#######################################################################
#
# CIF containing the lowest energy predicted crystal structures of CC5R.
# Structures are ordered in increasing lattice energy.
#
#######################################################################

data_frm_0001
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   21.538200
_cell_length_b                   21.538800
_cell_length_c                   30.460200
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14130.7
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.827505 0.515598 0.165495
N2 N 0.730661 0.250006 0.240349
N3 N 0.765578 0.577518 0.084531
N4 N 0.499988 0.480653 0.009676
N5 N 0.571429 0.240481 0.421564
N6 N 0.837048 -0.006058 0.155977
N7 N 0.490477 0.321426 -0.17154
N8 N 0.756087 -0.087025 0.094053
N9 N 0.500009 0.019336 0.009678
N10 N 0.428558 0.259514 0.421563
N11 N 0.269331 0.249986 0.240346
N12 N 0.509524 0.17856 -0.171539
N13 N 0.243907 0.587015 0.094048
N14 N 0.172488 -0.015607 0.165493
N15 N 0.234417 -0.077529 0.08453
N16 N 0.162945 0.506048 0.155971
C1 C 0.832915 0.579057 0.150492
C2 C 0.742441 0.31202 0.226881
C3 C 0.777303 0.498889 0.184435
C4 C 0.766271 0.434931 0.199338
C5 C 0.801445 0.329059 0.210932
C6 C 0.897132 0.607161 0.160471
C7 C 0.708004 0.417963 0.215955
C8 C 0.695756 0.357394 0.229153
C9 C 0.812866 0.389268 0.197075
C10 C 0.907827 0.65785 0.125013
C11 C 0.829038 0.582934 0.099534
C12 C 0.562002 0.492439 0.023144
C13 C 0.748873 0.527317 0.065591
C14 C 0.684915 0.516279 0.050688
C15 C 0.579036 0.551442 0.039093
C16 C 0.857137 0.647152 0.089555
C17 C 0.667951 0.458013 0.03407
C18 C 0.607382 0.445759 0.020872
C19 C 0.639246 0.562869 0.05295
C20 C 0.527408 0.226463 0.456005
C21 C 0.692082 0.238352 0.277242
C22 C 0.573635 0.204794 0.38811
C23 C 0.615004 0.216349 0.350619
C24 C 0.697104 0.275285 0.315261
C25 C 0.555439 0.234539 0.502159
C26 C 0.610969 0.179086 0.312998
C27 C 0.648322 0.190053 0.276584
C28 C 0.658864 0.264747 0.351078
C29 C 0.499992 0.249998 0.532852
C30 C 0.85648 -0.0555 0.126949
C31 C 0.754109 0.199647 0.215228
C32 C 0.822532 0.046335 0.13923
C33 C 0.79994 0.098729 0.165686
C34 C 0.776172 0.145679 0.236212
C35 C 0.912625 -0.091673 0.145012
C36 C 0.778924 0.152965 0.145041
C37 C 0.755715 0.202567 0.169204
C38 C 0.798136 0.096007 0.21182
C39 C 0.907863 -0.157823 0.125016
C40 C 0.476463 0.277405 -0.205981
C41 C 0.488337 0.442075 -0.027217
C42 C 0.454789 0.323628 -0.138086
C43 C 0.46634 0.364997 -0.100595
C44 C 0.525271 0.4471 -0.065236
C45 C 0.484537 0.305436 -0.252135
C46 C 0.429077 0.360959 -0.062974
C47 C 0.440041 0.398311 -0.026559
C48 C 0.514736 0.408861 -0.101053
C49 C 0.500002 0.249992 -0.282827
C50 C 0.805532 -0.106451 0.123081
C51 C 0.550371 -0.004108 0.034799
C52 C 0.703691 -0.072513 0.110799
C53 C 0.651295 -0.049927 0.084343
C54 C 0.604343 -0.026165 0.013816
C55 C 0.841711 -0.162591 0.105019
C56 C 0.597055 -0.028916 0.104987
C57 C 0.54745 -0.005712 0.080823
C58 C 0.654017 -0.048123 0.038209
C59 C 0.472578 0.273532 0.456005
C60 C 0.307909 0.261641 0.277239
C61 C 0.426353 0.2952 0.388109
C62 C 0.384984 0.283645 0.350618
C63 C 0.302886 0.224708 0.315259
C64 C 0.444546 0.265456 0.502159
C65 C 0.389021 0.320907 0.312997
C66 C 0.351669 0.309939 0.276582
C67 C 0.341125 0.235246 0.351076
C68 C 0.523538 0.222581 -0.20598
C69 C 0.511661 0.057914 -0.027215
C70 C 0.545211 0.176359 -0.138085
C71 C 0.533659 0.13499 -0.100593
C72 C 0.474727 0.052888 -0.065235
C73 C 0.515465 0.194549 -0.252134
C74 C 0.570921 0.139029 -0.062972
C75 C 0.559957 0.101677 -0.026557
C76 C 0.485263 0.091127 -0.101052
C77 C 0.194462 0.606441 0.123075
C78 C 0.449625 0.504097 0.034796
C79 C 0.296303 0.572503 0.110795
C80 C 0.3487 0.549917 0.084339
C81 C 0.395654 0.526154 0.013813
C82 C 0.158283 0.662582 0.105012
C83 C 0.40294 0.528906 0.104984
C84 C 0.452545 0.505702 0.080821
C85 C 0.345979 0.548112 0.038205
C86 C 0.092131 0.657814 0.125009
C87 C 0.167078 -0.079066 0.150491
C88 C 0.257551 0.187972 0.226879
C89 C 0.222689 0.001102 0.184433
C90 C 0.233722 0.06506 0.199336
C91 C 0.198547 0.170933 0.210929
C92 C 0.102861 -0.10717 0.160469
C93 C 0.291987 0.082029 0.215954
C94 C 0.304236 0.142598 0.229152
C95 C 0.187126 0.110723 0.197073
C96 C 0.092167 -0.15786 0.125011
C97 C 0.170957 -0.082944 0.099532
C98 C 0.437994 0.00755 0.023145
C99 C 0.251123 -0.027327 0.06559
C100 C 0.315081 -0.016289 0.050687
C101 C 0.42096 -0.051453 0.039095
C102 C 0.142858 -0.147162 0.089554
C103 C 0.332045 0.041977 0.03407
C104 C 0.392615 0.05423 0.020872
C105 C 0.36075 -0.06288 0.05295
C106 C 0.143514 0.555491 0.126943
C107 C 0.245883 0.300345 0.215225
C108 C 0.177462 0.453655 0.139225
C109 C 0.200053 0.401262 0.165681
C110 C 0.223819 0.354313 0.236208
C111 C 0.087369 0.591663 0.145005
C112 C 0.221069 0.347025 0.145037
C113 C 0.244278 0.297424 0.169201
C114 C 0.201856 0.403984 0.211815
H1 H 0.795681 0.608871 0.16369
H2 H 0.739052 0.531753 0.190406
H3 H 0.838011 0.29446 0.209547
H4 H 0.899922 0.625124 0.194025
H5 H 0.931635 0.57004 0.15768
H6 H 0.671298 0.452561 0.217789
H7 H 0.65006 0.344912 0.241165
H8 H 0.858173 0.402468 0.184665
H9 H 0.95455 0.654144 0.111157
