#######################################################################
#
# CIF containing the lowest energy predicted crystal structures of CC4R.
# 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                   30.341400
_cell_length_b                   17.527000
_cell_length_c                   24.788500
_cell_angle_alpha                90
_cell_angle_beta                 144.716000
_cell_angle_gamma                90
_cell_volume                     7614.53
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.162175 0.494029 0.307987
N2 N -0.020103 0.687649 0.307571
N3 N -0.025719 0.317842 0.308127
N4 N 0.068554 0.22367 0.484754
N5 N 0.526629 0.681781 0.860545
N6 N 0.338774 0.506297 0.484848
N7 N 0.520577 0.311906 0.848163
N8 N 0.438253 0.229799 0.860323
N9 N 0.062228 0.770055 0.484144
N10 N 0.432209 0.77646 0.848306
N11 N 0.255897 0.588604 0.859931
N12 N 0.244029 0.411892 0.848097
C1 C 0.211647 0.521095 0.314087
C2 C 0.179926 0.502472 0.225655
C3 C 0.251124 0.500608 0.259076
C4 C 0.133764 0.542461 0.312941
C5 C 0.085426 0.520187 0.310531
C6 C 0.052717 0.576693 0.310328
C7 C 0.007723 0.55688 0.310353
C8 C -0.025242 0.615901 0.312617
C9 C 0.289775 0.479589 0.392202
C10 C 0.321936 0.498931 0.367912
C11 C -0.004206 0.479819 0.310433
C12 C 0.028338 0.422242 0.310669
C13 C 0.017794 0.34109 0.313245
C14 C -0.031033 0.236239 0.314053
C15 C -0.012992 0.218091 0.391943
C16 C 0.091563 0.267244 0.546182
C17 C 0.172715 0.278089 0.640371
C18 C 0.230374 0.245676 0.665666
C19 C -0.0439 0.135957 0.367539
C20 C -0.115841 0.132102 0.25875
C21 C -0.113008 0.204989 0.225577
C22 C 0.072904 0.442827 0.310664
C23 C 0.532069 0.763337 0.877165
C24 C 0.614207 0.794294 0.952639
C25 C 0.618212 0.866212 0.993635
C26 C 0.483116 0.658618 0.778651
C27 C 0.472409 0.577454 0.754835
C28 C 0.427815 0.557003 0.665756
C29 C 0.415193 0.479641 0.640463
C30 C 0.36694 0.457614 0.546299
C31 C 0.513807 0.78166 0.918726
C32 C 0.545131 0.863649 0.956454
C33 C 0.447781 0.423085 0.705505
C34 C 0.492834 0.442718 0.795475
C35 C 0.525713 0.383691 0.863506
C36 C 0.552771 0.25716 0.918405
C37 C 0.492854 0.197403 0.876782
C38 C 0.366451 0.224836 0.778474
C39 C 0.307444 0.257719 0.754701
C40 C 0.327123 0.302868 0.819321
C41 C 0.542761 0.134249 0.952021
C42 C 0.616936 0.13248 0.991397
C43 C 0.615795 0.206988 0.955906
C44 C 0.504842 0.519782 0.819542
C45 C 0.007639 0.802247 0.391376
C46 C -0.042331 0.865608 0.366739
C47 C -0.116281 0.867389 0.257888
C48 C 0.134061 0.775104 0.545835
C49 C 0.192965 0.74246 0.640055
C50 C 0.270095 0.75451 0.705207
C51 C 0.32766 0.722305 0.795198
C52 C 0.408878 0.732949 0.863383
C53 C -0.052292 0.74247 0.313415
C54 C -0.115339 0.792541 0.224827
C55 C 0.307016 0.67793 0.819162
C56 C 0.229678 0.665186 0.754411
C57 C 0.207367 0.61689 0.778037
C58 C 0.22895 0.539293 0.876402
C59 C 0.270818 0.461365 0.918298
C60 C 0.29265 0.383751 0.863241
C61 C 0.270531 0.335379 0.795238
C62 C 0.193154 0.322699 0.705304
C63 C 0.252044 0.429335 0.956148
C64 C 0.249814 0.500396 0.991769
C65 C 0.247602 0.57136 0.951683
C66 C 0.17316 0.697625 0.665298
H1 H 0.223067 0.582891 0.329088
H2 H 0.136895 0.543991 0.169912
H3 H 0.152065 0.446528 0.199643
H4 H 0.249594 0.450335 0.231345
H5 H 0.252962 0.550619 0.234486
H6 H 0.144961 0.603991 0.320309
H7 H 0.061916 0.636717 0.311033
H8 H -0.054294 0.59472 0.319949
H9 H 0.278384 0.417778 0.383971
H10 H 0.349299 0.555088 0.397414
H11 H 0.365469 0.457944 0.398668
H12 H -0.038132 0.46289 0.311195
H13 H 0.050279 0.300826 0.320564
H14 H 0.009019 0.203034 0.328947
H15 H -0.046431 0.257992 0.383613
H16 H 0.051178 0.299501 0.531006
H17 H 0.213515 0.211651 0.614256
H18 H 0.000276 0.09616 0.397922
H19 H -0.056184 0.122429 0.397472
H20 H -0.168472 0.130612 0.229962
H21 H -0.115153 0.080125 0.23492
H22 H -0.152916 0.248519 0.200299
H23 H -0.126873 0.193713 0.169441
H24 H 0.099148 0.399666 0.311531
H25 H 0.492183 0.796598 0.81214
H26 H 0.627548 0.80674 0.923754
H27 H 0.654076 0.750126 1.00609
H28 H 0.670061 0.865234 1.07013
H29 H 0.620027 0.918884 0.971738
