
#######################################################################
#
# CIF containing the lowest energy predicted crystal structures of CC3R.
# Structures are ordered in increasing lattice energy.
#
#######################################################################

data_frm_0001
_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                   30.884400
_cell_length_b                   17.931300
_cell_length_c                   17.773000
_cell_angle_alpha                90
_cell_angle_beta                 54.912300
_cell_angle_gamma                90
_cell_volume                     8053.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.18194 0.816675 0.812018
N2 N 0.173431 1.17796 0.814175
N3 N 0.352148 1.00883 0.833812
N4 N 0.34694 0.99095 1.00245
N5 N -0.093916 0.919303 1.3374
N6 N 0.089659 0.743816 0.970697
N7 N 0.085901 0.734053 1.33892
N8 N 0.155579 0.821643 1.36654
N9 N 0.097325 1.26756 0.975315
N10 N -0.093875 1.08166 1.32129
N11 N 0.075885 1.25684 1.36018
N12 N 0.163201 1.18285 1.35155
C1 C 0.149068 0.763786 0.804082
C2 C 0.183323 0.724293 0.710164
C3 C 0.152523 0.663218 0.698988
C4 C 0.129137 0.606266 0.777759
C5 C 0.171487 0.886121 0.816512
C6 C 0.203249 0.944625 0.822163
C7 C 0.191177 1.0197 0.821551
C8 C 0.221269 1.07669 0.825681
C9 C 0.20944 1.15628 0.82374
C10 C 0.125742 0.706284 0.88336
C11 C 0.094915 0.645126 0.871618
C12 C 0.263451 1.05749 0.830635
C13 C 0.276134 0.982021 0.831276
C14 C 0.321171 0.960903 0.834957
C15 C 0.396297 0.982135 0.834784
C16 C 0.393765 1.01779 0.91662
C17 C 0.313944 1.03885 1.06068
C18 C 0.265907 1.01766 1.15105
C19 C 0.252633 0.94215 1.1764
C20 C 0.443111 0.996408 0.913725
C21 C 0.494826 1.01742 0.821815
C22 C 0.497266 0.982318 0.740598
C23 C 0.448346 1.00349 0.742895
C24 C 0.24591 0.926136 0.827259
C25 C -0.138604 0.961067 1.35234
C26 C -0.189879 0.917708 1.42106
C27 C -0.239587 0.960652 1.44633
C28 C -0.241121 1.03838 1.48412
C29 C -0.060242 0.892597 1.2574
C30 C -0.0143 0.847275 1.23546
C31 C 0.018988 0.816263 1.14776
C32 C 0.062685 0.771974 1.12532
C33 C 0.097791 0.737914 1.03324
C34 C -0.140184 1.03936 1.39077
C35 C -0.19023 1.08205 1.41604
C36 C 0.072653 0.759462 1.19171
C37 C 0.039421 0.790379 1.28057
C38 C 0.048999 0.776661 1.35192
C39 C 0.090488 0.721773 1.41494
C40 C 0.147105 0.74204 1.38483
C41 C 0.194754 0.843226 1.28747
C42 C 0.207402 0.922883 1.26252
C43 C 0.174763 0.97982 1.32429
C44 C 0.154378 0.722351 1.46143
C45 C 0.141943 0.640037 1.49012
C46 C 0.085892 0.619747 1.51949
C47 C 0.078391 0.639084 1.44353
C48 C -0.00376 0.834087 1.30183
C49 C 0.108025 1.27903 0.885075
C50 C 0.09803 1.36173 0.875745
C51 C 0.112539 1.38013 0.779341
C52 C 0.170179 1.35866 0.704884
C53 C 0.058719 1.22542 1.03247
C54 C 0.04357 1.21167 1.12675
C55 C -0.00083 1.16776 1.18683
C56 C -0.016531 1.15429 1.2775
C57 C -0.06368 1.10856 1.34204
C58 C 0.166205 1.2576 0.809959
C59 C 0.180376 1.27636 0.713537
C60 C 0.01289 1.18518 1.30704
C61 C 0.057785 1.22957 1.24728
C62 C 0.088905 1.26311 1.27801
C63 C 0.108322 1.29374 1.38419
C64 C 0.127577 1.23546 1.42333
C65 C 0.15276 1.1133 1.36685
C66 C 0.18735 1.05494 1.30018
C67 C 0.233148 1.07346 1.21303
C68 C 0.157544 1.27414 1.45813
C69 C 0.124062 1.33488 1.52968
C70 C 0.104848 1.39257 1.49112
C71 C 0.074877 1.35461 1.45636
C72 C 0.072879 1.24242 1.15761
H1 H 0.115374 0.791403 0.809404
H2 H 0.198387 0.766198 0.655521
H3 H 0.217978 0.699933 0.703671
H4 H 0.178731 0.63535 0.632288
H5 H 0.120292 0.68872 0.698448
H6 H 0.161526 0.575797 0.773065
H7 H 0.105334 0.564631 0.771331
H8 H 0.137989 0.906537 0.815716
H9 H 0.158546 1.03568 0.817486
H10 H 0.234294 1.19629 0.830185
H11 H 0.159358 0.680309 0.879798
H12 H 0.060145 0.670732 0.879648
H13 H 0.07984 0.604493 0.92772
H14 H 0.287389 1.10029 0.833731
H15 H 0.326574 0.900407 0.838241
H16 H 0.395191 0.920879 0.843389
H17 H 0.393116 1.07897 0.909555
H18 H 0.319816 1.09933 1.04673
H19 H 0.278508 0.899353 1.12738
H20 H 0.442069 0.936089 0.92536
H21 H 0.440693 1.02383 0.971268
H22 H 0.49756 1.07844 0.814039
H23 H 0.528797 0.999483 0.821937
H24 H 0.533289 1.00013 0.675053
H25 H 0.499546 0.921281 0.743768
H26 H 0.448022 1.06386 0.732626
H27 H 0.449356 0.976193 0.686596
H28 H 0.254849 0.867433 0.827588
H29 H -0.135582 0.969344 1.28782
H30 H -0.187998 0.863241 1.39107
H31 H -0.191332 0.906496 1.48326
H32 H -0.275109 0.928738 1.49707
H33 H -0.23993 0.966511 1.38505
H34 H -0.24572 1.03249 1.54995
H35 H -0.27565 1.06991 1.49848
H36 H -0.063942 0.901454 1.19984
H37 H 0.01182 0.8254 1.09521
H38 H 0.131719 0.706239 1.02203
H39 H -0.141485 1.03108 1.45372
H40 H -0.187434 1.09321 1.35255
H41 H -0.190724 1.13654 1.4447
H42 H 0.10606 0.725495 1.1763
H43 H 0.021496 0.805016 1.41826
H44 H 0.062584 0.756906 1.47511
H45 H 0.175086 0.708458 1.32305
H46 H 0.22168 0.803217 1.233
H47 H 0.139673 0.963879 1.39107
H48 H 0.128295 0.75847 1.52096
H49 H 0.195097 0.735837 1.43735
H50 H 0.17084 0.604306 1.43218
H51 H 0.14625 0.629003 1.54634
H52 H 0.078186 0.560097 1.53616
H53 H 0.056714 0.650363 1.58267
H54 H 0.104629 0.604397 1.38249
H55 H 0.037752 0.626866 1.46601
H56 H -0.03013 0.858569 1.36989
H57 H 0.08258 1.24381 0.874381
H58 H 0.056271 1.37462 0.928538
H59 H 0.121453 1.39642 0.890987
H60 H 0.106089 1.43979 0.775084
H61 H 0.086123 1.34956 0.767378
H62 H 0.196841 1.39415 0.711728
H63 H 0.179553 1.36912 0.636076
H64 H 0.034114 1.19695 1.01451
H65 H -0.024175 1.14332 1.16489
H66 H -0.071441 1.09942 1.4102
H67 H 0.1916 1.29106 0.822427
H68 H 0.156854 1.24046 0.699743
H69 H 0.222063 1.26202 0.662187
H70 H 0.001697 1.17565 1.3766
H71 H 0.1243 1.2948 1.22504
H72 H 0.143885 1.31984 1.32376
H73 H 0.092079 1.2077 1.4819
H74 H 0.11714 1.09274 1.43189
H75 H 0.242402 1.1322 1.19534
H76 H 0.194072 1.29863 1.39899
H77 H 0.169661 1.23167 1.48708
H78 H 0.089622 1.30922 1.59172
H79 H 0.147308 1.36217 1.55087
H80 H 0.079157 1.43412 1.54388
H81 H 0.139106 1.42308 1.43429
H82 H 0.038357 1.32895 1.51417
H83 H 0.062857 1.39577 1.42594
H84 H 0.107356 1.2765 1.11003