H10 H 0.858856 0.545703 0.086336
H11 H 0.781741 0.489069 0.05962
H12 H 0.544433 0.588005 0.040479
H13 H 0.875101 0.649943 0.056001
H14 H 0.820012 0.681651 0.092346
H15 H 0.702554 0.42131 0.032236
H16 H 0.594903 0.400063 0.00886
H17 H 0.652442 0.608176 0.065361
H18 H 0.904116 0.704572 0.138869
H19 H 0.507084 0.17974 0.452287
H20 H 0.544059 0.163264 0.385419
H21 H 0.731315 0.312249 0.316248
H22 H 0.581419 0.193401 0.512537
H23 H 0.588474 0.273148 0.500843
H24 H 0.577147 0.141594 0.311942
H25 H 0.643728 0.161433 0.247506
H26 H 0.662501 0.293207 0.380325
H27 H 0.511355 0.289065 0.554364
H28 H 0.86597 -0.038594 0.093435
H29 H 0.825812 0.054998 0.103672
H30 H 0.775773 0.143317 0.2718
H31 H 0.956546 -0.068494 0.137427
H32 H 0.908517 -0.093148 0.180829
H33 H 0.779712 0.155856 0.109384
H34 H 0.738637 0.243666 0.152586
H35 H 0.814974 0.05435 0.227869
H36 H 0.91552 -0.193181 0.150226
H37 H 0.429741 0.257077 -0.202263
H38 H 0.413261 0.29405 -0.135395
H39 H 0.562233 0.481313 -0.066223
H40 H 0.443396 0.331412 -0.262512
H41 H 0.523145 0.338473 -0.250819
H42 H 0.391586 0.327134 -0.061917
H43 H 0.41142 0.393715 0.002519
H44 H 0.543197 0.4125 -0.1303
H45 H 0.539069 0.261348 -0.304339
H46 H 0.788626 -0.115941 0.156595
H47 H 0.695028 -0.075793 0.146357
H48 H 0.606706 -0.025767 -0.021772
H49 H 0.818536 -0.206513 0.112605
H50 H 0.843187 -0.158485 0.069202
H51 H 0.594163 -0.029704 0.140644
H52 H 0.506348 0.011362 0.09744
H53 H 0.695677 -0.064958 0.02216
H54 H 0.943223 -0.165478 0.099806
H55 H 0.492902 0.320254 0.452286
H56 H 0.455929 0.33673 0.385418
H57 H 0.268675 0.187743 0.316246
H58 H 0.418566 0.306595 0.512535
H59 H 0.411512 0.226847 0.500843
H60 H 0.422843 0.358399 0.31194
H61 H 0.356263 0.338559 0.247503
H62 H 0.337487 0.206787 0.380324
H63 H 0.48864 0.210931 0.554364
H64 H 0.57026 0.242909 -0.202262
H65 H 0.586739 0.205937 -0.135393
H66 H 0.437765 0.018675 -0.066222
H67 H 0.556607 0.168573 -0.262511
H68 H 0.476858 0.161512 -0.250819
H69 H 0.608412 0.172853 -0.061915
H70 H 0.588576 0.106274 0.002521
H71 H 0.456803 0.087487 -0.1303
H72 H 0.460935 0.238627 -0.304339
H73 H 0.211368 0.615932 0.156589
H74 H 0.304965 0.575784 0.146352
H75 H 0.393292 0.525755 -0.021775
H76 H 0.181458 0.706503 0.112598
H77 H 0.156808 0.658474 0.069195
H78 H 0.40583 0.529694 0.140641
H79 H 0.493647 0.488628 0.097439
H80 H 0.304319 0.564947 0.022155
H81 H 0.056772 0.665468 0.099798
H82 H 0.204312 -0.10888 0.163689
H83 H 0.26094 -0.031762 0.190405
H84 H 0.161981 0.205532 0.209543
H85 H 0.10007 -0.125133 0.194023
H86 H 0.068358 -0.070049 0.157677
H87 H 0.328694 0.04743 0.217788
H88 H 0.349932 0.15508 0.241164
H89 H 0.141819 0.097523 0.184662
H90 H 0.045444 -0.154154 0.111155
H91 H 0.141139 -0.045714 0.086334
H92 H 0.218254 0.01092 0.059618
H93 H 0.455563 -0.088016 0.040481
H94 H 0.124895 -0.149954 0.056
H95 H 0.179983 -0.181661 0.092345
H96 H 0.297442 0.078679 0.032235
H97 H 0.405093 0.099926 0.00886
H98 H 0.347553 -0.108186 0.065361
H99 H 0.095878 -0.204582 0.138868
H100 H 0.134025 0.538583 0.093429
H101 H 0.174183 0.444992 0.103667
H102 H 0.224217 0.356676 0.271796
H103 H 0.043448 0.568485 0.137419
H104 H 0.091475 0.593139 0.180822
H105 H 0.220282 0.344134 0.10938
H106 H 0.261357 0.256325 0.152584
H107 H 0.185017 0.445641 0.227864
H108 H 0.084473 0.693172 0.150219

#END

data_frm_0002
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a                   37.353300
_cell_length_b                   21.527900
_cell_length_c                   35.624600
_cell_angle_alpha                90
_cell_angle_beta                 148.375000
_cell_angle_gamma                90
_cell_volume                     15021.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.111935 0.739738 0.244267
N2 N 0.001106 0.998932 0.216475
N3 N 0.020056 0.65873 0.110792
N4 N -0.262141 0.767133 -0.211498
N5 N 0.109568 1.26188 0.246178
N6 N -0.169224 0.994974 0.221033
N7 N -0.553582 0.675326 -0.404194
N8 N -0.32601 1.01601 0.082372
N9 N -0.506071 1.00534 -0.231578
N10 N 0.040252 1.32317 0.115226
N11 N -0.255209 1.2286 -0.209022
N12 N -0.618544 0.739629 -0.392844
N13 N -0.254146 0.922913 -0.360651
N14 N -0.532869 1.34013 -0.383013
N15 N -0.621427 1.26141 -0.407669
N16 N -0.272926 1.0661 -0.378377
C1 C 0.131782 0.689466 0.237369
C2 C 0.025444 0.94776 0.216895
C3 C 0.096319 0.792038 0.215736
C4 C 0.072993 0.845256 0.21734
C5 C 0.049456 0.893857 0.256473
C6 C 0.193443 0.652834 0.307569
C7 C 0.050154 0.899419 0.179067
C8 C 0.02603 0.949814 0.178025
C9 C 0.072199 0.843408 0.256106
C10 C 0.186683 0.586358 0.285019
C11 C 0.0749 0.639142 0.18421
C12 C -0.20645 0.743447 -0.140636
C13 C -0.036886 0.674281 0.074685
C14 C -0.094857 0.69712 0.000666
C15 C -0.148006 0.720235 -0.106772
C16 C 0.113339 0.582142 0.203177
C17 C -0.153618 0.719272 -0.033744
C18 C -0.208447 0.742732 -0.103038
C19 C -0.093076 0.698029 -0.037214
C20 C 0.11607 1.325 0.238602
C21 C 0.014637 1.06056 0.216424
C22 C 0.054639 1.2462 0.213982
C23 C 0.041947 1.18266 0.216031
C24 C 0.079325 1.07648 0.25979
C25 C 0.187361 1.35241 0.309887
C26 C -0.021929 1.1668 0.173934
C27 C -0.035947 1.10662 0.173316
C28 C 0.092417 1.1363 0.259038