H30 H 0.450712 0.698938 0.721175
H31 H 0.40163 0.600194 0.614285
H32 H 0.355818 0.396122 0.531064
H33 H 0.546949 0.74172 0.977082
H34 H 0.501739 0.903525 0.898282
H35 H 0.556211 0.877739 1.00979
H36 H 0.43844 0.363038 0.687627
H37 H 0.554816 0.404826 0.928938
H38 H 0.574617 0.285673 0.976846
H39 H 0.46415 0.175731 0.811515
H40 H 0.345194 0.195651 0.72089
H41 H 0.387155 0.312217 0.887744
H42 H 0.555186 0.150342 1.00626
H43 H 0.513089 0.079271 0.923401
H44 H 0.618577 0.082073 0.966943
H45 H 0.667586 0.12979 1.06783
H46 H 0.599798 0.19512 0.898014
H47 H 0.670904 0.236325 1.0102
H48 H 0.538765 0.536639 0.888072
H49 H 0.036226 0.823806 0.383272
H50 H -0.012585 0.920491 0.397569
H51 H -0.055022 0.849439 0.395815
H52 H -0.167045 0.870698 0.232805
H53 H -0.117428 0.917533 0.230362
H54 H 0.155321 0.804145 0.530726
H55 H 0.287022 0.788303 0.687433
H56 H 0.449068 0.70053 0.928695
H57 H -0.074142 0.714143 0.328277
H58 H -0.099441 0.803978 0.198701
H59 H -0.170487 0.763273 0.169207
H60 H 0.350197 0.651949 0.887773
H61 H 0.145838 0.605625 0.720355
H62 H 0.167241 0.527656 0.811288
H63 H 0.332556 0.472991 0.976551
H64 H 0.354116 0.395276 0.92848
H65 H 0.150006 0.348841 0.687565
H66 H 0.196213 0.401301 0.898405
H67 H 0.293647 0.386388 1.01046
H68 H 0.299886 0.502448 1.06817
H69 H 0.199628 0.498388 0.967955
H70 H 0.303451 0.599345 1.00553
H71 H 0.206029 0.614286 0.922868
H72 H 0.113091 0.688241 0.61367

#END

data_frm_0002
_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                   15.594700
_cell_length_b                   21.259000
_cell_length_c                   23.639400
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7837.12
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.745563 0.772261 0.695183
N2 N 0.343481 0.77718 0.625854
N3 N 0.472778 0.925403 0.849894
N4 N 0.49154 1.07064 0.854116
N5 N 0.74717 1.00618 0.399939
N6 N 0.872446 0.839179 0.613959
N7 N 0.889424 1.14361 0.626191
N8 N 0.758944 1.22293 0.695016
N9 N 0.273892 0.858343 0.526858
N10 N 0.553781 1.00069 0.369327
N11 N 0.294159 1.16302 0.526237
N12 N 0.352181 1.22765 0.637593
C1 C 0.818185 0.744767 0.665103
C2 C 0.86165 0.690961 0.698586
C3 C 0.955525 0.688383 0.675973
C4 C 0.670656 0.770135 0.672585
C5 C 0.594347 0.79839 0.698892
C6 C 0.514097 0.790615 0.673375
C7 C 0.440314 0.818489 0.696953
C8 C 0.356026 0.81194 0.669583
C9 C 0.892223 0.792687 0.657451
C10 C 0.968727 0.750069 0.641345
C11 C 0.447868 0.854147 0.746427
C12 C 0.528188 0.862442 0.772637
C13 C 0.537138 0.90122 0.823817
C14 C 0.487796 0.964863 0.899468
C15 C 0.44473 1.03023 0.89335
C16 C 0.451503 1.09554 0.812154
C17 C 0.494156 1.13523 0.769647
C18 C 0.583745 1.14377 0.770209
C19 C 0.445869 1.0555 0.954679
C20 C 0.432675 0.996529 0.992924
C21 C 0.445332 0.938418 0.953567
C22 C 0.600884 0.834469 0.748698
C23 C 0.708509 0.985862 0.346773
C24 C 0.765146 1.0013 0.294879
C25 C 0.701718 1.00614 0.244015
C26 C 0.764142 0.965 0.438169
C27 C 0.800755 0.981386 0.4936
C28 C 0.822362 0.933493 0.531615
C29 C 0.855645 0.947991 0.585489
C30 C 0.876633 0.89803 0.626222
C31 C 0.624553 1.02218 0.333873
C32 C 0.610105 1.00811 0.270388
C33 C 0.867013 1.01101 0.600771
C34 C 0.845609 1.05978 0.562984
C35 C 0.855248 1.12619 0.579201
C36 C 0.89386 1.21052 0.639655
C37 C 0.852392 1.2253 0.697765
C38 C 0.717864 1.18726 0.729603
C39 C 0.624034 1.18044 0.728852
C40 C 0.574029 1.2089 0.686303
C41 C 0.886708 1.29188 0.710911
C42 C 0.97959 1.293 0.686509
C43 C 0.98694 1.23403 0.647586
C44 C 0.812614 1.04463 0.509638
C45 C 0.261404 0.791107 0.53635
C46 C 0.173286 0.767536 0.515047
C47 C 0.154389 0.707204 0.550426
C48 C 0.336342 0.876813 0.495407
C49 C 0.355233 0.943548 0.48484
C50 C 0.42093 0.959852 0.447259
C51 C 0.441728 1.02341 0.437436
C52 C 0.512139 1.04102 0.399163
C53 C 0.258406 0.774974 0.600254
C54 C 0.21945 0.708046 0.600503
C55 C 0.395858 1.07044 0.465693
C56 C 0.329629 1.05484 0.503688
C57 C 0.282593 1.10385 0.534781
C58 C 0.24671 1.20842 0.560291
C59 C 0.307461 1.256 0.589712
C60 C 0.4346 1.22989 0.639549
C61 C 0.485019 1.20089 0.685208
