0.496054 0.333997 0.050437
C60 C 0.625532 0.375057 0.217661
C61 C 0.7153 0.383716 0.31912
C62 C 0.760389 0.354068 0.340568
C63 C 0.492867 0.300313 0.109701
C64 C 0.392946 0.284743 -0.039284
C65 C 0.348704 0.301898 -0.181435
C66 C 0.396954 0.363174 -0.426787
H1 H 0.783124 0.549442 -0.15445
H2 H 0.90206 0.541297 -0.074662
H3 H 0.986712 0.539365 0.12472
H4 H 1.00229 0.611702 0.129773
H5 H 0.898723 0.61583 -0.075295
H6 H 0.733737 0.484968 -0.209397
H7 H 0.670624 0.416626 -0.288878
H8 H 0.656177 0.309337 -0.222258
H9 H 0.936223 0.570328 0.187689
H10 H 0.816766 0.63045 -0.083301
H11 H 0.922437 0.641714 0.118078
H12 H 0.804729 0.324048 0.051013
H13 H 1.00261 0.393815 0.396189
H14 H 1.07855 0.351382 0.589083
H15 H 0.957825 0.280299 0.462893
H16 H 0.849881 0.30368 0.380603
H17 H 0.94991 0.408539 0.579172
H18 H 1.13356 0.311199 0.800463
H19 H 1.08224 0.262309 0.737691
H20 H 1.14761 0.235941 0.717616
H21 H 1.21905 0.279504 0.829103
H22 H 1.05542 0.265418 0.481273
H23 H 1.14562 0.300303 0.600384
H24 H 0.9294 0.443246 0.202406
H25 H 0.327584 0.583302 -0.591238
H26 H 0.294584 0.654604 -0.600111
H27 H 0.303763 0.640984 -0.487153
H28 H 0.145847 0.630312 -0.725904
H29 H 0.141195 0.630069 -0.83513
H30 H 0.476221 0.583597 -0.389949
H31 H 0.634312 0.584024 -0.186272
H32 H 0.884356 0.574467 0.231533
H33 H 0.286718 0.558931 -0.48456
H34 H 0.159002 0.557209 -0.816205
H35 H 0.127442 0.556378 -0.764437
H36 H 0.839537 0.578812 0.298787
H37 H 0.670594 0.578172 0.210732
H38 H 0.766165 0.571926 0.453676
H39 H 0.95173 0.543248 0.675582
H40 H 0.945719 0.478085 0.623688
H41 H 0.722231 0.445923 0.377118
H42 H 0.874696 0.538711 0.72508
H43 H 0.98986 0.535612 0.871108
H44 H 1.00126 0.609812 0.87846
H45 H 0.8998 0.610621 0.779756
H46 H 0.92783 0.625878 0.650019
H47 H 0.834426 0.641102 0.56721
H48 H 0.558553 0.585004 -0.058154
H49 H 0.414705 0.367505 -0.682373
H50 H 0.28378 0.320761 -0.889419
H51 H 0.339251 0.282348 -0.750571
H52 H 0.38804 0.254591 -0.797762
H53 H 0.363605 0.300537 -0.885508
H54 H 0.378792 0.408253 -0.635974
H55 H 0.337717 0.456205 -0.596185
H56 H 0.321544 0.492554 -0.411638
H57 H 0.519042 0.291259 -0.470692
H58 H 0.511034 0.327195 -0.64734
H59 H 0.543256 0.276323 -0.572783
H60 H 0.358024 0.421907 -0.324412
H61 H 0.438818 0.313008 -0.247612
H62 H 0.461302 0.290631 -0.092512
H63 H 0.468445 0.363519 0.031411
H64 H 0.592768 0.401319 0.198184
H65 H 0.72774 0.324385 0.281689
H66 H 0.539475 0.275342 0.163203
H67 H 0.515219 0.312422 0.199534
H68 H 0.356702 0.295914 -0.042156
H69 H 0.390495 0.250767 -0.041112
H70 H 0.304987 0.328549 -0.234496
H71 H 0.307672 0.278797 -0.273445
H72 H 0.418138 0.332306 -0.412684

#END