C29 C 0.198939 1.4023 0.289398
C30 C -0.216911 0.982205 0.20846
C31 C -0.040483 0.988487 0.211371
C32 C -0.168234 0.958623 0.193577
C33 C -0.123596 0.968914 0.200875
C34 C -0.033382 1.02607 0.249863
C35 C -0.184725 0.990748 0.2763
C36 C -0.129597 0.931006 0.163687
C37 C -0.089342 0.940777 0.168036
C38 C -0.074634 1.01673 0.244132
C39 C -0.244628 1.00756 0.249499
C40 C -0.623023 0.671071 -0.452667
C41 C -0.330133 0.756455 -0.259964
C42 C -0.534966 0.724961 -0.404335
C43 C -0.464884 0.734824 -0.355264
C44 C -0.349323 0.697971 -0.262809
C45 C -0.655151 0.607045 -0.48908
C46 C -0.4458 0.792577 -0.353068
C47 C -0.379376 0.80374 -0.305767
C48 C -0.415325 0.687633 -0.309174
C49 C -0.710092 0.597698 -0.50721
C50 C -0.276473 1.03006 0.155465
C51 C -0.462494 1.01715 -0.161628
C52 C -0.328792 1.05112 0.05103
C53 C -0.375451 1.03944 -0.022159
C54 C -0.467557 0.980978 -0.133298
C55 C -0.306178 1.02322 0.168759
C56 C -0.371463 1.07596 -0.051103
C57 C -0.413673 1.06484 -0.119442
C58 C -0.424383 0.991653 -0.064612
C59 C 0.110507 1.32798 0.190078
C60 C -0.186491 1.23978 -0.136903
C61 C 0.020614 1.27284 0.082082
C62 C -0.050253 1.26242 0.006819
C63 C -0.166443 1.29885 -0.106008
C64 C 0.142098 1.39164 0.20895
C65 C -0.070242 1.20405 -0.024577
C66 C -0.137369 1.19241 -0.095071
C67 C -0.099701 1.3097 -0.035301
C68 C -0.625859 0.675937 -0.411636
C69 C -0.520319 0.943221 -0.25519
C70 C -0.562602 0.755996 -0.327362
C71 C -0.549116 0.820091 -0.303209
C72 C -0.585864 0.926706 -0.326607
C73 C -0.696613 0.648905 -0.46538
C74 C -0.484344 0.836562 -0.231922
C75 C -0.469623 0.897232 -0.208101
C76 C -0.599707 0.866379 -0.350196
C77 C -0.238996 0.966126 -0.377065
C78 C -0.249736 0.80487 -0.232393
C79 C -0.214049 0.920841 -0.296608
C80 C -0.22637 0.880312 -0.275106
C81 C -0.291439 0.799655 -0.301705
C82 C -0.249531 0.93733 -0.42562
C83 C -0.184328 0.884536 -0.205827
C84 C -0.195972 0.847992 -0.18468
C85 C -0.280237 0.837106 -0.322741
C86 C -0.266525 0.992444 -0.467321
C87 C -0.586155 1.3608 -0.405427
C88 C -0.309548 1.25321 -0.235734
C89 C -0.47503 1.32519 -0.317487
C90 C -0.41848 1.30137 -0.289978
C91 C -0.369116 1.27564 -0.306477
C92 C -0.625568 1.41712 -0.456133
C93 C -0.358614 1.27999 -0.219265
C94 C -0.305072 1.25563 -0.192439
C95 C -0.422739 1.29875 -0.33316
C96 C -0.697836 1.41364 -0.502831
C97 C -0.642833 1.3106 -0.451785
C98 C -0.531761 1.05558 -0.276148
C99 C -0.606709 1.20849 -0.408568
C100 C -0.581961 1.15625 -0.36366
C101 C -0.554639 1.11027 -0.278857
C102 C -0.703519 1.3479 -0.490246
C103 C -0.560228 1.10132 -0.361692
C104 C -0.534807 1.05183 -0.318182
C105 C -0.578699 1.1598 -0.321356
C106 C -0.289926 1.02162 -0.422495
C107 C -0.269592 1.18949 -0.252974
C108 C -0.311231 1.06942 -0.383632
C109 C -0.296898 1.11133 -0.339233
C110 C -0.229927 1.1933 -0.250483
C111 C -0.281871 1.0487 -0.455063
C112 C -0.336917 1.10851 -0.34238
C113 C -0.323318 1.14639 -0.299538
C114 C -0.243052 1.15452 -0.292402
H1 H 0.141564 0.705627 0.217226
H2 H 0.099108 0.800003 0.187725
H3 H 0.04994 0.892155 0.287353
H4 H 0.241881 0.675268 0.34369
H5 H 0.189874 0.652073 0.335054
H6 H 0.050098 0.901632 0.148524
H7 H 0.007432 0.990859 0.147072
H8 H 0.090524 0.801794 0.286347
H9 H 0.195231 0.551347 0.314417
H10 H 0.057062 0.630506 0.197196
H11 H -0.045506 0.671779 0.0975
H12 H -0.146356 0.71994 -0.135749
H13 H 0.087408 0.538667 0.187099
H14 H 0.114067 0.585569 0.173158
H15 H -0.155848 0.719186 -0.005222
H16 H -0.252938 0.760686 -0.128262
H17 H -0.047958 0.680309 -0.010941
H18 H 0.224762 0.577743 0.297169
H19 H 0.07595 1.35558 0.214192
H20 H 0.013248 1.27972 0.182266
H21 H 0.118978 1.04133 0.293914
H22 H 0.191602 1.37095 0.34218
H23 H 0.224666 1.31474 0.340752
H24 H -0.061704 1.20197 0.140088
H25 H -0.086054 1.09501 0.139423
H26 H 0.142097 1.14864 0.292203
H27 H 0.24987 1.39769 0.322568
H28 H -0.240051 0.93568 0.185219
H29 H -0.201454 0.917448 0.16226
H30 H 0.004808 1.06259 0.284153
H31 H -0.156518 0.949426 0.310423
H32 H -0.147871 1.02889 0.307432
H33 H -0.167368 0.893954 0.129719
H34 H -0.095608 0.91167 0.137851
H35 H -0.069408 1.04569 0.273531
H36 H -0.230979 1.04687 0.279647
H37 H -0.655591 0.708479 -0.493023
H38 H -0.570674 0.763568 -0.441299
H39 H -0.311797 0.660932 -0.228184
H40 H -0.675837 0.603874 -0.536024
H41 H -0.614773 0.57206 -0.450754
H42 H -0.483336 0.829741 -0.388089
H43 H -0.365291 0.849056 -0.303965
H44 H -0.430181 0.642732 -0.311322
H45 H -0.706342 0.551168 -0.491686
H46 H -0.253532 1.07644 0.172198
H47 H -0.295721 1.0922 0.077614
H48 H -0.50569 0.944497 -0.165854
H49 H -0.333833 1.06492 0.152878
H50 H -0.343108 0.985038 0.135319
H51 H -0.333745 1.11297 -0.018984
H52 H -0.408972 1.09287 -0.140385
H53 H -0.42803 0.96377 -0.0426
H54 H -0.257126 0.969028 0.25716
H55 H 0.142362 1.29009 0.207231
H56 H 0.056011 1.23402 0.108546
H57 H -0.203897 1.33594 -0.138209
H58 H 0.160983 1.39357 0.196919
H59 H 0.101868 1.42673 0.175524
H60 H -0.0328 1.16683 0.007216
H61 H -0.152093 1.14664 -0.117997
H62 H -0.084181 1.35507 -0.011328
H63 H 0.19593 1.44934 0.298217
H64 H -0.585026 0.645848 -0.364034
H65 H -0.52089 0.7227 -0.285136
H66 H -0.625589 0.961801 -0.363144
H67 H -0.699054 0.631608 -0.438708