C62 C 0.445365 1.16386 0.727165
C63 C 0.245579 1.30917 0.607846
C64 C 0.176886 1.31257 0.559967
C65 C 0.188499 1.25158 0.524181
C66 C 0.309701 0.991476 0.512952
H1 H 0.799508 0.728167 0.62255
H2 H 0.827295 0.646406 0.693586
H3 H 0.860088 0.703227 0.743627
H4 H 1.00119 0.685202 0.711046
H5 H 0.965965 0.646997 0.649282
H6 H 0.659788 0.747235 0.63147
H7 H 0.507219 0.763546 0.634739
H8 H 0.303798 0.83947 0.6887
H9 H 0.903786 0.815042 0.698929
H10 H 0.965625 0.740911 0.595753
H11 H 1.03028 0.772925 0.649861
H12 H 0.392192 0.876573 0.765285
H13 H 0.603305 0.908761 0.838497
H14 H 0.556939 0.972709 0.90673
H15 H 0.378052 1.02238 0.879305
H16 H 0.382432 1.08797 0.805602
H17 H 0.620686 1.1209 0.803236
H18 H 0.508527 1.07728 0.962372
H19 H 0.39708 1.09177 0.961249
H20 H 0.368695 0.996088 1.01202
H21 H 0.478852 0.996355 1.02783
H22 H 0.383564 0.917598 0.941707
H23 H 0.484042 0.901262 0.972874
H24 H 0.663709 0.84045 0.767758
H25 H 0.692785 0.93526 0.347418
H26 H 0.815143 0.965871 0.288524
H27 H 0.797234 1.04635 0.302658
H28 H 0.714671 1.0485 0.219019
H29 H 0.708248 0.966023 0.215314
H30 H 0.751255 0.914702 0.431417
H31 H 0.813258 0.884414 0.520573
H32 H 0.89596 0.914185 0.66854
H33 H 0.637693 1.07274 0.34006
H34 H 0.578272 0.962307 0.266864
H35 H 0.568246 1.04304 0.250559
H36 H 0.891817 1.02356 0.642179
H37 H 0.830462 1.16059 0.548536
H38 H 0.860584 1.23932 0.607544
H39 H 0.877903 1.19108 0.728626
H40 H 0.751542 1.15921 0.761831
H41 H 0.606387 1.23669 0.654259
H42 H 0.845581 1.32616 0.689383
H43 H 0.884259 1.30234 0.756243
H44 H 1.02757 1.29125 0.720331
H45 H 0.991117 1.3365 0.662868
H46 H 1.02389 1.19657 0.668081
H47 H 1.01782 1.24414 0.60703
H48 H 0.794895 1.08119 0.479817
H49 H 0.313447 0.762994 0.517255
H50 H 0.173534 0.758959 0.469404
H51 H 0.125659 0.804303 0.523444
H52 H 0.088037 0.707202 0.565567
H53 H 0.162497 0.664591 0.524902
H54 H 0.379735 0.843079 0.474817
H55 H 0.457553 0.923898 0.425344
H56 H 0.527782 1.09141 0.397897
H57 H 0.213918 0.808506 0.620609
H58 H 0.27151 0.674236 0.593655
H59 H 0.189879 0.69681 0.641255
H60 H 0.410989 1.11977 0.459255
H61 H 0.236866 1.08664 0.566671
H62 H 0.208679 1.1851 0.593621
H63 H 0.352815 1.27348 0.557474
H64 H 0.47211 1.25348 0.606322
H65 H 0.376361 1.15773 0.725419
H66 H 0.216523 1.29595 0.648353
H67 H 0.279426 1.35369 0.614298
H68 H 0.185582 1.35444 0.533625
H69 H 0.112259 1.31547 0.577959
H70 H 0.221704 1.26149 0.484321
H71 H 0.127705 1.22873 0.513682
H72 H 0.25947 0.978025 0.542359

#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                   11.211900
_cell_length_b                   21.687300
_cell_length_c                   17.710500
_cell_angle_alpha                90
_cell_angle_beta                 70.285600
_cell_angle_gamma                90
_cell_volume                     4053.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.363443 0.84895 0.289275
N2 N 0.360754 1.14779 0.295583
N3 N 0.536305 1.00267 -0.044428
N4 N 0.365434 0.992197 -0.149939
N5 N -0.430715 0.931212 0.459917
N6 N 0.102837 0.783419 0.356242
N7 N -0.242503 0.776192 0.12734
N8 N -0.176076 0.851228 -0.030701
N9 N 0.112913 1.22437 0.338728
N10 N -0.417915 1.07403 0.465454
N11 N -0.256194 1.21822 0.124927
N12 N -0.15626 1.15021 -0.038687
C1 C 0.321091 0.805457 0.35591
C2 C 0.430038 0.764967 0.363617
C3 C 0.364553 0.70533 0.407561
C4 C 0.349647 0.907083 0.303702
C5 C 0.38566 0.954152 0.240205
C6 C 0.375104 1.01663 0.261093
C7 C 0.406012 1.06265 0.201424
C8 C 0.392021 1.12847 0.222842
C9 C 0.227925 0.757033 0.343171
C10 C 0.226726 0.706774 0.405311
C11 C 0.447801 1.04534 0.120613
C12 C 0.458911 0.982639 0.09858
C13 C 0.499551 0.963977 0.013835
C14 C 0.57143 0.98021 -0.126774
C15 C 0.49643 1.01355 -0.173989
C16 C 0.274923 1.03177 -0.126681
C17 C 0.14032 1.01417 -0.099072
C18 C 0.10346 0.951735 -0.090364
C19 C 0.573255 0.997319 -0.262043
C20 C 0.714185 0.994993 -0.265873
C21 C 0.710503 0.994991 -0.177085
C22 C 0.427826 0.937466 0.158544
C23 C -0.487536 0.971593 0.528588
C24 C -0.614072 0.94607 0.586701
C25 C -0.689089 1.00378 0.630462