#END

data_frm_0002
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 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 x,1/2+y,1/2+z
4 -x,1/2+y,1/2-z
_cell_length_a                   16.767700
_cell_length_b                   17.914300
_cell_length_c                   31.149200
_cell_angle_alpha                90
_cell_angle_beta                 68.844400
_cell_angle_gamma                90
_cell_volume                     8726.04
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.677187 0.66962 0.280922
N2 N 1.02338 0.498958 0.154706
N3 N 0.694423 0.308251 0.281748
N4 N 0.679356 0.239694 0.369591
N5 N 1.02584 0.762704 0.414182
N6 N 0.693834 0.763475 0.353974
N7 N 0.681104 0.587673 0.538175
N8 N 0.696151 0.425791 0.544681
N9 N 1.17662 0.485525 0.178367
N10 N 1.17806 0.688889 0.350291
N11 N 1.17951 0.328115 0.365278
N12 N 1.02722 0.239804 0.415365
C1 C 0.659161 0.749252 0.284357
C2 C 0.591394 0.765709 0.262842
C3 C 0.56381 0.848028 0.268168
C4 C 0.53125 0.871714 0.319013
C5 C 0.752062 0.647887 0.255754
C6 C 0.776428 0.568218 0.248891
C7 C 0.858209 0.548636 0.218745
C8 C 0.882807 0.472997 0.211089
C9 C 0.968592 0.451441 0.178818
C10 C 0.626036 0.772877 0.335656
C11 C 0.598393 0.855573 0.340727
C12 C 0.824541 0.417376 0.234095
C13 C 0.741813 0.436233 0.264615
C14 C 0.679051 0.37798 0.288588
C15 C 0.627351 0.255516 0.306026
C16 C 0.661543 0.199882 0.333366
C17 C 0.754506 0.235202 0.370963
C18 C 0.778674 0.271674 0.407072
C19 C 0.720159 0.316696 0.441238
C20 C 0.594558 0.138666 0.355614
C21 C 0.566747 0.097585 0.320016
C22 C 0.533152 0.152742 0.292754
C23 C 0.599531 0.213736 0.270432
C24 C 0.718379 0.511467 0.271884
C25 C 1.10721 0.800604 0.392414
C26 C 1.11416 0.864047 0.424382
C27 C 1.20122 0.903595 0.405651
C28 C 1.2747 0.84755 0.397047
C29 C 0.970324 0.766521 0.39494
C30 C 0.884566 0.73209 0.414897
C31 C 0.825528 0.742543 0.393215
C32 C 0.742886 0.711196 0.411819
C33 C 0.679344 0.722694 0.389625
C34 C 1.18125 0.744012 0.383913
C35 C 1.26839 0.784209 0.365163
C36 C 0.720367 0.66906 0.452258
C37 C 0.779244 0.65799 0.474554
C38 C 0.755883 0.614532 0.517731
C39 C 0.663753 0.54858 0.581521
C40 C 0.629364 0.469301 0.578353
C41 C 0.680555 0.396578 0.51111
C42 C 0.743547 0.350189 0.475513
C43 C 0.826727 0.338813 0.475649
C44 C 0.60252 0.429646 0.625423
C45 C 0.536767 0.475162 0.663856
C46 C 0.570608 0.553972 0.666841
C47 C 0.597332 0.593834 0.620146
C48 C 0.860885 0.689471 0.455735
C49 C 1.17891 0.509477 0.133338
C50 C 1.26602 0.487362 0.096919
C51 C 1.27129 0.505243 0.04771
C52 C 1.19772 0.467943 0.037342
C53 C 1.17285 0.53534 0.208379
C54 C 1.17258 0.517122 0.254737
C55 C 1.17262 0.574974 0.28489
C56 C 1.1732 0.559258 0.329186
C57 C 1.17408 0.619869 0.361263
C58 C 1.10489 0.471655 0.122799
C59 C 1.11082 0.489893 0.073345
C60 C 1.1735 0.484947 0.342866
C61 C 1.17344 0.425939 0.312855
C62 C 1.17457 0.347138 0.326797
C63 C 1.18266 0.249052 0.375163
C64 C 1.10902 0.229986 0.420953
C65 C 0.971794 0.282695 0.44344
C66 C 0.885515 0.294379 0.441996
C67 C 0.860901 0.26095 0.407674
C68 C 1.11598 0.148235 0.43474
C69 C 1.20335 0.131253 0.438124
C70 C 1.27639 0.150282 0.392844
C71 C 1.27009 0.23162 0.378827
C72 C 1.17283 0.44237 0.269093
H1 H 0.717015 0.782797 0.266329
H2 H 0.617319 0.749787 0.226359
H3 H 0.535701 0.729684 0.279472
H4 H 0.514041 0.85681 0.253449
H5 H 0.618388 0.883416 0.248461
H6 H 0.471967 0.841235 0.337892
H7 H 0.515077 0.931405 0.322308
H8 H 0.803093 0.687848 0.237259
H9 H 0.904335 0.591221 0.200444
H10 H 0.982236 0.390997 0.176416
H11 H 0.569758 0.737743 0.353944
H12 H 0.655331 0.890353 0.324384
H13 H 0.573643 0.870118 0.377479
H14 H 0.841727 0.358579 0.228793
H15 H 0.617217 0.398779 0.312849
H16 H 0.570912 0.283707 0.331016
H17 H 0.719552 0.173562 0.308587
H18 H 0.805774 0.203011 0.345162
H19 H 0.656415 0.32458 0.44029
H20 H 0.538874 0.164758 0.381809
H21 H 0.621412 0.099316 0.37382
H22 H 0.621403 0.066676 0.296058
H23 H 0.517585 0.055995 0.337497
H24 H 0.516784 0.123314 0.266121
H25 H 0.473798 0.178548 0.3161
H26 H 0.656542 0.188964 0.244443
H27 H 0.574133 0.254503 0.252322
H28 H 0.654927 0.527598 0.29523
H29 H 1.11334 0.824581 0.35866
H30 H 1.06197 0.903891 0.428941
H31 H 1.10383 0.840389 0.458512
H32 H 1.2042 0.946902 0.42999
H33 H 1.20823 0.932166 0.373209
H34 H 1.27227 0.824056 0.430117
H35 H 1.33681 0.875789 0.381868
H36 H 0.983254 0.796679 0.362218
H37 H 0.841925 0.775203 0.361714
H38 H 0.617581 0.693833 0.406219
H39 H 1.17351 0.718284 0.417461
H40 H 1.2774 0.806534 0.330854
H41 H 1.31932 0.742946 0.360393
H42 H 0.657055 0.64426 0.467381
H43 H 0.807333 0.607623 0.531685
H44 H 0.722053 0.541961 0.589939
H45 H 0.572477 0.475831 0.568624
H46 H 0.618526 0.404233 0.506856
H47 H 0.843937 0.3653 0.502569
H48 H 0.660005 0.420123 0.633802
H49 H 0.576801 0.374404 0.622329
H50 H 0.476919 0.479465 0.657073
H51 H 0.521247 0.44587 0.696879
H52 H 0.521806 0.587113 0.693096
H53 H 0.625844 0.55002 0.677883
H54 H 0.54106 0.603163 0.610581
H55 H 0.624185 0.649115 0.622035
H56 H 0.90758 0.681928 0.472252
H57 H 1.1704 0.570529 0.131763
H58 H 1.31684 0.516298 0.104789
H59 H 1.27586 0.42727 0.100254
H60 H 1.33337 0.486908 0.022914
H61 H 1.26809 0.566058 0.043596
H62 H 1.20541 0.406889 0.0373
H63 H 1.19993 0.483522 0.002799
H64 H 1.17001 0.59542 0.201175
H65 H 1.17241 0.63315 0.274754
H66 H 1.17159 0.601549 0.395543
H67 H 1.11175 0.410666 0.125826
H68 H 1.09991 0.550007 0.071103
H69 H 1.05868 0.461055 0.066671
H70 H 1.1739 0.4712 0.376847
H71 H 1.17154 0.305268 0.301379
H72 H 1.17438 0.213515 0.348039
H73 H 1.11571 0.267208 0.44775
H74 H 0.98522 0.313175 0.470906
H75 H 0.907393 0.226475 0.381754
H76 H 1.10525 0.111436 0.409139
H77 H 1.06413 0.136976 0.467695
H78 H 1.21092 0.164069 0.466271
H79 H 1.20631 0.072152 0.446898
H80 H 1.33873 0.140852 0.396117
H81 H 1.27341 0.112626 0.365556
H82 H 1.27975 0.26969 0.404181
H83 H 1.32067 0.24416 0.345628
H84 H 1.1728 0.397908 0.245216