H68 H -0.734065 0.686482 -0.501145
H69 H -0.444466 0.801479 -0.194838
H70 H -0.418868 0.909293 -0.153094
H71 H -0.65004 0.853573 -0.405177
H72 H -0.761764 0.601796 -0.564733
H73 H -0.187226 0.985866 -0.328317
H74 H -0.167868 0.949903 -0.253746
H75 H -0.33262 0.765928 -0.338656
H76 H -0.204979 0.910595 -0.394928
H77 H -0.292437 0.904859 -0.462145
H78 H -0.142578 0.917853 -0.16831
H79 H -0.163646 0.852722 -0.131296
H80 H -0.312371 0.833316 -0.376108
H81 H -0.310223 0.981231 -0.524217
H82 H -0.566529 1.37067 -0.3595
H83 H -0.464501 1.32902 -0.277806
H84 H -0.372679 1.27462 -0.340048
H85 H -0.599223 1.46087 -0.426714
H86 H -0.628219 1.41237 -0.489059
H87 H -0.354466 1.2814 -0.185124
H88 H -0.259694 1.23829 -0.138015
H89 H -0.468723 1.31588 -0.38765
H90 H -0.737264 1.42132 -0.559288
H91 H -0.654413 1.2932 -0.490544
H92 H -0.611407 1.1992 -0.443043
H93 H -0.553211 1.11328 -0.247179
H94 H -0.752371 1.3252 -0.539698
H95 H -0.698028 1.34999 -0.454776
H96 H -0.562099 1.09778 -0.393802
H97 H -0.517104 1.01016 -0.316418
H98 H -0.596158 1.20202 -0.323379
H99 H -0.705034 1.44959 -0.487921
H100 H -0.341496 1.00201 -0.464713
H101 H -0.357262 1.04046 -0.421752
H102 H -0.188804 1.22698 -0.215266
H103 H -0.326976 1.07506 -0.503996
H104 H -0.23889 1.08122 -0.41624
H105 H -0.378613 1.07522 -0.378059
H106 H -0.354081 1.14273 -0.301803
H107 H -0.212487 1.15723 -0.290447
H108 H -0.223977 1.00287 -0.448214

#END

data_frm_0003
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   23.895000
_cell_length_b                   29.141500
_cell_length_c                   21.464600
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14946.6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.458204 0.915097 0.057468
N2 N 0.201733 0.84103 0.046477
N3 N 0.486108 1.01815 0.03795
N4 N 0.29146 1.17396 0.045155
N5 N 0.074503 0.784124 0.302852
N6 N 0.091305 0.787147 -0.220528
N7 N 0.208642 1.26892 -0.212987
N8 N 0.002937 0.849894 -0.283683
N9 N -0.039145 1.05876 -0.188046
N10 N 0.012705 0.856773 0.383209
N11 N -0.041881 1.06026 0.274856
N12 N 0.116316 1.22419 -0.294633
N13 N 0.215546 1.2616 0.310593
N14 N -0.268354 1.09374 0.113214
N15 N -0.263805 1.10701 -0.0302
N16 N 0.102377 1.23537 0.37205
C1 C 0.509548 0.939152 0.07177
C2 C 0.255099 0.860582 0.058452
C3 C 0.41593 0.921175 0.092935
C4 C 0.361281 0.89974 0.08107
C5 C 0.301657 0.848263 0.021801
C6 C 0.561594 0.908487 0.064227
C7 C 0.315022 0.911253 0.118044
C8 C 0.262502 0.892467 0.106771
C9 C 0.353617 0.867827 0.032641
C10 C 0.610683 0.941524 0.048869
C11 C 0.520499 0.978569 0.024372
C12 C 0.329954 1.13776 0.033951
C13 C 0.44511 1.02717 0.001789
C14 C 0.406415 1.06552 0.012876
C15 C 0.378033 1.13293 0.071393
C16 C 0.583346 0.988418 0.032874
C17 C 0.359024 1.07096 -0.024899
C18 C 0.320909 1.10617 -0.014382
C19 C 0.415236 1.09722 0.061311
C20 C 0.034311 0.776801 0.352218
C21 C 0.165615 0.829938 0.096818
C22 C 0.056799 0.798201 0.250061
C23 C 0.094436 0.808362 0.197692
C24 C 0.187113 0.80946 0.151253
C25 C 0.045652 0.732333 0.388862
C26 C 0.07314 0.828006 0.142997
C27 C 0.108025 0.839148 0.093408
C28 C 0.152188 0.799268 0.200903
C29 C 0.021297 0.740489 0.455023
C30 C 0.071947 0.78642 -0.284342
C31 C 0.183047 0.835352 -0.015854
C32 C 0.124543 0.819159 -0.203703
C33 C 0.144855 0.823965 -0.139412
C34 C 0.151818 0.796324 -0.032943
C35 C 0.072046 0.737732 -0.312254
C36 C 0.176775 0.862329 -0.122371
C37 C 0.195216 0.868388 -0.061494
C38 C 0.132715 0.791004 -0.093478
C39 C 0.026135 0.737842 -0.363459
C40 C 0.1766 1.28933 -0.262959
C41 C 0.265056 1.19638 -0.005717
C42 C 0.184676 1.26239 -0.160547
C43 C 0.212899 1.2403 -0.107621
C44 C 0.295771 1.20739 -0.059709
C45 C 0.2102 1.32565 -0.299225
C46 C 0.18279 1.22996 -0.053362
C47 C 0.208055 1.20792 -0.003265
C48 C 0.269984 1.22858 -0.109872
C49 C 0.18478 1.32652 -0.365808
C50 C 0.009308 0.800692 -0.288769
C51 C -0.034384 1.01094 -0.199557
C52 C -0.017679 0.866389 -0.233554
C53 C -0.023867 0.915936 -0.222823
C54 C -0.017489 0.994846 -0.258532
C55 C -0.008199 0.782454 -0.353226
C56 C -0.041582 0.932122 -0.164577
C57 C -0.046301 0.978848 -0.1526
C58 C -0.011884 0.948234 -0.269681
C59 C 0.039101 0.814613 0.403152
C60 C -0.020552 1.01832 0.298783
C61 C 0.043823 0.890766 0.368673
C62 C 0.021213 0.934476 0.345573
C63 C -0.057285 0.98418 0.320855
C64 C 0.009251 0.79275 0.459402
C65 C 0.05759 0.968883 0.324552
C66 C 0.037302 1.01007 0.300869
C67 C -0.036726 0.942901 0.343286
C68 C 0.162166 1.25327 -0.31397
C69 C 0.002046 1.08936 -0.211453
C70 C 0.126869 1.18266 -0.279746
C71 C 0.083619 1.15088 -0.257213
C72 C -0.013433 1.13298 -0.233957
C73 C 0.147062 1.28326 -0.370598
C74 C 0.098644 1.10715 -0.235756
C75 C 0.058783 1.07687 -0.212571
C76 C 0.02672 1.16326 -0.255886
C77 C 0.197552 1.2691 0.374093
C78 C 0.276624 1.1857 0.107204
C79 C 0.229465 1.22105 0.294163
C80 C 0.246247 1.20952 0.230182
C81 C 0.268141 1.23193 0.123968
C82 C 0.222294 1.31328 0.402212
C83 C 0.255694 1.16366 0.213491
C84 C 0.270098 1.15165 0.152884
C85 C 0.252767 1.2435 0.184198
C86 C 0.179954 1.32916 0.452674
C87 C -0.313683 1.09125 0.068724
C88 C -0.089841 1.06005 0.235794
C89 C -0.233658 1.06045 0.115881