C26 C -0.320255 0.908288 0.448585
C27 C -0.254172 0.868636 0.37978
C28 C -0.137559 0.842376 0.374292
C29 C -0.070926 0.8054 0.308045
C30 C 0.053078 0.7788 0.300828
C31 C -0.527257 1.03449 0.502853
C32 C -0.617014 1.06084 0.58305
C33 C -0.122557 0.795083 0.247424
C34 C -0.239868 0.821176 0.252072
C35 C -0.293365 0.811908 0.187659
C36 C -0.299801 0.771291 0.064823
C37 C -0.202967 0.785372 -0.019397
C38 C -0.060592 0.869908 -0.051844
C39 C -0.024784 0.935402 -0.062314
C40 C -0.117482 0.982176 -0.042656
C41 C -0.269651 0.759689 -0.076142
C42 C -0.342345 0.701312 -0.032977
C43 C -0.342622 0.704865 0.055018
C44 C -0.304899 0.857782 0.31822
C45 C 0.213188 1.22887 0.373821
C46 C 0.231196 1.29533 0.399827
C47 C 0.370501 1.2977 0.399264
C48 C 0.016716 1.18952 0.372286
C49 C -0.086826 1.18082 0.339885
C50 C -0.192175 1.14524 0.382563
C51 C -0.291218 1.13494 0.351907
C52 C -0.400775 1.09629 0.395265
C53 C 0.344936 1.2138 0.311747
C54 C 0.436892 1.2392 0.352617
C55 C -0.283504 1.16074 0.278001
C56 C -0.178116 1.1966 0.234264
C57 C -0.16743 1.22252 0.155488
C58 C -0.235933 1.24357 0.045281
C59 C -0.259775 1.1947 -0.011923
C60 C -0.181003 1.09225 -0.028274
C61 C -0.082368 1.04436 -0.051048
C62 C 0.04718 1.06008 -0.079406
C63 C -0.272092 1.23449 -0.081403
C64 C -0.338553 1.29504 -0.040935
C65 C -0.332257 1.29476 0.04565
C66 C -0.08053 1.20644 0.26556
H1 H 0.272211 0.829214 0.413232
H2 H 0.484823 0.789111 0.395272
H3 H 0.494655 0.754573 0.303049
H4 H 0.415494 0.664192 0.377599
H5 H 0.363847 0.703978 0.469504
H6 H 0.308346 0.924852 0.365254
H7 H 0.341849 1.03087 0.323473
H8 H 0.408886 1.16061 0.172265
H9 H 0.270287 0.738669 0.281717
H10 H 0.158884 0.720662 0.463484
H11 H 0.195446 0.662187 0.389859
H12 H 0.471336 1.07981 0.07338
H13 H 0.495777 0.914156 0.003077
H14 H 0.553417 0.930276 -0.128746
H15 H 0.50182 1.06355 -0.163835
H16 H 0.293798 1.08149 -0.125704
H17 H 0.176926 0.916723 -0.105381
H18 H 0.54147 0.95215 -0.275601
H19 H 0.556753 1.03057 -0.303948
H20 H 0.767849 1.03462 -0.298455
H21 H 0.761115 0.953621 -0.297701
H22 H 0.733584 1.04065 -0.159295
H23 H 0.776388 0.961959 -0.165895
H24 H 0.434609 0.888799 0.14332
H25 H -0.421469 0.981101 0.561358
H26 H -0.598572 0.911938 0.627972
H27 H -0.663891 0.922806 0.55112
H28 H -0.787054 1.00238 0.630977
H29 H -0.693624 1.00572 0.693132
H30 H -0.268349 0.917751 0.490071
H31 H -0.095763 0.850354 0.420472
H32 H 0.101886 0.754637 0.244198
H33 H -0.580542 1.025 0.461872
H34 H -0.558953 1.08281 0.614366
H35 H -0.68019 1.09614 0.573507
H36 H -0.072749 0.767245 0.19537
H37 H -0.380138 0.838115 0.193832
H38 H -0.379818 0.803661 0.075207
H39 H -0.116313 0.758604 -0.025793
H40 H 0.01863 0.837246 -0.062809
H41 H -0.216485 0.968704 -0.020285
H42 H -0.335277 0.79491 -0.083158
H43 H -0.202111 0.74979 -0.135913
H44 H -0.296001 0.658922 -0.06212
H45 H -0.438862 0.700578 -0.035065
H46 H -0.273756 0.67275 0.064771
H47 H -0.435046 0.694216 0.099516
H48 H -0.394944 0.878904 0.323117
H49 H 0.197116 1.19684 0.424773
H50 H 0.161532 1.30689 0.458223
H51 H 0.216941 1.3273 0.35568
H52 H 0.417468 1.34003 0.370485
H53 H 0.373987 1.29763 0.460352
H54 H 0.007391 1.16376 0.427476
H55 H -0.199084 1.12451 0.43968
H56 H -0.467655 1.087 0.36335
H57 H 0.354449 1.24037 0.256786
H58 H 0.448971 1.20381 0.393634
H59 H 0.530581 1.24886 0.30894
H60 H -0.357993 1.15314 0.252692
H61 H -0.077132 1.24564 0.123424
H62 H -0.138236 1.26077 0.017265
H63 H -0.350893 1.17194 0.020297
H64 H -0.278665 1.07539 -0.000661
H65 H 0.072743 1.10853 -0.084948
H66 H -0.176625 1.2438 -0.123307
H67 H -0.324144 1.21032 -0.114794
H68 H -0.437001 1.29696 -0.039264
H69 H -0.290589 1.3355 -0.074765
H70 H -0.423966 1.28228 0.0899
H71 H -0.304683 1.33933 0.063506
H72 H 0.002366 1.23344 0.232868

#END

data_frm_0004
_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                   21.547600
_cell_length_b                   33.668100
_cell_length_c                   11.234900
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8150.55
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.148307 0.395183 0.489426