#END

data_frm_0003
_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                   13.099100
_cell_length_b                   22.714600
_cell_length_c                   15.926800
_cell_angle_alpha                90
_cell_angle_beta                 116.938000
_cell_angle_gamma                90
_cell_volume                     4224.69
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.084886 0.210444 0.222308
N2 N 0.003184 0.064118 -0.152434
N3 N -0.419216 0.202962 -0.135331
N4 N -0.598069 0.14578 -0.102505
N5 N 0.132321 -0.145587 0.393761
N6 N 0.150488 0.139662 0.392265
N7 N -0.267185 0.006717 0.425954
N8 N -0.49783 -0.006705 0.27111
N9 N -0.019677 -0.064095 -0.169167
N10 N 0.105876 -0.203351 0.220888
N11 N -0.412317 -0.210646 -0.117421
N12 N -0.599825 -0.139518 -0.119203
C1 C 0.190972 0.219448 0.307893
C2 C 0.226011 0.284676 0.313386
C3 C 0.332979 0.299 0.405556
C4 C 0.315305 0.282017 0.491484
C5 C 0.086459 0.176881 0.158557
C6 C -0.015759 0.166027 0.067913
C7 C -0.005766 0.131417 -0.000623
C8 C -0.101601 0.120952 -0.088203
C9 C -0.09191 0.085171 -0.161805
C10 C 0.172719 0.202515 0.394364
C11 C 0.280448 0.217076 0.486638
C12 C -0.207439 0.145487 -0.106099
C13 C -0.218886 0.180504 -0.037711
C14 C -0.32983 0.207532 -0.056229
C15 C -0.523206 0.232757 -0.147273
C16 C -0.622321 0.187612 -0.1783
C17 C -0.596891 0.09091 -0.119981
C18 C -0.576483 0.044645 -0.04882
C19 C -0.551906 0.059059 0.044632
C20 C -0.736272 0.219077 -0.200835
C21 C -0.764042 0.267603 -0.275245
C22 C -0.665596 0.312267 -0.244703
C23 C -0.551941 0.281303 -0.222362
C24 C -0.123134 0.190436 0.048852
C25 C 0.214915 -0.187375 0.391109
C26 C 0.274878 -0.21844 0.48754
C27 C 0.357616 -0.26672 0.488771
C28 C 0.295742 -0.311773 0.409901
C29 C 0.148987 -0.090737 0.386981
C30 C 0.072437 -0.04442 0.391877
C31 C 0.100245 0.01476 0.389595
C32 C 0.029593 0.059856 0.395422
C33 C 0.058811 0.122654 0.394473
C34 C 0.152229 -0.232891 0.311703
C35 C 0.235923 -0.281231 0.313543
C36 C -0.069344 0.044849 0.403171
C37 C -0.098614 -0.014692 0.40556
C38 C -0.20202 -0.03122 0.415203
C39 C -0.363947 -0.014307 0.438893
C40 C -0.475888 0.014036 0.364138
C41 C -0.509432 0.031301 0.208234
C42 C -0.53406 0.014846 0.110979
C43 C -0.540427 -0.044712 0.083808
C44 C -0.57798 -0.0031 0.382516
C45 C -0.557518 0.013126 0.482579
C46 C -0.446141 -0.014685 0.556796
C47 C -0.344108 0.002246 0.539053
C48 C -0.027694 -0.058897 0.39982
C49 C 0.055739 -0.030715 -0.195952
C50 C 0.068606 -0.064191 -0.274922
C51 C 0.139742 -0.029566 -0.312873
C52 C 0.08864 0.03187 -0.346756
C53 C 0.021797 -0.085739 -0.086219
C54 C -0.046581 -0.121694 -0.052738
C55 C 0.006425 -0.146309 0.037529
C56 C -0.056442 -0.181294 0.071025
C57 C -0.00126 -0.208054 0.165974
C58 C 0.003992 0.0312 -0.230432
C59 C 0.075923 0.065529 -0.26844
C60 C -0.17298 -0.191123 0.013082
C61 C -0.227748 -0.166604 -0.078137
C62 C -0.350709 -0.177152 -0.140394
C63 C -0.531655 -0.219461 -0.184801
C64 C -0.609217 -0.202384 -0.138532
C65 C -0.572266 -0.122504 -0.035183
C66 C -0.56462 -0.059719 -0.008543
C67 C -0.582476 -0.014594 -0.074661
C68 C -0.735483 -0.216954 -0.204958
C69 C -0.752219 -0.281968 -0.234867
C70 C -0.675238 -0.299025 -0.280503
C71 C -0.549263 -0.284743 -0.214843
C72 C -0.16437 -0.132017 -0.11036
H1 H 0.261268 0.191636 0.309683
H2 H 0.240476 0.294992 0.252293
H3 H 0.153762 0.312062 0.307207
H4 H 0.353087 0.346096 0.407554
H5 H 0.407035 0.274819 0.407929
H6 H 0.248326 0.310133 0.49394
H7 H 0.393831 0.290097 0.55695
H8 H 0.165384 0.154238 0.167443
H9 H 0.076079 0.112089 0.01202
H10 H -0.172649 0.078194 -0.226525
H11 H 0.100108 0.229001 0.39101
H12 H 0.350821 0.18858 0.491674
H13 H 0.263916 0.2057 0.546456
H14 H -0.282756 0.13823 -0.173098
H15 H -0.330347 0.23247 0.003083
H16 H -0.513457 0.253136 -0.080925
H17 H -0.629458 0.165917 -0.24288
H18 H -0.612087 0.074926 -0.190145
H19 H -0.547426 0.105365 0.063711
H20 H -0.730482 0.238005 -0.135373
H21 H -0.805031 0.186126 -0.224563
H22 H -0.778755 0.24774 -0.342792
H23 H -0.844075 0.289751 -0.287237
H24 H -0.684018 0.345382 -0.299977
H25 H -0.658009 0.336071 -0.181964
H26 H -0.555934 0.261241 -0.286555
H27 H -0.481151 0.313109 -0.197414
H28 H -0.129536 0.217328 0.102875
H29 H 0.280369 -0.165608 0.376102
H30 H 0.3203 -0.185225 0.541884
H31 H 0.209018 -0.237502 0.504097
H32 H 0.396011 -0.288654 0.557741
H33 H 0.428378 -0.246693 0.479564
H34 H 0.232024 -0.335658 0.423903
H35 H 0.356472 -0.344793 0.408793
H36 H 0.222943 -0.074752 0.377861
H37 H 0.17694 0.027268 0.383621
H38 H -0.004069 0.154331 0.396466
H39 H 0.084322 -0.25332 0.325073
H40 H 0.299926 -0.261066 0.295725
H41 H 0.188533 -0.313342 0.257818
H42 H -0.125367 0.078728 0.407831
H43 H -0.218607 -0.078955 0.413876
H44 H -0.374225 -0.062611 0.430413
H45 H -0.464364 0.062351 0.370828
H46 H -0.50201 0.078991 0.223086
H47 H -0.526287 -0.078603 0.136317
H48 H -0.592365 -0.050747 0.371269
H49 H -0.655361 0.018596 0.329767
H50 H -0.552175 0.06128 0.49091
H51 H -0.630828 -0.00126 0.493369
H52 H -0.429757 -0.00084 0.627907
H53 H -0.455475 -0.062892 0.554417
H54 H -0.328762 0.049954 0.54855
H55 H -0.265435 -0.019326 0.590295
H56 H -0.048076 -0.105232 0.401629
H57 H 0.141573 -0.024319 -0.136008
H58 H 0.107714 -0.107242 -0.24763
H59 H -0.017355 -0.072943 -0.332208
H60 H 0.144254 -0.054292 -0.370408
H61 H 0.22822 -0.024971 -0.257036
H62 H 0.00417 0.027327 -0.408303
H63 H 0.142604 0.05719 -0.37012
H64 H 0.112144 -0.078961 -0.034585
H65 H 0.097138 -0.139074 0.083528
H66 H -0.058861 -0.23293 0.18643
H67 H -0.083306 0.024822 -0.288355
H68 H 0.160786 0.074187 -0.209696
H69 H 0.035713 0.108589 -0.294054
H70 H -0.223583 -0.217903 0.037139
H71 H -0.386094 -0.154363 -0.209115
H72 H -0.557227 -0.191677 -0.248163
H73 H -0.581178 -0.228801 -0.073563
H74 H -0.553475 -0.154184 0.022607
H75 H -0.6013 -0.027019 -0.146281
H76 H -0.764516 -0.188581 -0.267418
H77 H -0.787728 -0.205513 -0.169475
H78 H -0.731462 -0.310016 -0.172902
H79 H -0.842619 -0.290075 -0.283825
H80 H -0.684204 -0.346136 -0.298225
H81 H -0.703002 -0.274862 -0.347166
H82 H -0.518353 -0.312171 -0.151222
H83 H -0.495143 -0.295095 -0.249114
H84 H -0.204459 -0.112554 -0.180497

#END

data_frm_0004
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 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,1/2+z
4 1/2-x,1/2+y,1/2-z
_cell_length_a                   16.498000
_cell_length_b                   17.869500
_cell_length_c                   32.129300
_cell_angle_alpha                90
_cell_angle_beta                 69.876900
_cell_angle_gamma                90
_cell_volume                     8893.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.330581 0.924446 1.00285
N2 N 0.059792 0.748946 0.931796
N3 N 0.470349 0.729326 0.822072
N4 N 0.557849 0.813873 0.741042
N5 N 0.083273 1.27256 0.913274
N6 N 0.316163 1.08753 1.00453
N7 N 0.498189 1.25259 0.815661
N8 N 0.558192 1.17622 0.72994
N9 N -0.044346 0.821076 0.885605
N10 N -0.040758 1.1839 0.8874
N11 N 0.118841 1.00493 0.701561
N12 N 0.304297 0.983194 0.655709
C1 C 0.313054 0.968486 1.04307
C2 C 0.348809 0.926436 1.07494
C3 C 0.338784 0.971883 1.11702
C4 C 0.381617 1.04911 1.10528
C5 C 0.266718 0.898053 0.993717
C6 C 0.277379 0.850919 0.954361
C7 C 0.204449 0.820519 0.947946
C8 C 0.212814 0.774558 0.910975
C9 C 0.136401 0.741166 0.904121
C10 C 0.356609 1.04615 1.03114
C11 C 0.346326 1.09142 1.07356
C12 C 0.295066 0.759626 0.880532
C13 C 0.369242 0.789856 0.886554
C14 C 0.456701 0.773552 0.855024
C15 C 0.559062 0.715239 0.793826
C16 C 0.569796 0.733957 0.74514
C17 C 0.500495 0.835607 0.725232
C18 C 0.484836 0.915404 0.718471
C19 C 0.530545 0.972658 0.731135
C20 C 0.660962 0.71223 0.71387
C21 C 0.681747 0.62954 0.718686
C22 C 0.670784 0.610854 0.767
C23 C 0.580148 0.632162 0.798301
C24 C 0.35992 0.835396 0.923333
C25 C -0.009249 1.28623 0.930378
C26 C -0.024772 1.36995 0.942153
C27 C -0.120928 1.39063 0.957356
C28 C -0.160396 1.36868 0.922209
C29 C 0.115816 1.23039 0.935556
C30 C 0.209397 1.21472 0.921946
C31 C 0.240639 1.17167 0.949478
C32 C 0.329737 1.15669 0.93761
C33 C 0.363862 1.11214 0.966715
C34 C -0.048874 1.26429 0.894798
C35 C -0.145386 1.28532 0.910323
C36 C 0.38694 1.18512 0.897773
C37 C 0.356422 1.22866 0.869617
C38 C 0.416307 1.26007 0.827722
C39 C 0.551507 1.28843 0.77479
C40 C 0.610877 1.22948 0.743539
C41 C 0.565254 1.10669 0.737363
C42 C 0.515802 1.0479 0.72409
C43 C 0.454297 1.06638 0.704235
C44 C 0.673994 1.26761 0.701899
C45 C 0.727517 1.3292 0.713599
C46 C 0.668688 1.38748 0.744807
C47 C 0.605775 1.34995 0.786369
C48 C 0.267953 1.24312 0.881839
C49 C -0.080133 0.769875 0.922581
C50 C -0.159545 0.730576 0.917568
C51 C -0.197353 0.670826 0.953433
C52 C -0.128317 0.613239 0.953577
C53 C -0.046574 0.89121 0.89363
C54 C -0.014132 0.948113 0.858373
C55 C -0.022725 1.02406 0.869612
C56 C 0.006888 1.07963 0.836609
C57 C -0.002526 1.16014 0.84797
C58 C -0.010584 0.711629 0.922634
C59 C -0.049192 0.651908 0.9587
C60 C 0.045351 1.05811 0.792305
C61 C 0.054534 0.981746 0.780417
C62 C 0.094393 0.958333 0.733624
C63 C 0.155049 0.976117 0.65659
C64 C 0.246126 1.01003 0.633761
C65 C 0.345239 1.03136 0.670258
C66 C 0.4084 1.01026 0.69153
C67 C 0.424054 0.934615 0.698845
C68 C 0.282479 0.986494 0.584605
C69 C 0.221727 1.00778 0.559438
C70 C 0.131411 0.974395 0.582068
C71 C 0.094575 0.99757 0.631036
C72 C 0.02492 0.927305 0.813478
H1 H 0.243135 0.978201 1.0599
H2 H 0.315576 0.872398 1.08344
H3 H 0.417326 0.913971 1.05729
H4 H 0.367012 0.940736 1.13818
H5 H 0.2698 0.979226 1.13628
H6 H 0.451839 1.04193 1.0897
H7 H 0.370983 1.08237 1.13547
H8 H 0.199276 0.908631 1.01515
H9 H 0.139919 0.831392 0.971388
H10 H 0.149849 0.708037 0.873478
H11 H 0.4261 1.03642 1.01309
H12 H 0.27751 1.104 1.09021
H13 H 0.379371 1.14545 1.06402
H14 H 0.303447 0.724258 0.851751
H15 H 0.510065 0.801982 0.861992
H16 H 0.60539 0.750446 0.803083
H17 H 0.521524 0.700547 0.736415
H18 H 0.459567 0.795466 0.715358
H19 H 0.577599 0.956826 0.746408
H20 H 0.708205 0.748228 0.72128
H21 H 0.665821 0.724611 0.679615
H22 H 0.63854 0.593768 0.707826
H23 H 0.747852 0.617109 0.696731
H24 H 0.682234 0.551006 0.770494
H25 H 0.71958 0.641489 0.77651
H26 H 0.531397 0.597586 0.791193
H27 H 0.573596 0.621134 0.832941
H28 H 0.416082 0.859425 0.928812
H29 H -0.042142 1.25251 0.960288
H30 H 0.002431 1.38332 0.968016
H31 H 0.011549 1.40316 0.912884
H32 H -0.128779 1.45093 0.964257
H33 H -0.155769 1.36164 0.988625
H34 H -0.131016 1.40276 0.892287
H35 H -0.229965 1.38081 0.93409
H36 H 0.075406 1.20361 0.96677
H37 H 0.19707 1.1491 0.980618
H38 H 0.434149 1.10181 0.953651
H39 H -0.014064 1.29624 0.864409
H40 H -0.180173 1.25073 0.939259
H41 H -0.171073 1.27048 0.884086
H42 H 0.45599 1.17446 0.88781
H43 H 0.385525 1.29165 0.807615
H44 H 0.512229 1.31421 0.756799
H45 H 0.648369 1.20219 0.761989
H46 H 0.609288 1.08643 0.754124
H47 H 0.443559 1.12522 0.698986
H48 H 0.636561 1.29145 0.682658
H49 H 0.716284 1.22473 0.680926
H50 H 0.769881 1.30405 0.729784
H51 H 0.76977 1.35611 0.683092
H52 H 0.7075 1.42952 0.754469
H53 H 0.632114 1.41762 0.727164
H54 H 0.6417 1.32465 0.805984
H55 H 0.561935 1.39146 0.807848
H56 H 0.242597 1.27665 0.860785
H57 H -0.100027 0.799125 0.95489
H58 H -0.208218 0.773144 0.918632
H59 H -0.140201 0.704818 0.8845
H60 H -0.252248 0.643065 0.947945
H61 H -0.222732 0.697814 0.986163
H62 H -0.108589 0.581422 0.922316
H63 H -0.154926 0.572552 0.980477
H64 H -0.073564 0.913423 0.927695
H65 H -0.052571 1.04174 0.903969
H66 H 0.025345 1.19886 0.819908
H67 H 0.011372 0.684052 0.889802
H68 H -0.067128 0.678959 0.991334
H69 H 0.00112 0.610735 0.95724
H70 H 0.068834 1.0998 0.76617
H71 H 0.101102 0.89728 0.728037
H72 H 0.162369 0.91457 0.655989
H73 H 0.239179 1.07157 0.635651
H74 H 0.336119 1.09212 0.667306
H75 H 0.387833 0.89161 0.688729
H76 H 0.293109 0.925698 0.582934
H77 H 0.34607 1.01259 0.569191
H78 H 0.216654 1.06907 0.558247
H79 H 0.249032 0.988398 0.524941
H80 H 0.087378 0.992342 0.564939
H81 H 0.13531 0.912995 0.579611
H82 H 0.084136 1.05837 0.633655
H83 H 0.03133 0.97144 0.647436
H84 H 0.031171 0.867942 0.805238