C90 C -0.184996 1.06046 0.15774
C91 C -0.130007 1.09529 0.240326
C92 C -0.369722 1.10758 0.096351
C93 C -0.145393 1.02508 0.154188
C94 C -0.098159 1.02491 0.192023
C95 C -0.176419 1.09563 0.201609
C96 C -0.404594 1.12548 0.040346
C97 C -0.304197 1.12505 0.013576
C98 C -0.083034 1.07562 -0.149755
C99 C -0.215204 1.12522 -0.032164
C100 C -0.170545 1.10829 -0.073243
C101 C -0.137506 1.05752 -0.155091
C102 C -0.363051 1.12953 -0.01502
C103 C -0.116489 1.12671 -0.068901
C104 C -0.073087 1.11047 -0.105982
C105 C -0.180269 1.07333 -0.11712
C106 C 0.13336 1.27781 0.377459
C107 C -0.013133 1.10202 0.286638
C108 C 0.075838 1.22742 0.321536
C109 C 0.044919 1.18459 0.310494
C110 C 0.009696 1.1109 0.345959
C111 C 0.126024 1.30054 0.441709
C112 C 0.02129 1.1759 0.251898
C113 C -0.006848 1.13512 0.23964
C114 C 0.038579 1.15127 0.357393
H1 H 0.508603 0.954807 0.118543
H2 H 0.418087 0.943259 0.134493
H3 H 0.296451 0.82323 -0.015188
H4 H 0.569217 0.887539 0.105692
H5 H 0.553763 0.884815 0.025568
H6 H 0.320064 0.93602 0.155562
H7 H 0.227017 0.902437 0.135186
H8 H 0.389483 0.858501 0.004394
H9 H 0.635471 0.92835 0.009934
H10 H 0.512203 0.964588 -0.02249
H11 H 0.436253 1.00629 -0.03983
H12 H 0.385689 1.15752 0.108404
H13 H 0.601554 1.00469 -0.008362
H14 H 0.587916 1.01268 0.071505
H15 H 0.351364 1.04667 -0.062433
H16 H 0.28398 1.10932 -0.043398
H17 H 0.452188 1.09335 0.090158
H18 H 0.639424 0.945001 0.088269
H19 H -0.009156 0.777456 0.334929
H20 H 0.011952 0.803821 0.240999
H21 H 0.231471 0.801723 0.153997
H22 H 0.027807 0.702263 0.365654
H23 H 0.09102 0.727217 0.390712
H24 H 0.028629 0.835466 0.139726
H25 H 0.090918 0.855076 0.051947
H26 H 0.168644 0.783628 0.242921
H27 H 0.050986 0.729393 0.49078
H28 H 0.095787 0.810211 -0.314227
H29 H 0.139608 0.845307 -0.236728
H30 H 0.142783 0.770351 0.001861
H31 H 0.113378 0.728094 -0.329909
H32 H 0.061648 0.713578 -0.274927
H33 H 0.186408 0.888291 -0.157179
H34 H 0.218989 0.8987 -0.04898
H35 H 0.108529 0.761068 -0.106722
H36 H -0.000222 0.707258 -0.359743
H37 H 0.136614 1.30379 -0.246369
H38 H 0.141 1.27281 -0.15223
H39 H 0.340013 1.19907 -0.061711
H40 H 0.209172 1.35914 -0.276183
H41 H 0.253994 1.31461 -0.300327
H42 H 0.138555 1.23858 -0.05084
H43 H 0.183819 1.19949 0.037856
H44 H 0.293489 1.23699 -0.151561
H45 H 0.217859 1.32623 -0.401041
H46 H -0.013143 0.782276 -0.251475
H47 H -0.031741 0.844144 -0.195151
H48 H -0.008822 1.01939 -0.295313
H49 H -0.053436 0.77705 -0.35633
H50 H 0.002692 0.808506 -0.387927
H51 H -0.05082 0.907684 -0.127674
H52 H -0.059106 0.990713 -0.106907
H53 H 0.001261 0.935758 -0.314973
H54 H 0.044379 0.737239 -0.410193
H55 H 0.08405 0.81928 0.412976
H56 H 0.089741 0.889011 0.372314
H57 H -0.102049 0.990498 0.320092
H58 H 0.022937 0.807917 0.503485
H59 H -0.035593 0.799749 0.454913
H60 H 0.102518 0.962935 0.325708
H61 H 0.066065 1.03593 0.283792
H62 H -0.064911 0.916506 0.360144
H63 H -0.017 0.72068 0.462535
H64 H 0.200658 1.23348 -0.323095
H65 H 0.169461 1.16837 -0.282641
H66 H -0.05727 1.14271 -0.233948
H67 H 0.15225 1.26469 -0.414525
H68 H 0.102743 1.29242 -0.366857
H69 H 0.142464 1.09702 -0.236163
H70 H 0.071364 1.04352 -0.195154
H71 H 0.014943 1.19689 -0.273073
H72 H 0.160319 1.35769 -0.373843
H73 H 0.206567 1.23934 0.404249
H74 H 0.229271 1.1922 0.327307
H75 H 0.273746 1.25853 0.08912
H76 H 0.264494 1.30779 0.420574
H77 H 0.225757 1.33869 0.364822
H78 H 0.250637 1.13687 0.24834
H79 H 0.276238 1.11592 0.140624
H80 H 0.246052 1.27903 0.197186
H81 H 0.171811 1.36599 0.448674
H82 H -0.318025 1.05662 0.048503
H83 H -0.238212 1.02978 0.086347
H84 H -0.124255 1.1223 0.274544
H85 H -0.390798 1.08031 0.122418
H86 H -0.360783 1.13525 0.129393
H87 H -0.151178 0.997678 0.120377
H88 H -0.067501 0.99767 0.187801
H89 H -0.207305 1.12279 0.204874
H90 H -0.423834 1.15855 0.051403
H91 H -0.290616 1.15799 0.033864
H92 H -0.203951 1.15468 -0.002569
H93 H -0.14572 1.03096 -0.189318
H94 H -0.36782 1.16147 -0.041307
H95 H -0.368731 1.10127 -0.048035
H96 H -0.108095 1.15364 -0.035074
H97 H -0.031342 1.12458 -0.101147
H98 H -0.222189 1.05937 -0.120995
H99 H -0.438896 1.10209 0.028834
H100 H 0.122953 1.30217 0.339874
H101 H 0.075028 1.25236 0.282992
H102 H 0.004458 1.08574 0.382763
H103 H 0.087731 1.32108 0.444107
H104 H 0.122068 1.27323 0.476464
H105 H 0.025941 1.20116 0.214944
H106 H -0.023967 1.12868 0.193694
H107 H 0.056324 1.15815 0.40294
H108 H 0.196196 1.32351 0.499702

#END

data_frm_0004
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   21.570600
_cell_length_b                   22.761300
_cell_length_c                   15.940300
_cell_angle_alpha                90
_cell_angle_beta                 90.624500
_cell_angle_gamma                90
_cell_volume                     7825.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.01412 0.947949 0.443764
N2 N 0.747999 1.07 0.360286
N3 N 1.07868 0.867131 0.314399
N4 N 0.986666 0.858074 -0.075161
N5 N 0.735401 1.34937 0.276653
N6 N 0.493463 0.926061 0.430668
N7 N 0.832534 0.631329 -0.211767
N8 N 0.415082 0.873487 0.284444
N9 N 0.526101 0.852038 -0.091897
N10 N 0.755863 1.39603 0.096059
N11 N 0.752725 1.21989 -0.225064