N2 N -0.152485 0.397718 0.489165
N3 N -0.00562 0.229617 0.491279
N4 N 0.005248 0.176896 0.716855
N5 N 0.065338 0.477964 1.19298
N6 N 0.214176 0.427973 0.714474
N7 N 0.222139 0.31361 1.17855
N8 N 0.146997 0.235165 1.19484
N9 N -0.229587 0.418429 0.714065
N10 N -0.07843 0.480457 1.17748
N11 N -0.222734 0.311506 1.19399
N12 N -0.153905 0.230651 1.17958
C1 C 0.191926 0.428247 0.496869
C2 C 0.232622 0.432398 0.38408
C3 C 0.292555 0.454185 0.426419
C4 C 0.089767 0.402201 0.495732
C5 C 0.042545 0.370667 0.492994
C6 C -0.020393 0.380883 0.492695
C7 C -0.066573 0.351249 0.493047
C8 C -0.132859 0.361718 0.495904
C9 C 0.240732 0.42182 0.596435
C10 C 0.291141 0.452762 0.565139
C11 C -0.048947 0.311261 0.493506
C12 C 0.014206 0.300472 0.493844
C13 C 0.033188 0.258537 0.497501
C14 C 0.017191 0.188865 0.499174
C15 C -0.016217 0.165206 0.598693
C16 C -0.034614 0.188163 0.795086
C17 C -0.016921 0.201599 0.914979
C18 C 0.045909 0.205974 0.947131
C19 C 0.000311 0.1217 0.567971
C20 C 0.002619 0.120117 0.429337
C21 C 0.002401 0.164171 0.386665
C22 C 0.059527 0.330254 0.493516
C23 C 0.024536 0.511853 1.21388
C24 C 0.050113 0.540465 1.30979
C25 C -0.008052 0.561911 1.36189
C26 C 0.088392 0.472637 1.08863
C27 C 0.128458 0.438698 1.05856
C28 C 0.154867 0.436285 0.945012
C29 C 0.192225 0.403621 0.913056
C30 C 0.218979 0.400369 0.793045
C31 C -0.038695 0.498865 1.26703
C32 C -0.065388 0.538422 1.31477
C33 C 0.202779 0.373443 0.996215
C34 C 0.176552 0.375442 1.11088
C35 C 0.186062 0.343364 1.19788
C36 C 0.227257 0.282466 1.26836
C37 C 0.213262 0.240846 1.21571
C38 C 0.128216 0.22489 1.09065
C39 C 0.06231 0.219641 1.06046
C40 C 0.015217 0.229104 1.14276
C41 C 0.239272 0.212582 1.31183
C42 C 0.297948 0.233964 1.36178
C43 C 0.294151 0.277633 1.31613
C44 C 0.139558 0.408061 1.14129
C45 C -0.234245 0.43606 0.59569
C46 C -0.301205 0.448883 0.564221
C47 C -0.303619 0.448904 0.425498
C48 C -0.19456 0.434947 0.792509
C49 C -0.185687 0.418654 0.912732
C50 C -0.149968 0.439678 0.995547
C51 C -0.139487 0.42426 1.11038
C52 C -0.100658 0.445614 1.19703
C53 C -0.218955 0.405573 0.496584
C54 C -0.244649 0.426009 0.38352
C55 C -0.165278 0.387542 1.14129
C56 C -0.201285 0.365988 1.05898
C57 C -0.227175 0.326866 1.08946
C58 C -0.24805 0.271975 1.21536
C59 C -0.198706 0.243618 1.26896
C60 C -0.09559 0.235878 1.19878
C61 C -0.047361 0.224892 1.11216
C62 C -0.063148 0.211074 0.997707
C63 C -0.238576 0.209024 1.31756
C64 C -0.299605 0.228844 1.36283
C65 C -0.299543 0.271839 1.31135
C66 C -0.211302 0.38172 0.945276
H1 H 0.16789 0.456544 0.515751
H2 H 0.208227 0.448185 0.312905
H3 H 0.243217 0.402493 0.351192
H4 H 0.33402 0.439503 0.391168
H5 H 0.293757 0.484925 0.394796
H6 H 0.071736 0.432624 0.504852
H7 H -0.03487 0.41175 0.493342
H8 H -0.165088 0.336588 0.505511
H9 H 0.25935 0.391445 0.586203
H10 H 0.277052 0.48145 0.602493
H11 H 0.336077 0.445104 0.604372
H12 H -0.08354 0.287797 0.494714
H13 H 0.08336 0.253292 0.506817
H14 H 0.067459 0.187949 0.518118
H15 H -0.066567 0.170161 0.588079
H16 H -0.084659 0.188586 0.775784
H17 H 0.08116 0.198744 0.881621
H18 H 0.045815 0.114982 0.606716
H19 H -0.033047 0.100794 0.606349
H20 H -0.0372 0.10398 0.392827
H21 H 0.044327 0.104505 0.399062
H22 H -0.043616 0.172966 0.354397
H23 H 0.035588 0.169938 0.315038
H24 H 0.108552 0.32281 0.494646
H25 H 0.014865 0.528244 1.13087
H26 H 0.084358 0.561046 1.27275
H27 H 0.073643 0.522741 1.37806
H28 H -0.006619 0.561947 1.45938
H29 H -0.010161 0.592994 1.33371
H30 H 0.078748 0.493326 1.01519
H31 H 0.146709 0.459288 0.879206
H32 H 0.243426 0.372415 0.773864
H33 H -0.029019 0.478424 1.34158
H34 H -0.087589 0.55405 1.24051
H35 H -0.100867 0.533478 1.38283
H36 H 0.230914 0.347772 0.973638
H37 H 0.159695 0.346195 1.28127
H38 H 0.194677 0.287379 1.34284
H39 H 0.240184 0.237913 1.13254
H40 H 0.161091 0.219684 1.01728
H41 H 0.028749 0.240013 1.22986
H42 H 0.203871 0.20889 1.38102
H43 H 0.249369 0.183087 1.27561
H44 H 0.340664 0.219686 1.3307
H45 H 0.298715 0.232721 1.45919
H46 H 0.326415 0.282692 1.24228
H47 H 0.304787 0.299543 1.38513