#END

data_frm_0005
_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                   21.924100
_cell_length_b                   22.402200
_cell_length_c                   17.777600
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8731.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.233175 0.603702 0.387298
N2 N 0.393496 0.793558 0.578733
N3 N 0.098251 0.804618 0.590008
N4 N 0.024824 0.891638 0.507208
N5 N 0.38461 0.828854 0.053373
N6 N 0.246361 0.611747 0.224008
N7 N 0.089062 0.821211 0.06401
N8 N 0.029564 0.919222 0.14415
N9 N 0.453944 0.89792 0.513437
N10 N 0.459298 0.906075 0.148902
N11 N 0.310502 1.10776 0.334958
N12 N 0.177673 1.10707 0.352744
C1 C 0.254237 0.554276 0.341056
C2 C 0.23655 0.495174 0.379745
C3 C 0.253074 0.440515 0.331665
C4 C 0.223812 0.444686 0.25328
C5 C 0.272916 0.638165 0.416881
C6 C 0.256515 0.688672 0.466449
C7 C 0.302753 0.722326 0.500216
C8 C 0.288402 0.770305 0.548522
C9 C 0.336787 0.805699 0.585463
C10 C 0.224463 0.558483 0.262195
C11 C 0.24123 0.503437 0.214287
C12 C 0.227224 0.78416 0.562393
C13 C 0.180084 0.750624 0.528776
C14 C 0.115201 0.764147 0.543904
C15 C 0.033293 0.813122 0.602637
C16 C 0.01618 0.87902 0.586721
C17 C 0.05981 0.934874 0.488673
C18 C 0.070334 0.952577 0.409612
C19 C 0.043977 0.9205 0.349512
C20 C -0.051194 0.890687 0.607121
C21 C -0.065587 0.873846 0.689014
C22 C -0.048408 0.808565 0.704941
C23 C 0.018625 0.796637 0.684933
C24 C 0.195014 0.703237 0.480935
C25 C 0.449702 0.837487 0.042057
C26 C 0.464174 0.828981 -0.042197
C27 C 0.5314 0.8418 -0.060278
C28 C 0.549556 0.904748 -0.034348
C29 C 0.366994 0.784469 0.092948
C30 C 0.301902 0.77045 0.105994
C31 C 0.286251 0.719052 0.146158
C32 C 0.224515 0.704165 0.158572
C33 C 0.207265 0.649469 0.200011
C34 C 0.467864 0.901091 0.068017
C35 C 0.535416 0.913583 0.049572
C36 C 0.178766 0.741543 0.130499
C37 C 0.193817 0.793605 0.089861
C38 C 0.145926 0.833058 0.058842
C39 C 0.045816 0.86166 0.028729
C40 C -0.001292 0.883224 0.087733
C41 C 0.025066 0.903924 0.213189
C42 C 0.053737 0.938126 0.275011
C43 C 0.090539 0.988449 0.260168
C44 C -0.051138 0.921415 0.049818
C45 C -0.082782 0.888092 -0.014862
C46 C -0.036045 0.866379 -0.07321
C47 C 0.013648 0.828251 -0.035911
C48 C 0.255209 0.807746 0.077931
C49 C 0.484456 0.856346 0.563736
C50 C 0.535097 0.889985 0.606582
C51 C 0.566532 0.85041 0.665614
C52 C 0.519761 0.824114 0.720757
C53 C 0.458556 0.889633 0.442573
C54 C 0.430735 0.930135 0.386563
C55 C 0.440345 0.919714 0.30989
C56 C 0.41485 0.957967 0.255181
C57 C 0.425122 0.947817 0.173939
C58 C 0.437314 0.829971 0.619525
C59 C 0.469325 0.790401 0.678548
C60 C 0.379529 1.00659 0.278287
C61 C 0.369381 1.01772 0.355414
C62 C 0.332568 1.06933 0.380539
C63 C 0.276388 1.15788 0.365533
C64 C 0.211998 1.15946 0.329526
C65 C 0.15469 1.07369 0.301819
C66 C 0.117042 1.0207 0.31913
C67 C 0.106721 1.00235 0.393992
C68 C 0.17699 1.21565 0.355063
C69 C 0.21222 1.27332 0.337724
C70 C 0.276087 1.27178 0.373197
C71 C 0.311355 1.21602 0.348044
C72 C 0.394907 0.979425 0.408971
H1 H 0.304249 0.555223 0.332861
H2 H 0.259236 0.492981 0.434705
H3 H 0.187237 0.495768 0.390809
H4 H 0.238297 0.399585 0.36042
H5 H 0.302947 0.437624 0.325656
H6 H 0.173919 0.441939 0.258828
H7 H 0.237957 0.406731 0.218245
H8 H 0.322297 0.631759 0.407404
H9 H 0.350635 0.712066 0.490189
H10 H 0.320691 0.843347 0.620263
H11 H 0.174478 0.559409 0.270513
H12 H 0.290536 0.504361 0.203195
H13 H 0.218445 0.50717 0.15941
H14 H 0.214829 0.820864 0.599517
H15 H 0.081983 0.736491 0.512842
H16 H 0.005345 0.78493 0.564881
H17 H 0.045555 0.907191 0.622703
H18 H 0.083952 0.961902 0.531206
H19 H 0.015812 0.881825 0.362561
H20 H -0.080126 0.864812 0.56866
H21 H -0.061468 0.937966 0.596812
H22 H -0.040058 0.903213 0.727334
H23 H -0.114222 0.881408 0.70043
H24 H -0.056447 0.797627 0.764345
H25 H -0.078023 0.778987 0.671662
H26 H 0.048636 0.822667 0.722004
H27 H 0.030122 0.74946 0.693912
H28 H 0.159537 0.67659 0.454283
H29 H 0.477157 0.805477 0.075159
H30 H 0.45198 0.783224 -0.058412
H31 H 0.434587 0.858843 -0.074962
H32 H 0.539294 0.836747 -0.120982
H33 H 0.560531 0.808718 -0.031948
H34 H 0.52444 0.938002 -0.067679
H35 H 0.598331 0.91267 -0.044656
H36 H 0.399835 0.753491 0.119287
H37 H 0.321251 0.689425 0.168394
H38 H 0.157798 0.643022 0.208554
H39 H 0.439012 0.93303 0.036638
H40 H 0.563883 0.883609 0.083688
H41 H 0.546491 0.959299 0.067229
H42 H 0.130779 0.731134 0.13922
H43 H 0.162626 0.873385 0.029676
H44 H 0.068465 0.901779 0.005583
H45 H -0.022703 0.843023 0.112434
H46 H -0.000878 0.864062 0.230701
H47 H 0.097705 1.00159 0.201856
H48 H -0.030007 0.962597 0.028629
H49 H -0.084436 0.934913 0.092663
H50 H -0.107837 0.849473 0.007658
H51 H -0.116684 0.91743 -0.041445
H52 H -0.058791 0.840464 -0.117577
H53 H -0.015024 0.905209 -0.10087
H54 H -0.006418 0.787018 -0.013218
H55 H 0.04806 0.814529 -0.077351
H56 H 0.268154 0.84759 0.046661
H57 H 0.5051 0.818472 0.532958
H58 H 0.568364 0.906934 0.56565
H59 H 0.514725 0.929236 0.633931
H60 H 0.6011 0.876516 0.695969
H61 H 0.590855 0.813778 0.637283
H62 H 0.49941 0.860485 0.754046
H63 H 0.542275 0.793944 0.760819
H64 H 0.484112 0.851519 0.419005
H65 H 0.467757 0.882035 0.290966
H66 H 0.401499 0.979118 0.135884
H67 H 0.415239 0.86793 0.648577
H68 H 0.488693 0.751303 0.649876
H69 H 0.43492 0.773484 0.718045
H70 H 0.35927 1.03681 0.237299
H71 H 0.325706 1.07288 0.44195
H72 H 0.270177 1.15414 0.427088
H73 H 0.218233 1.16125 0.267879
H74 H 0.161311 1.08307 0.241372
H75 H 0.127639 1.02795 0.439244
H76 H 0.168384 1.21228 0.415797
H77 H 0.132195 1.21608 0.327442
H78 H 0.21656 1.2788 0.276463
H79 H 0.186415 1.31203 0.358457
H80 H 0.3019 1.31209 0.358027
H81 H 0.271735 1.27186 0.434859
H82 H 0.32004 1.21796 0.287228
H83 H 0.356136 1.21406 0.375613
H84 H 0.387826 0.986962 0.468894