N12 N 0.689692 0.623279 -0.192791
N13 N 1.09328 1.0487 -0.340931
N14 N 0.490506 1.15379 -0.40663
N15 N 0.430174 1.03112 -0.383369
N16 N 1.01166 1.15175 -0.406016
C1 C 1.07782 0.928168 0.443111
C2 C 0.810152 1.05008 0.368669
C3 C 0.997455 0.98785 0.391879
C4 C 0.933338 1.00932 0.385326
C5 C 0.826972 1.01108 0.433693
C6 C 1.10495 0.920215 0.532143
C7 C 0.916557 1.04891 0.321653
C8 C 0.855862 1.06868 0.312571
C9 C 0.887329 0.990741 0.44129
C10 C 1.15637 0.872846 0.524339
C11 C 1.08305 0.865439 0.404947
C12 C 0.997444 0.855 0.01278
C13 C 1.02924 0.848093 0.278964
C14 C 1.01927 0.849995 0.187651
C15 C 1.05576 0.870295 0.046992
C16 C 1.14714 0.844613 0.436399
C17 C 0.961696 0.833872 0.153111
C18 C 0.950436 0.836802 0.067163
C19 C 1.06618 0.868292 0.132884
C20 C 0.720951 1.40676 0.24285
C21 C 0.735799 1.12876 0.335098
C22 C 0.700624 1.30614 0.256228
C23 C 0.71271 1.24574 0.284565
C24 C 0.771627 1.17539 0.367719
C25 C 0.72752 1.45577 0.308966
C26 C 0.676536 1.19927 0.253443
C27 C 0.688049 1.14152 0.277389
C28 C 0.760566 1.23269 0.342275
C29 C 0.742722 1.51257 0.25928
C30 C 0.444662 0.882627 0.434518
C31 C 0.698137 1.03017 0.371742
C32 C 0.546362 0.910414 0.403188
C33 C 0.598208 0.951701 0.393767
C34 C 0.643484 1.04866 0.411524
C35 C 0.407499 0.8866 0.516268
C36 C 0.653114 0.933285 0.355551
C37 C 0.702247 0.971835 0.343732
C38 C 0.594311 1.01021 0.421607
C39 C 0.342025 0.862155 0.494726
C40 C 0.789616 0.592027 -0.25371
C41 C 0.949236 0.81498 -0.115527
C42 C 0.83422 0.684996 -0.235044
C43 C 0.874416 0.728907 -0.194311
C44 C 0.954869 0.755273 -0.093391
C45 C 0.818734 0.531759 -0.272694
C46 C 0.869782 0.78824 -0.217084
C47 C 0.906022 0.830926 -0.177957
C48 C 0.917727 0.713181 -0.131624
C49 C 0.764013 0.487432 -0.275197
C50 C 0.394424 0.89364 0.365486
C51 C 0.501527 0.866934 -0.012392
C52 C 0.429677 0.911739 0.22945
C53 C 0.453445 0.895799 0.146451
C54 C 0.479495 0.822739 0.041538
C55 C 0.338474 0.858455 0.397518
C56 C 0.474439 0.939649 0.091934
C57 C 0.498754 0.925702 0.014001
C58 C 0.456429 0.836974 0.119746
C59 C 0.768515 1.42519 0.17499
C60 C 0.762998 1.25387 -0.151515
C61 C 0.792392 1.35517 0.072641
C62 C 0.78225 1.32134 -0.004831
C63 C 0.725187 1.3028 -0.134317
C64 C 0.759528 1.49221 0.169371
C65 C 0.820399 1.27323 -0.023008
C66 C 0.810786 1.23947 -0.094663
C67 C 0.734376 1.33553 -0.06194
C68 C 0.734399 0.576019 -0.195966
C69 C 0.565458 0.802382 -0.099892
C70 C 0.686264 0.6537 -0.125671
C71 C 0.644103 0.704022 -0.117269
C72 C 0.561806 0.766528 -0.171848
C73 C 0.707697 0.520265 -0.237479
C74 C 0.646773 0.739259 -0.045186
C75 C 0.608634 0.788091 -0.036595
C76 C 0.60082 0.718593 -0.180557
C77 C 1.11242 1.10149 -0.383943
C78 C 1.00993 0.906305 -0.121756
C79 C 1.07782 1.05253 -0.264
C80 C 1.05542 1.00196 -0.215676
C81 C 1.03305 0.897767 -0.203181
C82 C 1.16931 1.09129 -0.439636
C83 C 1.03335 1.01002 -0.134092
C84 C 1.0103 0.963223 -0.087825
C85 C 1.05485 0.94485 -0.249428
C86 C 1.16471 1.13785 -0.510654
C87 C 0.4276 1.13587 -0.42564
C88 C 0.691283 1.20598 -0.25109
C89 C 0.506182 1.16151 -0.329922
C90 C 0.569525 1.1775 -0.303839
C91 C 0.675292 1.20487 -0.337021
C92 C 0.399937 1.16891 -0.501597
C93 C 0.58545 1.17967 -0.218403
C94 C 0.645443 1.19307 -0.192014
C95 C 0.615654 1.19038 -0.362781
C96 C 0.350373 1.12715 -0.540257
C97 C 0.425022 1.07052 -0.454255
C98 C 0.514622 0.888942 -0.162196
C99 C 0.480615 1.00255 -0.372758
C100 C 0.491363 0.963185 -0.300974
C101 C 0.45548 0.913762 -0.175501
C102 C 0.361463 1.06627 -0.498781
C103 C 0.549798 0.937548 -0.288208
C104 C 0.56175 0.901452 -0.219556
C105 C 0.444322 0.950577 -0.243239
C106 C 1.06198 1.12224 -0.447907
C107 C 0.803896 1.19659 -0.26943
C108 C 0.959636 1.12531 -0.400483
C109 C 0.906406 1.15054 -0.356387
C110 C 0.857451 1.23084 -0.281727
C111 C 1.09819 1.16365 -0.505986
C112 C 0.85259 1.11705 -0.345228
C113 C 0.802193 1.13923 -0.301744
C114 C 0.907908 1.20796 -0.323772
H1 H 1.10761 0.957242 0.405597
H2 H 1.0305 1.00821 0.348452
H3 H 0.792084 0.997009 0.477939
H4 H 1.12198 0.961711 0.558326
H5 H 1.0676 0.905015 0.572754
H6 H 0.951425 1.0636 0.277545
H7 H 0.843562 1.09847 0.262005
H8 H 0.900361 0.960606 0.491124
H9 H 1.15256 0.840204 0.574399
H10 H 1.04592 0.838683 0.432777
H11 H 0.990874 0.829411 0.31536
H12 H 1.09258 0.883744 0.005315
H13 H 1.15061 0.79665 0.437299
H14 H 1.18189 0.860631 0.392359
H15 H 0.924746 0.819836 0.194481
H16 H 0.905249 0.825152 0.041801
H17 H 1.11095 0.880197 0.159401
H18 H 1.20269 0.892069 0.530396
H19 H 0.674622 1.40809 0.212935
H20 H 0.65953 1.31182 0.21543
H21 H 0.808162 1.166 0.413114
H22 H 0.685919 1.45983 0.34722
H23 H 0.765768 1.44389 0.351408
H24 H 0.63948 1.20845 0.208483
H25 H 0.660274 1.10609 0.251453
H26 H 0.788177 1.26865 0.367105
H27 H 0.781048 1.53642 0.289204
H28 H 0.462325 0.837633 0.425209
H29 H 0.555914 0.864784 0.384377
H30 H 0.640202 1.09348 0.434256
H31 H 0.430393 0.863106 0.567881
H32 H 0.405136 0.932931 0.534478
H33 H 0.656921 0.888254 0.333288
H34 H 0.743884 0.957042 0.31268
H35 H 0.552126 1.02437 0.451983
H36 H 0.305994 0.890893 0.519672
H37 H 0.76971 0.6116 -0.311297
H38 H 0.805044 0.701483 -0.287045
H39 H 0.988669 0.74247 -0.045891