H48 H 0.118318 0.410246 1.22862
H49 H -0.202121 0.461386 0.585092
H50 H -0.312967 0.477691 0.603272
H51 H -0.33326 0.426872 0.601523
H52 H -0.346169 0.434636 0.393699
H53 H -0.303725 0.47923 0.390141
H54 H -0.168787 0.462373 0.772983
H55 H -0.129243 0.468049 0.97261
H56 H -0.091206 0.429647 1.28042
H57 H -0.245558 0.378255 0.515807
H58 H -0.209137 0.446468 0.350012
H59 H -0.254298 0.40452 0.312836
H60 H -0.157531 0.374828 1.22882
H61 H -0.250383 0.311101 1.01612
H62 H -0.265329 0.258246 1.13251
H63 H -0.175863 0.259458 1.34304
H64 H -0.078658 0.249404 1.2818
H65 H -0.111902 0.208278 0.975147
H66 H -0.247883 0.188423 1.24418
H67 H -0.214155 0.192384 1.3869
H68 H -0.301504 0.229461 1.46021
H69 H -0.340253 0.21208 1.33267
H70 H -0.287075 0.293625 1.37977
H71 H -0.344465 0.28067 1.27459
H72 H -0.238424 0.365624 0.879651

#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                   22.551900
_cell_length_b                   16.950600
_cell_length_c                   11.218400
_cell_angle_alpha                90
_cell_angle_beta                 96.350100
_cell_angle_gamma                90
_cell_volume                     4262.13
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.844255 0.191863 0.335527
N2 N 0.592199 0.004384 0.280096
N3 N 0.841016 -0.190764 0.331221
N4 N 0.890588 -0.275847 0.566242
N5 N 0.715368 0.276756 1.01455
N6 N 0.875115 0.288798 0.568728
N7 N 0.96957 0.094476 1.05041
N8 N 0.966251 -0.088332 1.06342
N9 N 0.513267 -0.010609 0.488692
N10 N 0.593882 0.189449 0.972469
N11 N 0.601245 -0.192959 0.985053
N12 N 0.719361 -0.287893 0.99386
C1 C 0.855633 0.276449 0.346571
C2 C 0.885954 0.310234 0.240399
C3 C 0.919528 0.385622 0.29088
C4 C 0.79031 0.166538 0.330249
C5 C 0.774786 0.082261 0.323059
C6 C 0.714745 0.059692 0.309946
C7 C 0.698678 -0.020688 0.305791
C8 C 0.635672 -0.044985 0.295188
C9 C 0.901428 0.29589 0.456094
C10 C 0.919927 0.381409 0.429836
C11 C 0.743466 -0.07815 0.314756
C12 C 0.804124 -0.056404 0.328038
C13 C 0.851524 -0.116372 0.340706
C14 C 0.890716 -0.246284 0.348682
C15 C 0.88112 -0.308878 0.44546
C16 C 0.849222 -0.282391 0.63589
C17 C 0.854231 -0.248776 0.757489
C18 C 0.903307 -0.201405 0.800589
C19 C 0.927542 -0.372884 0.423443
C20 C 0.930167 -0.373266 0.285128
C21 C 0.896635 -0.297438 0.236504
C22 C 0.819367 0.023677 0.332026
C23 C 0.655978 0.308818 1.02357
C24 C 0.656022 0.373687 1.12057
C25 C 0.591675 0.373102 1.15933
C26 C 0.738189 0.282957 0.914876
C27 C 0.796975 0.250396 0.896529
C28 C 0.82035 0.263807 0.787872
C29 C 0.875922 0.231716 0.766975
C30 C 0.90019 0.243939 0.651999
C31 C 0.613368 0.245849 1.06703
C32 C 0.561531 0.29647 1.10478
C33 C 0.907734 0.186076 0.856223
C34 C 0.884818 0.17205 0.966099
C35 C 0.917206 0.122462 1.05926
C36 C 0.997612 0.043665 1.14547
C37 C 1.01715 -0.036433 1.09565
C38 C 0.957999 -0.117311 0.956923
C39 C 0.907051 -0.168168 0.915356
C40 C 0.861037 -0.182461 0.987992
C41 C 1.06042 -0.069011 1.20047
C42 C 1.09328 0.004827 1.2584
C43 C 1.05705 0.077717 1.20617
C44 C 0.829591 0.204309 0.985517
C45 C 0.495689 0.017461 0.366875
C46 C 0.43023 -0.003029 0.321438
C47 C 0.427718 -0.003666 0.181977
C48 C 0.530231 0.039605 0.57151
C49 C 0.550313 0.016507 0.695773
C50 C 0.564477 0.074889 0.782505
C51 C 0.585214 0.054378 0.901527
C52 C 0.601709 0.11528 0.992629
C53 C 0.531024 -0.024554 0.274377
C54 C 0.493864 -0.005122 0.153679
C55 C 0.591546 -0.025351 0.932655
C56 C 0.577542 -0.084824 0.846466
C57 C 0.585605 -0.168753 0.877465
C58 C 0.610056 -0.277167 1.00709
C59 C 0.672641 -0.294747 1.07356
C60 C 0.76399 -0.241835 1.02304
C61 C 0.812064 -0.229413 0.946483
C62 C 0.808943 -0.262511 0.830718
C63 C 0.665733 -0.379912 1.11957
C64 C 0.600203 -0.385076 1.15119
C65 C 0.567678 -0.310838 1.09392
C66 C 0.556956 -0.063477 0.728595
H1 H 0.814386 0.309623 0.357361
H2 H 0.853521 0.322244 0.162532
H3 H 0.917184 0.265826 0.213325
H4 H 0.964945 0.38707 0.265044
H5 H 0.897251 0.439415 0.255332
H6 H 0.752418 0.207262 0.332073
H7 H 0.679458 0.103478 0.303873
H8 H 0.627851 -0.108784 0.302271