#END

data_frm_0006
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 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 x,1/2+y,1/2+z
4 -x,1/2+y,1/2-z
_cell_length_a                   16.831200
_cell_length_b                   17.892200
_cell_length_c                   30.684700
_cell_angle_alpha                90
_cell_angle_beta                 82.666800
_cell_angle_gamma                90
_cell_volume                     9165.03
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.705172 0.431229 0.032741
N2 N 1.01956 0.245907 0.071598
N3 N 0.696104 0.235146 0.210877
N4 N 0.673463 0.319711 0.293136
N5 N 1.02837 0.768717 0.090832
N6 N 0.723781 0.593638 0.029857
N7 N 0.691532 0.758103 0.219483
N8 N 0.693976 0.681072 0.303354
N9 N 1.15943 0.313444 0.103774
N10 N 1.16707 0.675782 0.102543
N11 N 1.14279 0.496273 0.287195
N12 N 0.993447 0.478671 0.346715
C1 C 0.693837 0.475867 -0.005584
C2 C 0.63321 0.435907 -0.031239
C3 C 0.613117 0.482237 -0.07055
C4 C 0.582318 0.560237 -0.055743
C5 C 0.774122 0.402721 0.03496
C6 C 0.791487 0.354795 0.071844
C7 C 0.867195 0.322106 0.070718
C8 C 0.885077 0.275361 0.105221
C9 C 0.964464 0.239566 0.104154
C10 C 0.662492 0.554332 0.009466
C11 C 0.642392 0.60049 -0.030189
C12 C 0.826257 0.261984 0.140831
C13 C 0.749602 0.294531 0.142444
C14 C 0.686393 0.279886 0.179546
C15 C 0.629279 0.222864 0.245106
C16 C 0.655848 0.240403 0.29053
C17 C 0.742657 0.339222 0.302069
C18 C 0.765923 0.418212 0.306745
C19 C 0.713319 0.477096 0.29959
C20 C 0.588597 0.220469 0.327739
C21 C 0.561621 0.138684 0.325325
C22 C 0.535561 0.121155 0.280223
C23 C 0.602239 0.140694 0.243025
C24 C 0.732784 0.34081 0.108021
C25 C 1.10731 0.78014 0.066393
C26 C 1.11668 0.863614 0.054194
C27 C 1.20085 0.88187 0.031143
C28 C 1.2654 0.857737 0.059413
C29 C 0.978097 0.728249 0.073622
C30 C 0.895436 0.714964 0.094967
C31 C 0.842473 0.673739 0.072849
C32 C 0.762957 0.661062 0.092177
C33 C 0.705933 0.618485 0.068899
C34 C 1.17231 0.755998 0.095045
C35 C 1.25662 0.774608 0.071661
C36 C 0.737384 0.689937 0.133978
C37 C 0.790113 0.73166 0.156734
C38 C 0.76353 0.763524 0.20066
C39 C 0.670811 0.794233 0.261843
C40 C 0.633634 0.736203 0.296004
C41 C 0.679034 0.612101 0.297258
C42 C 0.735745 0.55156 0.304613
C43 C 0.811953 0.567587 0.316841
C44 C 0.60391 0.77488 0.340011
C45 C 0.544463 0.838287 0.33447
C46 C 0.581107 0.895657 0.300401
C47 C 0.610706 0.857588 0.256495
C48 C 0.868721 0.743839 0.137133
C49 C 1.16523 0.262393 0.066626
C50 C 1.24598 0.220672 0.063597
C51 C 1.25432 0.160987 0.02728
C52 C 1.18412 0.105547 0.03374
C53 C 1.15803 0.383629 0.096257
C54 C 1.15443 0.440331 0.131507
C55 C 1.1571 0.516225 0.120461
C56 C 1.15455 0.571578 0.153384
C57 C 1.1581 0.65201 0.142143
C58 C 1.09457 0.206305 0.073218
C59 C 1.10355 0.146629 0.036638
C60 C 1.14908 0.54991 0.197454
C61 C 1.14629 0.473591 0.209149
C62 C 1.14127 0.449992 0.255619
C63 C 1.13979 0.467226 0.331651
C64 C 1.06823 0.503074 0.361178
C65 C 0.943823 0.5284 0.337384
C66 C 0.864823 0.509837 0.324026
C67 C 0.841282 0.435008 0.318841
C68 C 1.06841 0.47918 0.409466
C69 C 1.14795 0.497878 0.4266
C70 C 1.21894 0.462577 0.397336
C71 C 1.21937 0.486087 0.349169
C72 C 1.14884 0.419373 0.176175
H1 H 0.750526 0.484005 -0.027625
H2 H 0.657751 0.38124 -0.042173
H3 H 0.578412 0.424965 -0.008603
H4 H 0.568319 0.45262 -0.087153
H5 H 0.666983 0.488112 -0.094703
H6 H 0.524483 0.554667 -0.034826
H7 H 0.571335 0.594032 -0.084265
H8 H 0.824963 0.411933 0.008977
H9 H 0.91367 0.331767 0.043179
H10 H 0.973032 0.205982 0.133366
H11 H 0.607134 0.546125 0.032558
H12 H 0.698237 0.611504 -0.051946
H13 H 0.618825 0.655108 -0.018315
H14 H 0.838343 0.22606 0.167864
H15 H 0.629497 0.310046 0.178287
H16 H 0.577846 0.259657 0.241107
H17 H 0.708854 0.205362 0.29386
H18 H 0.789054 0.297656 0.307147
H19 H 0.65489 0.463143 0.29015
H20 H 0.537667 0.258024 0.325511
H21 H 0.609924 0.231941 0.359433
H22 H 0.611161 0.101374 0.331087
H23 H 0.512437 0.12758 0.351662
H24 H 0.519573 0.061869 0.278125
H25 H 0.481346 0.15347 0.276229
H26 H 0.654473 0.104527 0.244837
H27 H 0.58235 0.130539 0.210814
H28 H 0.674102 0.366616 0.108405
H29 H 1.11616 0.746406 0.035967
H30 H 1.07091 0.878537 0.03321
H31 H 1.10393 0.896949 0.084349
H32 H 1.20551 0.942035 0.02411
H33 H 1.21078 0.852844 -0.000702
H34 H 1.26003 0.891726 0.089501
H35 H 1.32553 0.868152 0.041923
H36 H 0.993642 0.701272 0.041294
H37 H 0.861335 0.650856 0.040285
H38 H 0.646015 0.609843 0.08753
H39 H 1.16185 0.788021 0.126081
H40 H 1.26804 0.739925 0.041953
H41 H 1.30111 0.758257 0.093121
H42 H 0.676371 0.681027 0.149665
H43 H 0.810062 0.793526 0.216056
H44 H 0.723942 0.818252 0.274493
H45 H 0.581862 0.710625 0.282767
H46 H 0.622327 0.593682 0.286179
H47 H 0.828507 0.625853 0.320601
H48 H 0.656097 0.796995 0.353979
H49 H 0.576428 0.732701 0.363163
H50 H 0.489661 0.814927 0.323755
H51 H 0.526578 0.865483 0.366333
H52 H 0.537024 0.939068 0.29531
H53 H 0.631459 0.924129 0.313
H54 H 0.559693 0.833984 0.242032
H55 H 0.639292 0.89838 0.232725
H56 H 0.910688 0.775925 0.153919
H57 H 1.16164 0.291968 0.035276
H58 H 1.29468 0.261758 0.057991
H59 H 1.25079 0.194542 0.095593
H60 H 1.31164 0.131484 0.027029
H61 H 1.25576 0.188155 -0.004986
H62 H 1.187 0.073438 0.06412
H63 H 1.18879 0.064948 0.006652
H64 H 1.15987 0.406036 0.062616
H65 H 1.16138 0.534027 0.086284
H66 H 1.15299 0.690645 0.170396
H67 H 1.09657 0.17844 0.105239
H68 H 1.0977 0.174087 0.005169
H69 H 1.05358 0.106972 0.042771
H70 H 1.14696 0.591421 0.223527
H71 H 1.13671 0.389075 0.261336
H72 H 1.13089 0.405986 0.332887
H73 H 1.07579 0.564363 0.358799
H74 H 0.957118 0.588686 0.339212
H75 H 0.883105 0.390716 0.324584
H76 H 1.05707 0.41877 0.411989
H77 H 1.01813 0.506658 0.429604
H78 H 1.15596 0.558887 0.427207
H79 H 1.14622 0.478318 0.460664
H80 H 1.27584 0.478678 0.40874
H81 H 1.2148 0.401322 0.399925
H82 H 1.22979 0.546556 0.345796
H83 H 1.26855 0.458627 0.328162
H84 H 1.14681 0.360051 0.184268