H40 H 0.845352 0.532431 -0.330749
H41 H 0.851272 0.521304 -0.221647
H42 H 0.836385 0.801296 -0.265192
H43 H 0.900964 0.876719 -0.195389
H44 H 0.921834 0.667217 -0.114542
H45 H 0.775521 0.447869 -0.239309
H46 H 0.384243 0.94113 0.365653
H47 H 0.425559 0.959199 0.24163
H48 H 0.480792 0.777258 0.021235
H49 H 0.294662 0.874939 0.371487
H50 H 0.34349 0.813015 0.376076
H51 H 0.472755 0.985385 0.111601
H52 H 0.515782 0.960153 -0.026652
H53 H 0.439609 0.803039 0.161482
H54 H 0.334693 0.818879 0.522792
H55 H 0.815048 1.41454 0.20004
H56 H 0.833624 1.34272 0.10992
H57 H 0.688607 1.31468 -0.178417
H58 H 0.800596 1.51422 0.144712
H59 H 0.721366 1.50078 0.125205
H60 H 0.85751 1.26142 0.020574
H61 H 0.840072 1.2018 -0.106858
H62 H 0.705235 1.37311 -0.048424
H63 H 0.703282 1.54277 0.257544
H64 H 0.754122 0.565772 -0.133525
H65 H 0.715292 0.64397 -0.070132
H66 H 0.528063 0.776858 -0.220642
H67 H 0.681623 0.49352 -0.193028
H68 H 0.675085 0.534021 -0.286802
H69 H 0.680115 0.72884 0.004298
H70 H 0.61217 0.815406 0.018949
H71 H 0.598234 0.691036 -0.235975
H72 H 0.75364 0.472954 -0.339275
H73 H 1.12085 1.13825 -0.340185
H74 H 1.08007 1.09444 -0.229594
H75 H 1.03361 0.853809 -0.229515
H76 H 1.21273 1.09387 -0.403672
H77 H 1.16617 1.0467 -0.465137
H78 H 1.03318 1.05389 -0.107041
H79 H 0.992401 0.970522 -0.025409
H80 H 1.07251 0.93843 -0.312192
H81 H 1.17337 1.11774 -0.571753
H82 H 0.397119 1.13996 -0.370839
H83 H 0.472827 1.15617 -0.278672
H84 H 0.710244 1.21548 -0.383072
H85 H 0.38117 1.21174 -0.483805
H86 H 0.437434 1.17709 -0.545859
H87 H 0.55048 1.1696 -0.171878
H88 H 0.657116 1.19349 -0.125701
H89 H 0.603267 1.18933 -0.428871
H90 H 0.354919 1.12498 -0.60847
H91 H 0.462844 1.06411 -0.499371
H92 H 0.519293 1.00621 -0.416976
H93 H 0.418575 0.903768 -0.132017
H94 H 0.359741 1.0299 -0.543656
H95 H 0.326563 1.05726 -0.45109
H96 H 0.586839 0.946965 -0.331984
H97 H 0.607553 0.882891 -0.20994
H98 H 0.398911 0.969874 -0.2535
H99 H 0.303335 1.14275 -0.528162
H100 H 1.04607 1.08299 -0.482522
H101 H 0.951948 1.08158 -0.428259
H102 H 0.85888 1.27546 -0.257822
H103 H 1.07571 1.16809 -0.567533
H104 H 1.0987 1.20735 -0.477263
H105 H 0.850646 1.07247 -0.369695
H106 H 0.761423 1.11227 -0.292455
H107 H 0.949253 1.23416 -0.333109
H108 H 1.19943 1.17247 -0.502547

#END

data_frm_0005
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   15.257700
_cell_length_b                   30.076700
_cell_length_c                   16.714100
_cell_angle_alpha                90
_cell_angle_beta                 94.583000
_cell_angle_gamma                90
_cell_volume                     7645.6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.073027 0.808771 0.79853
N2 N -0.114396 0.977389 1.03601
N3 N 0.108705 0.782346 0.741837
N4 N 0.471381 0.863596 0.913321
N5 N -0.178876 0.943243 1.41091
N6 N -0.166629 1.17585 0.885467
N7 N 0.685473 1.01407 0.728819
N8 N -0.015211 1.24505 0.89956
N9 N 0.386797 1.1863 1.00848
N10 N -0.022521 0.92847 1.53873
N11 N 0.379183 0.972716 1.4614
N12 N 0.638899 1.11422 0.740732
N13 N 0.656342 0.768342 1.23278
N14 N 0.530384 1.17372 1.51209
N15 N 0.556912 1.23517 1.36675
N16 N 0.648472 0.810765 1.40139
C1 C -0.047894 0.767678 0.761731
C2 C -0.098315 0.937036 0.995562
C3 C -0.046755 0.815859 0.871903
C4 C -0.065844 0.857256 0.913859
C5 C -0.137786 0.929173 0.917732
C6 C -0.124275 0.746511 0.709168
C7 C -0.027984 0.864945 0.991827
C8 C -0.042964 0.904341 1.03208
C9 C -0.121155 0.890164 0.877499
C10 C -0.080827 0.718837 0.644609
C11 C 0.022496 0.775957 0.700922
C12 C 0.389885 0.853069 0.870497
C13 C 0.141747 0.821388 0.743962
C14 C 0.227316 0.831683 0.786611
C15 C 0.361947 0.808519 0.862532
C16 C 0.017043 0.733478 0.649314
C17 C 0.256159 0.875866 0.793559
C18 C 0.335694 0.886674 0.835469
C19 C 0.281806 0.798134 0.821943
C20 C -0.178642 0.945152 1.49738
C21 C -0.122717 0.97717 1.12003
C22 C -0.144742 0.975462 1.37451
C23 C -0.138658 0.975906 1.2872
C24 C -0.170223 0.943158 1.15522
C25 C -0.266535 0.929802 1.52745
C26 C -0.092776 1.01007 1.25166
C27 C -0.083904 1.01065 1.16953
C28 C -0.177306 0.942403 1.23734
C29 C -0.24385 0.911785 1.6137
C30 C -0.159166 1.21691 0.841531
C31 C -0.116402 1.01829 0.993444
C32 C -0.119955 1.14267 0.867155
C33 C -0.12022 1.10006 0.910186
C34 C -0.17689 1.05173 1.01041
C35 C -0.249086 1.23887 0.819757
C36 C -0.061229 1.06638 0.892614
C37 C -0.058381 1.02622 0.93393
C38 C -0.178119 1.09198 0.96997
C39 C -0.230405 1.28943 0.812843
C40 C 0.736692 1.05218 0.707863
C41 C 0.524241 0.898441 0.885981
C42 C 0.681026 1.00494 0.80302
C43 C 0.628023 0.968012 0.830607
C44 C 0.534548 0.903524 0.803449
C45 C 0.792567 1.04263 0.637032
C46 C 0.618761 0.962321 0.912746
C47 C 0.567043 0.928419 0.940361
C48 C 0.584884 0.937914 0.776367
C49 C 0.805344 1.08821 0.595915
C50 C -0.109011 1.25287 0.894196
C51 C 0.296306 1.19777 0.998204
C52 C 0.021967 1.23075 0.965774
C53 C 0.116209 1.22014 0.976415
C54 C 0.261495 1.21829 0.92681
C55 C -0.134786 1.29641 0.849884
C56 C 0.151526 1.20043 1.04786
C57 C 0.239937 1.18892 1.05867
C58 C 0.172957 1.22888 0.915974
C59 C -0.11135 0.911664 1.53822
C60 C 0.292592 0.956972 1.46947
C61 C 0.029405 0.910728 1.49167