H9 H 0.939765 0.255652 0.45326
H10 H 0.88671 0.421479 0.4609
H11 H 0.963193 0.396667 0.478353
H12 H 0.732388 -0.140523 0.312765
H13 H 0.897232 -0.09345 0.359885
H14 H 0.933288 -0.215923 0.376953
H15 H 0.835479 -0.332407 0.424991
H16 H 0.807217 -0.313457 0.607368
H17 H 0.937837 -0.190919 0.742322
H18 H 0.970587 -0.35563 0.471454
H19 H 0.915697 -0.430304 0.458582
H20 H 0.909082 -0.426143 0.243416
H21 H 0.976509 -0.3733 0.264457
H22 H 0.851622 -0.311468 0.194617
H23 H 0.919632 -0.265904 0.170002
H24 H 0.865747 0.042139 0.343083
H25 H 0.635292 0.331327 0.936441
H26 H 0.668853 0.431129 1.08696
H27 H 0.689187 0.357809 1.19562
H28 H 0.593184 0.373476 1.25731
H29 H 0.566394 0.425346 1.1266
H30 H 0.714316 0.312805 0.836784
H31 H 0.796002 0.298532 0.717396
H32 H 0.941526 0.211629 0.640938
H33 H 0.637083 0.216429 1.14622
H34 H 0.531029 0.309641 1.02424
H35 H 0.535993 0.264929 1.16718
H36 H 0.950401 0.160052 0.842134
H37 H 0.893454 0.109975 1.13766
H38 H 0.967075 0.03085 1.21352
H39 H 1.04146 -0.023776 1.01759
H40 H 0.989005 -0.104822 0.890075
H41 H 0.864378 -0.155635 1.07631
H42 H 1.03401 -0.098376 1.26384
H43 H 1.09092 -0.113017 1.16991
H44 H 1.13946 0.007741 1.23692
H45 H 1.09521 0.002569 1.35632
H46 H 1.07982 0.10745 1.13738
H47 H 1.04963 0.121702 1.27437
H48 H 0.810586 0.193968 1.06889
H49 H 0.50328 0.081507 0.358774
H50 H 0.398875 0.038715 0.354623
H51 H 0.420292 -0.061521 0.355884
H52 H 0.402964 -0.055111 0.14424
H53 H 0.404649 0.048602 0.142509
H54 H 0.530927 0.103284 0.55301
H55 H 0.560239 0.137008 0.759534
H56 H 0.621899 0.093348 1.08004
H57 H 0.529552 -0.088572 0.292413
H58 H 0.507855 0.052892 0.123869
H59 H 0.501776 -0.047758 0.083928
H60 H 0.607874 -0.042803 1.02348
H61 H 0.577917 -0.210179 0.801814
H62 H 0.605735 -0.31125 0.922735
H63 H 0.679972 -0.25344 1.14988
H64 H 0.768163 -0.208328 1.10754
H65 H 0.770423 -0.298256 0.799591
H66 H 0.67327 -0.420793 1.04706
H67 H 0.698829 -0.393364 1.19572
H68 H 0.598513 -0.385848 1.24835
H69 H 0.578923 -0.439614 1.11577
H70 H 0.561868 -0.265888 1.16189
H71 H 0.523531 -0.324078 1.04772
H72 H 0.546304 -0.108015 0.660012

#END

data_frm_0006
_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                   17.206800
_cell_length_b                   21.470100
_cell_length_c                   21.611300
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7983.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.421623 0.653935 0.176844
N2 N 0.4075 0.352292 0.17169
N3 N 0.72445 0.492295 0.255324
N4 N 0.777453 0.500379 0.392337
N5 N 0.123258 0.572719 0.483935
N6 N 0.317352 0.720941 0.273214
N7 N 0.436898 0.722887 0.557723
N8 N 0.57721 0.644041 0.602509
N9 N 0.321215 0.275335 0.271971
N10 N 0.11722 0.428642 0.473251
N11 N 0.423701 0.276452 0.560737
N12 N 0.579206 0.342012 0.593312
C1 C 0.359973 0.699127 0.165201
C2 C 0.376267 0.740384 0.107944
C3 C 0.329086 0.80136 0.119182
C4 C 0.40546 0.5955 0.175859
C5 C 0.463196 0.546755 0.18904
C6 C 0.442254 0.484057 0.183194
C7 C 0.495874 0.436437 0.197009
C8 C 0.473735 0.370394 0.192563
C9 C 0.353422 0.747576 0.218141
C10 C 0.303748 0.799576 0.18844
C11 C 0.570737 0.45238 0.216673
C12 C 0.592726 0.515269 0.222816
C13 C 0.670616 0.532466 0.245006
C14 C 0.799394 0.51337 0.279093
C15 C 0.822333 0.478601 0.339253
C16 C 0.739479 0.460704 0.425106
C17 C 0.690874 0.478764 0.47816
C18 C 0.678248 0.54191 0.492753
C19 C 0.909979 0.493349 0.345163
C20 C 0.940935 0.495913 0.277396
C21 C 0.867541 0.497717 0.235133
C22 C 0.538804 0.562034 0.208929
C23 C 0.054724 0.533216 0.47748
C24 C -0.017033 0.559907 0.511488
C25 C -0.069248 0.502369 0.526219
C26 C 0.154931 0.595854 0.435191
C27 C 0.225385 0.634632 0.43712
C28 C 0.253579 0.661288 0.382472
C29 C 0.321963 0.697411 0.382827
C30 C 0.35304 0.724373 0.32538
C31 C 0.066186 0.469106 0.509199
C32 C -0.017862 0.443934 0.51347
C33 C 0.361701 0.706488 0.438578
C34 C 0.334059 0.680001 0.493995
C35 C 0.376511 0.687948 0.552532
C36 C 0.476915 0.726463 0.617164
C37 C 0.564523 0.710721 0.610932
C38 C 0.616719 0.624987 0.555683
C39 C 0.6305 0.558712 0.542441