#END

data_frm_0007
_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                   14.923100
_cell_length_b                   22.674700
_cell_length_c                   13.261500
_cell_angle_alpha                90
_cell_angle_beta                 104.868000
_cell_angle_gamma                90
_cell_volume                     4337.14
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.104852 0.142374 0.96747
N2 N 0.113806 -0.143359 0.956138
N3 N 0.076846 -0.007912 1.37392
N4 N 0.230188 0.007855 1.56005
N5 N 0.660843 0.064064 0.972697
N6 N 0.274113 0.200779 0.947666
N7 N 0.607045 0.212092 1.37142
N8 N 0.612529 0.143689 1.55987
N9 N 0.282564 -0.213271 0.977447
N10 N 0.648324 -0.064479 0.956151
N11 N 0.635663 -0.201177 1.38143
N12 N 0.601284 -0.14201 1.56427
C1 C 0.106714 0.183844 0.884377
C2 C 0.011485 0.21444 0.84968
C3 C 0.009703 0.262358 0.767263
C4 C 0.086869 0.30798 0.806974
C5 C 0.112846 0.08742 0.950478
C6 C 0.109331 0.041486 1.02851
C7 C 0.113263 -0.017993 1.00202
C8 C 0.108855 -0.062763 1.07451
C9 C 0.111575 -0.125803 1.04707
C10 C 0.184318 0.229896 0.924792
C11 C 0.182028 0.277884 0.841656
C12 C 0.100672 -0.047171 1.1738
C13 C 0.096589 0.012622 1.20167
C14 C 0.086399 0.029748 1.30577
C15 C 0.064423 0.013594 1.47277
C16 C 0.13939 -0.013821 1.56371
C17 C 0.292968 -0.029737 1.55575
C18 C 0.388301 -0.012497 1.55482
C19 C 0.414101 0.047354 1.55402
C20 C 0.121992 0.003478 1.66966
C21 C 0.02421 -0.013602 1.67697
C22 C -0.050165 0.013366 1.58657
C23 C -0.033443 -0.003761 1.48087
C24 C 0.10115 0.056518 1.12901
C25 C 0.687961 0.030805 0.891526
C26 C 0.764452 0.065334 0.857644
C27 C 0.802379 0.031206 0.777482
C28 C 0.837871 -0.029907 0.819503
C29 C 0.578487 0.084681 0.953226
C30 C 0.544641 0.120689 1.02891
C31 C 0.455412 0.144628 0.999505
C32 C 0.421783 0.1798 1.06962
C33 C 0.328037 0.20613 1.03908
C34 C 0.724048 -0.030743 0.934235
C35 C 0.762077 -0.064662 0.853274
C36 C 0.478554 0.190435 1.16955
C37 C 0.568802 0.166582 1.20043
C38 C 0.63013 0.178214 1.30529
C39 C 0.674051 0.222587 1.47066
C40 C 0.630519 0.206744 1.56141
C41 C 0.530016 0.126186 1.55441
C42 C 0.504795 0.063052 1.55434
C43 C 0.570786 0.018365 1.55512
C44 C 0.697197 0.223139 1.66721
C45 C 0.725676 0.288396 1.6721
C46 C 0.768381 0.304257 1.58177
C47 C 0.70236 0.288153 1.4762
C48 C 0.601203 0.131865 1.13005
C49 C 0.198217 -0.223127 0.895448
C50 C 0.193772 -0.2887 0.863452
C51 C 0.102831 -0.304076 0.7828
C52 C 0.018494 -0.287342 0.823146
C53 C 0.344898 -0.179711 0.958162
C54 C 0.434183 -0.168038 1.03499
C55 C 0.500843 -0.133098 1.00624
C56 C 0.587021 -0.121686 1.07762
C57 C 0.658494 -0.085289 1.04796
C58 C 0.113118 -0.206439 0.936257
C59 C 0.022277 -0.222096 0.854828
C60 C 0.60538 -0.145565 1.17807
C61 C 0.53887 -0.180884 1.20829
C62 C 0.557842 -0.206837 1.31401
C63 C 0.648232 -0.22984 1.48221
C64 C 0.677124 -0.183214 1.5701
C65 C 0.617285 -0.086953 1.55807
C66 C 0.54628 -0.041175 1.55582
C67 C 0.454497 -0.056282 1.55554
C68 C 0.700164 -0.213199 1.67809
C69 C 0.775265 -0.260806 1.68853
C70 C 0.74688 -0.306964 1.60137
C71 C 0.723879 -0.277541 1.49347
C72 C 0.453763 -0.191799 1.13676
H1 H 0.121762 0.16177 0.816142
H2 H -0.041681 0.180899 0.81961
H3 H -0.004857 0.233932 0.918721
H4 H -0.058481 0.283968 0.746826
H5 H 0.019015 0.241919 0.695386
H6 H 0.072739 0.332294 0.873013
H7 H 0.087558 0.340632 0.74598
H8 H 0.122225 0.070981 0.87541
H9 H 0.119392 -0.03094 0.924956
H10 H 0.110577 -0.15718 1.11041
H11 H 0.170892 0.250692 0.994943
H12 H 0.199814 0.257414 0.774188
H13 H 0.23653 0.310431 0.873452
H14 H 0.096959 -0.080782 1.23122
H15 H 0.087006 0.077657 1.32078
H16 H 0.071748 0.062103 1.47955
H17 H 0.133965 -0.06227 1.55483
H18 H 0.27942 -0.077643 1.55326
H19 H 0.361781 0.080933 1.55336
H20 H 0.132037 0.051284 1.68016
H21 H 0.174924 -0.017663 1.73222
H22 H 0.017145 -0.06191 1.67476
H23 H 0.014109 0.000875 1.75234
H24 H -0.119617 -0.001058 1.5899
H25 H -0.048739 0.061684 1.5945
H26 H -0.041851 -0.051604 1.46894
H27 H -0.084833 0.017269 1.41663
H28 H 0.09809 0.10301 1.14844
H29 H 0.629019 0.023651 0.822618
H30 H 0.736187 0.108122 0.825883
H31 H 0.820805 0.074807 0.927277
H32 H 0.858162 0.056638 0.757674
H33 H 0.74732 0.025966 0.704857
H34 H 0.898495 -0.02463 0.886487
H35 H 0.86135 -0.05498 0.760095
H36 H 0.527808 0.077078 0.877573
H37 H 0.410262 0.13683 0.92202
H38 H 0.307558 0.231351 1.10087
H39 H 0.781067 -0.023576 1.0051
H40 H 0.704162 -0.074091 0.78513
H41 H 0.788739 -0.107488 0.886601
H42 H 0.454404 0.217428 1.22521
H43 H 0.698378 0.156218 1.32243
H44 H 0.736942 0.19517 1.47978
H45 H 0.566188 0.232928 1.55059
H46 H 0.472499 0.157506 1.54974
H47 H 0.641102 0.031329 1.55533
H48 H 0.758976 0.194939 1.67966
H49 H 0.663689 0.212585 1.72959
H50 H 0.664507 0.316324 1.6678
H51 H 0.774961 0.297715 1.74751
H52 H 0.78494 0.351524 1.58337
H53 H 0.834299 0.280424 1.5915
H54 H 0.639192 0.315208 1.46235
H55 H 0.734414 0.297695 1.41213
H56 H 0.670619 0.112954 1.15172
H57 H 0.195613 -0.195599 0.825879
H58 H 0.253801 -0.298729 0.832825
H59 H 0.201058 -0.315783 0.933871
H60 H 0.10164 -0.35136 0.764291
H61 H 0.099437 -0.280251 0.709621
H62 H 0.017267 -0.315125 0.890914
H63 H -0.046158 -0.296226 0.763356
H64 H 0.335599 -0.157582 0.882015
H65 H 0.487623 -0.114186 0.928291
H66 H 0.722104 -0.077452 1.1106
H67 H 0.117311 -0.232553 1.00779
H68 H 0.016303 -0.194046 0.78585
H69 H -0.036457 -0.210911 0.886953
H70 H 0.671262 -0.13745 1.23474
H71 H 0.500074 -0.232115 1.3309
H72 H 0.58362 -0.250768 1.49065
H73 H 0.740011 -0.160975 1.5596
H74 H 0.686123 -0.070361 1.55498
H75 H 0.43656 -0.102825 1.55619
H76 H 0.636426 -0.232835 1.69018
H77 H 0.722163 -0.179234 1.73839
H78 H 0.840995 -0.240194 1.68449
H79 H 0.787872 -0.28198 1.76545
H80 H 0.802508 -0.339528 1.60682
H81 H 0.685952 -0.33136 1.61122
H82 H 0.786408 -0.256995 1.47982
H83 H 0.70051 -0.310499 1.43161
H84 H 0.401167 -0.218916 1.158