C62 C 0.119772 0.9265 1.48541
C63 C 0.242289 0.974536 1.52916
C64 C -0.142202 0.907041 1.62333
C65 C 0.170674 0.908609 1.42706
C66 C 0.255471 0.92378 1.41834
C67 C 0.157232 0.959802 1.53641
C68 C 0.676276 1.091 0.675752
C69 C 0.428858 1.16742 0.943728
C70 C 0.557287 1.10888 0.750026
C71 C 0.513838 1.12958 0.815991
C72 C 0.516351 1.17878 0.931385
C73 C 0.739144 1.12053 0.63139
C74 C 0.426317 1.119 0.827748
C75 C 0.384376 1.13715 0.890987
C76 C 0.558165 1.15988 0.869084
C77 C 0.67548 0.747971 1.31058
C78 C 0.497261 0.841256 0.986259
C79 C 0.576086 0.775403 1.20836
C80 C 0.549923 0.797455 1.13169
C81 C 0.586034 0.82981 1.0053
C82 C 0.747705 0.71224 1.30983
C83 C 0.461479 0.808231 1.11177
C84 C 0.435229 0.8302 1.04067
C85 C 0.611834 0.808669 1.07701
C86 C 0.791887 0.710573 1.39676
C87 C 0.543845 1.2213 1.51145
C88 C 0.397736 1.01889 1.46827
C89 C 0.455373 1.15844 1.48599
C90 C 0.436125 1.11059 1.48123
C91 C 0.478259 1.03367 1.50627
C92 C 0.59455 1.23815 1.58892
C93 C 0.355531 1.09571 1.44473
C94 C 0.336561 1.05062 1.4374
C95 C 0.497259 1.07866 1.51194
C96 C 0.64232 1.28116 1.565
C97 C 0.604517 1.23507 1.44511
C98 C 0.43367 1.191 1.08488
C99 C 0.57261 1.20432 1.31736
C100 C 0.525377 1.20048 1.23751
C101 C 0.420555 1.22865 1.13268
C102 C 0.635647 1.28186 1.47182
C103 C 0.539271 1.16348 1.18911
C104 C 0.493684 1.15838 1.11426
C105 C 0.465067 1.23303 1.20784
C106 C 0.71566 0.782259 1.3729
C107 C 0.445809 0.942682 1.44129
C108 C 0.644877 0.851179 1.37793
C109 C 0.577063 0.882338 1.40092
C110 C 0.452325 0.900166 1.47668
C111 C 0.759142 0.752477 1.43974
C112 C 0.5712 0.924959 1.36697
C113 C 0.506191 0.954663 1.38595
C114 C 0.516303 0.870472 1.45625
H1 H -0.01957 0.743599 0.806375
H2 H -0.007488 0.791191 0.907842
H3 H -0.18149 0.954039 0.889424
H4 H -0.167134 0.726727 0.744753
H5 H -0.164419 0.773436 0.681526
H6 H 0.015265 0.839969 1.02083
H7 H -0.011815 0.909998 1.09178
H8 H -0.151244 0.884078 0.817509
H9 H -0.11367 0.724901 0.585008
H10 H 0.000758 0.805147 0.664646
H11 H 0.107257 0.849771 0.714097
H12 H 0.403902 0.78228 0.888613
H13 H 0.041499 0.738965 0.590317
H14 H 0.059507 0.708354 0.679915
H15 H 0.214767 0.902283 0.76693
H16 H 0.356113 0.921115 0.841399
H17 H 0.260024 0.763896 0.815909
H18 H -0.086112 0.683122 0.655672
H19 H -0.160693 0.978424 1.52112
H20 H -0.117248 1.0048 1.40699
H21 H -0.201312 0.917434 1.11728
H22 H -0.315199 0.956594 1.52494
H23 H -0.293093 0.903413 1.4874
H24 H -0.062128 1.03618 1.28927
H25 H -0.046831 1.03692 1.14338
H26 H -0.21361 0.916202 1.26462
H27 H -0.276498 0.879924 1.62199
H28 H -0.123098 1.21242 0.787472
H29 H -0.076149 1.14433 0.817976
H30 H -0.222672 1.04568 1.05567
H31 H -0.282077 1.22475 0.765012
H32 H -0.291033 1.23212 0.86854
H33 H -0.015693 1.07208 0.8468
H34 H -0.011215 1.00088 0.920472
H35 H -0.224432 1.11782 0.983061
H36 H -0.277499 1.30878 0.844551
H37 H 0.778184 1.06512 0.759755
H38 H 0.716568 1.02463 0.850772
H39 H 0.502543 0.88018 0.76108
H40 H 0.854683 1.0263 0.656668
H41 H 0.755625 1.01964 0.596259
H42 H 0.651315 0.985368 0.955607
H43 H 0.559423 0.925057 1.004
H44 H 0.59272 0.941984 0.712875
H45 H 0.793287 1.08532 0.530717
H46 H -0.135772 1.25208 0.953568
H47 H -0.015093 1.22527 1.01881
H48 H 0.304816 1.22574 0.880147
H49 H -0.127789 1.32526 0.889777
H50 H -0.089536 1.30131 0.802983
H51 H 0.108612 1.19324 1.09518
H52 H 0.265679 1.17297 1.11377
H53 H 0.145937 1.24455 0.861004
H54 H -0.237203 1.30059 0.750364
H55 H -0.119752 0.879995 1.50522
H56 H 0.008835 0.882554 1.45246
H57 H 0.27084 0.999838 1.56955
H58 H -0.120221 0.875765 1.65174
H59 H -0.112262 0.934 1.66011
H60 H 0.142724 0.882951 1.38684
H61 H 0.293209 0.910086 1.3719
H62 H 0.118286 0.973353 1.58214
H63 H -0.266526 0.934351 1.65906
H64 H 0.625247 1.07646 0.633115
H65 H 0.514809 1.08802 0.708983
H66 H 0.550904 1.20255 0.971294
H67 H 0.703712 1.14135 0.585876
H68 H 0.772705 1.14295 0.675442
H69 H 0.391055 1.0955 0.787505
H70 H 0.317174 1.12793 0.899933
H71 H 0.625568 1.16846 0.859582
H72 H 0.872711 1.10042 0.607449
H73 H 0.616012 0.734257 1.33486
H74 H 0.521681 0.7655 1.24405
H75 H 0.634274 0.837757 0.963163
H76 H 0.721207 0.680108 1.28886
H77 H 0.794603 0.722844 1.26734
H78 H 0.412673 0.799997 1.15343
H79 H 0.36675 0.838967 1.02701
H80 H 0.680145 0.799938 1.09192
H81 H 0.863554 0.710321 1.39633
H82 H 0.481571 1.23968 1.49974
H83 H 0.400746 1.18052 1.46496
H84 H 0.525506 1.00939 1.53113
H85 H 0.551092 1.24343 1.63706
H86 H 0.641864 1.21243 1.60959
H87 H 0.30755 1.1199 1.42031
H88 H 0.274492 1.03975 1.40768
H89 H 0.559271 1.09013 1.54095
H90 H 0.710802 1.28109 1.59002
H91 H 0.660215 1.21158 1.44844
H92 H 0.62247 1.17853 1.33231
H93 H 0.375056 1.25429 1.11002
H94 H 0.697506 1.29089 1.44708
H95 H 0.586012 1.30577 1.44817
H96 H 0.585383 1.13785 1.21115
H97 H 0.504173 1.12914 1.07835
H98 H 0.454911 1.26191 1.24483
H99 H 0.611965 1.31089 1.5885
H100 H 0.765835 0.801233 1.34332
H101 H 0.692535 0.8649 1.33838
H102 H 0.406558 0.890816 1.52024
H103 H 0.811644 0.769881 1.47556
H104 H 0.708951 0.743732 1.48034
H105 H 0.617374 0.934683 1.32381
H106 H 0.501761 0.987186 1.35796
H107 H 0.521315 0.837689 1.48322
H108 H 0.774125 0.680309 1.42798

#END