#END

data_frm_0008
_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                   16.379900
_cell_length_b                   22.263200
_cell_length_c                   11.960200
_cell_angle_alpha                90
_cell_angle_beta                 82.239400
_cell_angle_gamma                90
_cell_volume                     4321.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.00918 0.931074 0.025792
N2 N 0.356904 0.792153 -0.103858
N3 N 0.171489 0.785578 0.410177
N4 N 0.219998 0.85848 0.593776
N5 N 0.357087 1.21319 -0.089805
N6 N 0.016524 1.06163 0.000761
N7 N 0.149105 1.20571 0.411362
N8 N 0.231257 1.14962 0.587118
N9 N 0.51771 0.851719 -0.136275
N10 N 0.506122 1.14257 -0.157895
N11 N 0.658834 1.01046 0.249944
N12 N 0.569505 0.996952 0.477802
C1 C -0.038682 0.964052 -0.047804
C2 C -0.118455 0.92887 -0.057706
C3 C -0.175747 0.962926 -0.127364
C4 C -0.195899 1.02582 -0.078212
C5 C 0.079127 0.909918 -0.016224
C6 C 0.131674 0.874359 0.05034
C7 C 0.205331 0.849766 -0.003149
C8 C 0.256139 0.815002 0.058026
C9 C 0.333553 0.788016 0.002252
C10 C -0.05916 1.02732 0.002218
C11 C -0.116757 1.06122 -0.068117
C12 C 0.2323 0.805329 0.173352
C13 C 0.158184 0.829809 0.228502
C14 C 0.131521 0.81913 0.349991
C15 C 0.138617 0.776506 0.528108
C16 C 0.204534 0.794262 0.603556
C17 C 0.293903 0.876319 0.56374
C18 C 0.31671 0.94055 0.554382
C19 C 0.256554 0.986122 0.573637
C20 C 0.174346 0.779254 0.728286
C21 C 0.150141 0.712847 0.745026
C22 C 0.085008 0.695135 0.669897
C23 C 0.114681 0.709811 0.545604
C24 C 0.108485 0.864241 0.166766
C25 C 0.410558 1.2225 -0.195706
C26 C 0.404439 1.28887 -0.230756
C27 C 0.463884 1.30388 -0.33767
C28 C 0.55297 1.2879 -0.322592
C29 C 0.294973 1.17841 -0.089301
C30 C 0.235195 1.16731 0.012827
C31 C 0.166077 1.13153 0.005014
C32 C 0.107482 1.12084 0.100751
C33 C 0.033457 1.08381 0.093399
C34 C 0.500429 1.20655 -0.180169
C35 C 0.55969 1.22183 -0.28786
C36 C 0.119248 1.14626 0.204313
C37 C 0.188701 1.18249 0.213606
C38 C 0.201278 1.21042 0.322178
C39 C 0.165718 1.23709 0.512476
C40 C 0.163647 1.19199 0.611479
C41 C 0.214703 1.09352 0.587386
C42 C 0.279077 1.04672 0.565759
C43 C 0.362914 1.06215 0.537841
C44 C 0.17293 1.22533 0.722139
C45 C 0.107418 1.27448 0.749347
C46 C 0.109084 1.31905 0.650928
C47 C 0.099746 1.28621 0.540523
C48 C 0.246195 1.19272 0.117964
C49 C 0.49217 0.808357 -0.215637
C50 C 0.569414 0.776516 -0.276238
C51 C 0.547489 0.726357 -0.35531
C52 C 0.48832 0.680701 -0.291183
C53 C 0.506091 0.907493 -0.153616
C54 C 0.531761 0.955292 -0.079925
C55 C 0.520591 1.01551 -0.107655
C56 C 0.545234 1.06209 -0.03949
C57 C 0.534527 1.12596 -0.068381
C58 C 0.432711 0.762188 -0.150898
C59 C 0.411173 0.712036 -0.230959
C60 C 0.580957 1.04757 0.05682
C61 C 0.59262 0.987055 0.085982
C62 C 0.631033 0.971144 0.18706
C63 C 0.697641 0.990082 0.345618
C64 C 0.653578 1.01922 0.455206
C65 C 0.510718 1.0351 0.490832
C66 C 0.42329 1.01751 0.51841
C67 C 0.399551 0.95656 0.526745
C68 C 0.698674 1.00332 0.556467
C69 C 0.790044 1.0213 0.536377
C70 C 0.833768 0.992601 0.42769
C71 C 0.789378 1.00822 0.326294
C72 C 0.567873 0.941366 0.017666
H1 H -0.004341 0.970378 -0.133191
H2 H -0.101987 0.884817 -0.095365
H3 H -0.150295 0.920365 0.027724
H4 H -0.232564 0.93702 -0.129783
H5 H -0.145941 0.967236 -0.215121
H6 H -0.232489 1.02144 0.005553
H7 H -0.234 1.05076 -0.131228
H8 H 0.104195 0.91671 -0.10582
H9 H 0.22475 0.85672 -0.092974
H10 H 0.369939 0.763236 0.058383
H11 H -0.091249 1.02103 0.088903
H12 H -0.083107 1.06985 -0.152453
H13 H -0.131441 1.10531 -0.029194
H14 H 0.270224 0.778609 0.222597
H15 H 0.073996 0.841958 0.385616
H16 H 0.083543 0.804592 0.553972
H17 H 0.260435 0.767572 0.575135
H18 H 0.345339 0.844368 0.543789
H19 H 0.192311 0.972958 0.594973
H20 H 0.121323 0.80808 0.757449
H21 H 0.22307 0.791085 0.779041
H22 H 0.205017 0.684421 0.724166
H23 H 0.1271 0.704586 0.834277
H24 H 0.070591 0.647052 0.678834
H25 H 0.027458 0.719555 0.697856
H26 H 0.168514 0.682102 0.514612
H27 H 0.066808 0.699025 0.492738
H28 H 0.050934 0.883641 0.207195
H29 H 0.393195 1.19358 -0.263859
H30 H 0.34053 1.29839 -0.2433
H31 H 0.417824 1.31737 -0.160456
H32 H 0.459043 1.35179 -0.357808
H33 H 0.446037 1.27866 -0.409695
H34 H 0.573379 1.31709 -0.257553
H35 H 0.594647 1.29644 -0.400984
H36 H 0.282013 1.15493 -0.166285
H37 H 0.155907 1.11139 -0.074915
H38 H -0.00706 1.07677 0.173937
H39 H 0.516881 1.23411 -0.109576
H40 H 0.545516 1.19224 -0.35628
H41 H 0.622875 1.21116 -0.273379
H42 H 0.075011 1.13879 0.279515
H43 H 0.258653 1.2366 0.32087
H44 H 0.227268 1.25844 0.501121
H45 H 0.10295 1.16939 0.620726
H46 H 0.150848 1.0767 0.604288
H47 H 0.379429 1.10954 0.532012
H48 H 0.234855 1.2452 0.714254
H49 H 0.169468 1.19241 0.790935
H50 H 0.045982 1.25376 0.765868
H51 H 0.117681 1.29804 0.826985
H52 H 0.059803 1.35253 0.669181
H53 H 0.16769 1.34389 0.64121
H54 H 0.038572 1.26512 0.546641
H55 H 0.103788 1.31797 0.469743
H56 H 0.300322 1.22057 0.122617
H57 H 0.458847 0.829895 -0.279511
H58 H 0.609298 0.810216 -0.323177
H59 H 0.604327 0.757818 -0.212006
H60 H 0.604027 0.703971 -0.394374
H61 H 0.518292 0.746008 -0.424468
H62 H 0.520207 0.657054 -0.228746
H63 H 0.470286 0.6464 -0.349223
H64 H 0.476284 0.923235 -0.225732
H65 H 0.492891 1.02758 -0.182399
H66 H 0.553284 1.15876 -0.007527
H67 H 0.465034 0.742041 -0.084591
H68 H 0.375669 0.731803 -0.293429
H69 H 0.370466 0.679494 -0.182122
H70 H 0.600491 1.08259 0.110972
H71 H 0.634816 0.92255 0.204413
H72 H 0.693198 0.940821 0.356672
H73 H 0.655704 1.06841 0.442715
H74 H 0.522236 1.0839 0.483138
H75 H 0.447311 0.922363 0.511447
H76 H 0.693002 0.954747 0.571857
H77 H 0.667049 1.02558 0.6321
H78 H 0.795326 1.07047 0.529769
H79 H 0.820188 1.00785 0.609177
H80 H 0.898231 1.00759 0.411436
H81 H 0.835143 0.943523 0.43828
H82 H 0.793414 1.05675 0.309748
H83 H 0.81917 0.985886 0.249588
H84 H 0.576164 0.894269 0.038176

#END

data_frm_0009
_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                   24.411400
_cell_length_b                   16.344800
_cell_length_c                   22.306700
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8900.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.054981 0.167689 0.784056
N2 N 0.053449 0.047711 0.507056
N3 N 0.19847 -0.147471 0.703955
N4 N 0.31722 -0.130573 0.716482
N5 N 0.234263 0.536356 0.603395
N6 N 0.101577 0.329973 0.804747
N7 N 0.366758 0.345192 0.812824
N8 N 0.439177 0.213225 0.773378
N9 N 0.115239 0.127254 0.410866
N10 N 0.224 0.476568 0.4803
N11 N 0.379449 0.168576 0.412989
N12 N 0.437106 0.069735 0.502533
C1 C 0.024421 0.234273 0.811464
C2 C -0.018964 0.197806 0.854002
C3 C -0.050432 0.264344 0.888376
C4 C -0.010891 0.320213 0.923006
C5 C 0.051127 0.157413 0.727447
C6 C 0.079259 0.090319 0.695358
C7 C 0.070551 0.080211 0.63383
C8 C 0.096321 0.016076 0.602226
C9 C 0.086859 0.003947 0.53737
C10 C 0.064359 0.290274 0.846532
C11 C 0.032459 0.356869 0.880967
C12 C 0.130966 -0.037579 0.633
C13 C 0.140145 -0.0282 0.695054
C14 C 0.17596 -0.085285 0.728384
C15 C 0.231594 -0.201264 0.741149
C16 C 0.289617 -0.209288 0.713628
C17 C 0.335609 -0.099589 0.66785
C18 C 0.365677 -0.021119 0.665979
C19 C 0.373638 0.026078 0.718241
C20 C 0.323821 -0.272591 0.748768
C21 C 0.295364 -0.356333 0.752177
C22 C 0.237736 -0.348377 0.779231
C23 C 0.203401 -0.285612 0.744419
C24 C 0.114364 0.035734 0.725775
C25 C 0.212447 0.585683 0.554682
C26 C 0.224151 0.676592 0.568238
C27 C 0.206154 0.732879 0.516754
C28 C 0.233211 0.707283 0.457485
C29 C 0.200695 0.496267 0.636103
C30 C 0.218307 0.446331 0.687954
C31 C 0.178825 0.408235 0.723731
C32 C 0.194422 0.361146 0.773936
C33 C 0.153072 0.321484 0.812695
C34 C 0.239942 0.559942 0.494965
C35 C 0.221689 0.616835 0.44355
C36 C 0.250022 0.352483 0.787643
C37 C 0.290393 0.390537 0.751958
C38 C 0.349302 0.382961 0.766447
C39 C 0.425381 0.344377 0.824339
C40 C 0.445527 0.254889 0.830548
C41 C 0.410802 0.147556 0.771615
C42 C 0.402694 0.099748 0.715973
C43 C 0.424016 0.12697 0.66066
C44 C 0.506495 0.25292 0.84871
C45 C 0.517452 0.30145 0.906463
C46 C 0.49719 0.390105 0.90048
C47 C 0.436505 0.392557 0.882504
C48 C 0.274308 0.437096 0.702381
C49 C 0.057571 0.106117 0.405771
C50 C 0.04411 0.090085 0.339218
C51 C -0.015163 0.060802 0.330292
C52 C -0.026918 -0.015616 0.368261
C53 C 0.127906 0.199259 0.4283
C54 C 0.185219 0.227707 0.433449
C55 C 0.195719 0.308758 0.450015
C56 C 0.249988 0.33783 0.454724
C57 C 0.261683 0.423579 0.471631
C58 C 0.045748 0.02887 0.443912
C59 C -0.013803 -4e-005 0.434577
C60 C 0.293525 0.284658 0.442788
C61 C 0.283629 0.202716 0.426043
C62 C 0.329331 0.146119 0.412763
C63 C 0.421261 0.108736 0.397635
C64 C 0.463469 0.103004 0.449406
C65 C 0.439913 0.110509 0.55131
C66 C 0.416438 0.080925 0.608432
C67 C 0.387049 0.006703 0.611477
C68 C 0.511321 0.046256 0.431813
C69 C 0.539169 0.073465 0.37334
C70 C 0.497397 0.079373 0.322026
C71 C 0.449593 0.135841 0.33908
C72 C 0.229638 0.174757 0.421585
H1 H 0.003602 0.272788 0.777623
H2 H -0.04722 0.159832 0.827713
H3 H 0.001741 0.156689 0.885719
H4 H -0.079834 0.235659 0.919179
H5 H -0.074437 0.301426 0.856673
H6 H 0.009391 0.284643 0.958501
H7 H -0.033537 0.369632 0.945381
H8 H 0.025954 0.198159 0.699118
H9 H 0.043583 0.121305 0.609167
H10 H 0.110294 -0.046404 0.516631
H11 H 0.086405 0.251295 0.879108
H12 H 0.012809 0.397714 0.848262
H13 H 0.061795 0.39441 0.906287
H14 H 0.151309 -0.087674 0.609781
H15 H 0.181814 -0.070859 0.776317
H16 H 0.236502 -0.177098 0.787183
H17 H 0.284532 -0.230874 0.666984
H18 H 0.330328 -0.130427 0.624196
H19 H 0.356725 0.003661 0.760328
H20 H 0.330992 -0.248814 0.794142
H21 H 0.364169 -0.278181 0.727387
H22 H 0.292258 -0.382733 0.70694
H23 H 0.320427 -0.398696 0.778819
H24 H 0.216826 -0.40788 0.779197
H25 H 0.241182 -0.329247 0.826374
H26 H 0.196221 -0.307432 0.69849
H27 H 0.16292 -0.278021 0.765156
H28 H 0.120696 0.044351 0.773684
H29 H 0.167787 0.577216 0.549197
H30 H 0.203242 0.693306 0.610062
H31 H 0.268258 0.683833 0.576535
H32 H 0.216534 0.796591 0.52759
H33 H 0.161338 0.730204 0.511823
H34 H 0.277689 0.717168 0.46057
H35 H 0.218406 0.745705 0.420423
H36 H 0.156141 0.497382 0.627631
H37 H 0.135346 0.414336 0.713753
H38 H 0.169734 0.284022 0.849667
H39 H 0.284727 0.565908 0.501113
H40 H 0.177641 0.607639 0.435806
H41 H 0.24268 0.598066 0.402238
H42 H 0.263221 0.316538 0.826115
H43 H 0.377499 0.413334 0.734781
H44 H 0.44884 0.372728 0.78735
H45 H 0.420957 0.22582 0.866382
H46 H 0.390713 0.122495 0.81196
H47 H 0.446538 0.184473 0.65965
H48 H 0.530855 0.278267 0.811665
H49 H 0.519215 0.188923 0.853989
H50 H 0.496342 0.271924 0.944292
H51 H 0.561458 0.300234 0.916796
H52 H 0.503089 0.423337 0.942816
H53 H 0.521852 0.422011 0.866447
H54 H 0.41118 0.366438 0.918515
H55 H 0.422708 0.455939 0.876293
H56 H 0.304564 0.467251 0.674101
H57 H 0.030647 0.155486 0.422625
H58 H 0.051771 0.146394 0.313714
H59 H 0.072849 0.043895 0.322016
H60 H -0.022509 0.048186 0.282569
H61 H -0.04369 0.109857 0.34323
H62 H -0.001895 -0.066906 0.351648
H63 H -0.069981 -0.034119 0.363531
H64 H 0.096381 0.244829 0.440321
H65 H 0.162258 0.350953 0.459442
H66 H 0.305474 0.439274 0.475973
H67 H 0.073905 -0.019744 0.428385
H68 H -0.041565 0.046761 0.452672
H69 H -0.020475 -0.055687 0.461157
H70 H 0.335799 0.305435 0.446108
H71 H 0.317225 0.082645 0.402037
H72 H 0.403803 0.046936 0.391163
H73 H 0.479598 0.165294 0.457157
H74 H 0.460722 0.170433 0.553581
H75 H 0.381544 -0.028447 0.570427
H76 H 0.495505 -0.016327 0.426938
H77 H 0.540982 0.044849 0.46881
H78 H 0.558635 0.133516 0.379926
H79 H 0.57204 0.030341 0.36172
H80 H 0.517172 0.102047 0.280983
H81 H 0.481645 0.01788 0.31174
H82 H 0.464419 0.198822 0.34483
H83 H 0.418905 0.137582 0.3031
H84 H 0.220811 0.111805 0.408736

#END

data_frm_0010
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 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,1/2+z
4 1/2-x,1/2+y,1/2-z
_cell_length_a                   29.582100
_cell_length_b                   17.903200
_cell_length_c                   18.254000
_cell_angle_alpha                90
_cell_angle_beta                 75.922700
_cell_angle_gamma                90
_cell_volume                     9377.25
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.150991 0.480089 0.839607
N2 N 0.156525 0.681087 0.542153
N3 N 0.162772 0.319967 0.517106
N4 N 0.247563 0.233917 0.455423
N5 N 0.419369 0.676533 0.743551
N6 N 0.230866 0.498103 0.905887
N7 N 0.416293 0.314407 0.739855
N8 N 0.43064 0.244202 0.591312
N9 N 0.239465 0.759347 0.456267
N10 N 0.413219 0.76972 0.614702
N11 N 0.433409 0.592806 0.298637
N12 N 0.427381 0.430018 0.287919
C1 C 0.146651 0.5046 0.916973
C2 C 0.098545 0.480516 0.965227
C3 C 0.092457 0.499306 1.04921
C4 C 0.13166 0.464399 1.07979
C5 C 0.154194 0.529645 0.788256
C6 C 0.157458 0.510853 0.708262
C7 C 0.158168 0.568289 0.656059
C8 C 0.160669 0.551922 0.57954
C9 C 0.160755 0.612022 0.523975
C10 C 0.1861 0.46907 0.947713
C11 C 0.179717 0.488133 1.03206
C12 C 0.162552 0.477391 0.556047
C13 C 0.161852 0.418846 0.608027
C14 C 0.163049 0.33975 0.584238
C15 C 0.162541 0.240619 0.50011
C16 C 0.204222 0.222134 0.432888
C17 C 0.277764 0.278429 0.416192
C18 C 0.323467 0.292691 0.432861
C19 C 0.335436 0.259902 0.495889
C20 C 0.202068 0.139866 0.408691
C21 C 0.155559 0.120871 0.389663
C22 C 0.114198 0.139467 0.456191
C23 C 0.116045 0.221295 0.480478
C24 C 0.159423 0.435938 0.68368
C25 C 0.427798 0.756624 0.74069
C26 C 0.462354 0.774853 0.789306
C27 C 0.476053 0.857772 0.784902
C28 C 0.496041 0.88193 0.702636
C29 C 0.37844 0.653048 0.774865
C30 C 0.366428 0.572755 0.782989
C31 C 0.321572 0.551411 0.821971
C32 C 0.309349 0.475205 0.831464
C33 C 0.262235 0.451781 0.87351
C34 C 0.448122 0.780809 0.657672
C35 C 0.461818 0.86411 0.653785
C36 C 0.342558 0.420786 0.801162
C37 C 0.387984 0.44142 0.761651
C38 C 0.423683 0.384465 0.730331
C39 C 0.454388 0.263225 0.709468
C40 C 0.438959 0.205731 0.656939
C41 C 0.390713 0.237499 0.576683
C42 C 0.378999 0.273187 0.510531
C43 C 0.411096 0.320134 0.461676
C44 C 0.477252 0.146423 0.630142
C45 C 0.49082 0.107148 0.696537
C46 C 0.505868 0.164157 0.748944
C47 C 0.467903 0.223302 0.775935
C48 C 0.399612 0.517165 0.752782
C49 C 0.194052 0.794761 0.480698
C50 C 0.190439 0.8575 0.424457
C51 C 0.141961 0.894031 0.442637
C52 C 0.103675 0.835326 0.445704
C53 C 0.268088 0.765384 0.498265
C54 C 0.315554 0.733279 0.477734
C55 C 0.345692 0.745436 0.524926
C56 C 0.391341 0.716093 0.5064
C57 C 0.423728 0.729103 0.555388
C58 C 0.155427 0.735599 0.483554
C59 C 0.106953 0.772825 0.501759
C60 C 0.406339 0.67432 0.4402
C61 C 0.376365 0.661532 0.392008
C62 C 0.391979 0.618035 0.321477
C63 C 0.445666 0.552501 0.227365
C64 C 0.464506 0.474083 0.240513
C65 C 0.434351 0.401215 0.348279
C66 C 0.399746 0.353118 0.398984
C67 C 0.355657 0.339117 0.384983
C68 C 0.482235 0.432939 0.164718
C69 C 0.519319 0.478232 0.108681
C70 C 0.500758 0.556012 0.095732
C71 C 0.483061 0.597488 0.170889
C72 C 0.331217 0.690932 0.411118
H1 H 0.149967 0.56593 0.920927
H2 H 0.07139 0.507682 0.943013
H3 H 0.094675 0.420058 0.95824
H4 H 0.058281 0.479513 1.08166
H5 H 0.092785 0.560298 1.05648
H6 H 0.128642 0.403173 1.07908
H7 H 0.128137 0.480724 1.13894
H8 H 0.154325 0.589965 0.801049
H9 H 0.156597 0.626648 0.673399
H10 H 0.164268 0.59329 0.465252
H11 H 0.183684 0.407827 0.941596
H12 H 0.184383 0.548633 1.03736
H13 H 0.207629 0.46091 1.05249
H14 H 0.164416 0.463139 0.497403
H15 H 0.163918 0.298431 0.628784
H16 H 0.166146 0.205808 0.548471
H17 H 0.201414 0.258718 0.385395
H18 H 0.271415 0.308514 0.366858
H19 H 0.310001 0.22394 0.532689
H20 H 0.207206 0.103927 0.454748
H21 H 0.231412 0.129034 0.359996
H22 H 0.152347 0.152762 0.339663
H23 H 0.155102 0.061485 0.374694
H24 H 0.081067 0.128669 0.441007
H25 H 0.115028 0.102514 0.504001
H26 H 0.111613 0.258582 0.434936
H27 H 0.087348 0.233644 0.529715
H28 H 0.158792 0.39184 0.724999
H29 H 0.395371 0.788785 0.762168
H30 H 0.446568 0.758497 0.847923
H31 H 0.493565 0.739996 0.77003
H32 H 0.501544 0.867836 0.818648
H33 H 0.445251 0.891994 0.809828
H34 H 0.529178 0.85267 0.679911
H35 H 0.503963 0.942012 0.699686
H36 H 0.349592 0.6919 0.798431
H37 H 0.295285 0.593005 0.845968
H38 H 0.255907 0.390922 0.875602
H39 H 0.479745 0.746916 0.635439
H40 H 0.429945 0.897595 0.672548
H41 H 0.476926 0.879096 0.594545
H42 H 0.334077 0.361597 0.80767
H43 H 0.457694 0.406591 0.698786
H44 H 0.485384 0.292567 0.675551
H45 H 0.407184 0.177882 0.690267
H46 H 0.36255 0.204175 0.612823
H47 H 0.444856 0.329928 0.473868
H48 H 0.507908 0.173916 0.594075
H49 H 0.464925 0.105705 0.594452
H50 H 0.460943 0.074914 0.729
H51 H 0.518967 0.066925 0.674896
H52 H 0.513617 0.135851 0.797896
H53 H 0.538323 0.191518 0.718496
H54 H 0.436495 0.197079 0.811388
H55 H 0.479444 0.265355 0.811259
H56 H 0.434434 0.534711 0.722638
H57 H 0.18846 0.819004 0.537964
H58 H 0.217562 0.899209 0.425026
H59 H 0.198326 0.83367 0.36723
H60 H 0.140604 0.936949 0.400206
H61 H 0.135805 0.922796 0.497456
H62 H 0.10732 0.811354 0.389002
H63 H 0.069054 0.861438 0.461793
H64 H 0.258929 0.795565 0.552607
H65 H 0.334557 0.777866 0.576686
H66 H 0.458023 0.70164 0.537078
H67 H 0.16189 0.709606 0.426969
H68 H 0.099779 0.79545 0.559388
H69 H 0.080533 0.729743 0.501775
H70 H 0.441363 0.650982 0.424534
H71 H 0.365352 0.609162 0.28911
H72 H 0.415217 0.544169 0.203144
H73 H 0.493992 0.482372 0.26699
H74 H 0.46718 0.410234 0.365668
H75 H 0.347371 0.365178 0.335915
H76 H 0.452406 0.42169 0.140375
H77 H 0.496195 0.378382 0.175785
H78 H 0.55057 0.484335 0.130775
H79 H 0.530106 0.447802 0.054977
H80 H 0.528066 0.589169 0.058011
H81 H 0.472188 0.550101 0.067192
H82 H 0.512195 0.608779 0.196856
H83 H 0.468341 0.651967 0.161554
H84 H 0.307351 0.681941 0.374925

#END