C40 C 0.59483 0.511689 0.577999
C41 C 0.598561 0.735371 0.672376
C42 C 0.550568 0.795052 0.687543
C43 C 0.478389 0.79325 0.643949
C44 C 0.266078 0.644249 0.492892
C45 C 0.312117 0.271704 0.204908
C46 C 0.292499 0.205157 0.182354
C47 C 0.32033 0.203045 0.113706
C48 C 0.2758 0.311016 0.303282
C49 C 0.282175 0.318936 0.370663
C50 C 0.227506 0.355498 0.401977
C51 C 0.233378 0.365083 0.466288
C52 C 0.177407 0.404772 0.499376
C53 C 0.389287 0.285935 0.170741
C54 C 0.373232 0.261304 0.104693
C55 C 0.294654 0.337544 0.498887
C56 C 0.350194 0.300656 0.468084
C57 C 0.416046 0.272913 0.501619
C58 C 0.492158 0.249287 0.589976
C59 C 0.535666 0.297427 0.63072
C60 C 0.567453 0.400703 0.601041
C61 C 0.606862 0.448806 0.564097
C62 C 0.65514 0.432613 0.513937
C63 C 0.588978 0.255816 0.670859
C64 C 0.541068 0.195352 0.68296
C65 C 0.471447 0.197409 0.636853
C66 C 0.343519 0.291554 0.40417
H1 H 0.30276 0.676203 0.160635
H2 H 0.360466 0.716759 0.064864
H3 H 0.438852 0.74978 0.106172
H4 H 0.364803 0.8424 0.109323
H5 H 0.278287 0.803985 0.088787
H6 H 0.346452 0.578714 0.165516
H7 H 0.384253 0.470892 0.168504
H8 H 0.517552 0.336951 0.208973
H9 H 0.412584 0.764961 0.227905
H10 H 0.242388 0.786601 0.192951
H11 H 0.311493 0.844231 0.212085
H12 H 0.613054 0.416652 0.228099
H13 H 0.680088 0.582556 0.252768
H14 H 0.798874 0.563723 0.289538
H15 H 0.813663 0.428328 0.330988
H16 H 0.740985 0.410563 0.414721
H17 H 0.705991 0.577117 0.464278
H18 H 0.9161 0.538626 0.36812
H19 H 0.940087 0.458898 0.373753
H20 H 0.977052 0.455352 0.266592
H21 H 0.977392 0.537146 0.270454
H22 H 0.856235 0.452009 0.214373
H23 H 0.872288 0.531428 0.197361
H24 H 0.553975 0.610882 0.213681
H25 H 0.040648 0.524421 0.42844
H26 H -0.046791 0.595241 0.483718
H27 H 0.002943 0.582585 0.554062
H28 H -0.088923 0.503597 0.574422
H29 H -0.12149 0.501678 0.497323
H30 H 0.130933 0.587244 0.388814
H31 H 0.223782 0.654247 0.338781
H32 H 0.409678 0.747733 0.329642
H33 H 0.089512 0.477753 0.556011
H34 H -0.032678 0.422512 0.468968
H35 H -0.023486 0.407973 0.549057
H36 H 0.414898 0.733646 0.440101
H37 H 0.353621 0.661435 0.59208
H38 H 0.451756 0.693821 0.651215
H39 H 0.587578 0.7378 0.571553
H40 H 0.642222 0.657906 0.522313
H41 H 0.557414 0.525554 0.615998
H42 H 0.590387 0.699529 0.707914
H43 H 0.66106 0.744297 0.66876
H44 H 0.584736 0.837352 0.67957
H45 H 0.533288 0.795552 0.736325
H46 H 0.484881 0.826006 0.605415
H47 H 0.424068 0.804721 0.667681
H48 H 0.243753 0.622835 0.534761
H49 H 0.268153 0.305049 0.187926
H50 H 0.230662 0.194521 0.187671
H51 H 0.324923 0.171945 0.210958
H52 H 0.351936 0.159802 0.104304
H53 H 0.27102 0.204351 0.081661
H54 H 0.229518 0.338113 0.280783
H55 H 0.179978 0.377582 0.377266
H56 H 0.190625 0.413366 0.548405
H57 H 0.435395 0.258004 0.193031
H58 H 0.343033 0.297903 0.078751
H59 H 0.427162 0.250837 0.079939
H60 H 0.300914 0.344552 0.548376
H61 H 0.459418 0.249104 0.472629
H62 H 0.533845 0.231545 0.555385
H63 H 0.49199 0.320867 0.660044
H64 H 0.526094 0.418088 0.635808
H65 H 0.663339 0.383629 0.503505
H66 H 0.641819 0.245747 0.644352
H67 H 0.606745 0.27943 0.713456
H68 H 0.520255 0.19325 0.730788
H69 H 0.577052 0.153906 0.675584
H70 H 0.41752 0.21071 0.660384
H71 H 0.461004 0.152813 0.613859
H72 H 0.385837 0.263797 0.37911

#END

data_frm_0007
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_Int_Tables_number      20
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 -x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2+x,1/2-y,-z
7 -x,y,1/2-z
8 1/2-x,1/2-y,1/2+z
_cell_length_a                   11.195100
_cell_length_b                   27.841300
_cell_length_c                   53.121800
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16557.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.323319 0.788012 0.777223
N2 N 0.309011 0.667954 0.88173
N3 N 0.786954 0.66588 0.81279
N4 N 1.01476 0.723564 0.826693
N5 N 0.334282 1.01184 0.88795
N6 N 0.311209 0.89907 0.781302
N7 N 0.796126 1.0098 0.81425
N8 N 1.02115 0.95601 0.833466
N9 N 0.32751 0.717064 0.934028
N10 N 0.318443 0.949979 0.936437
N11 N 0.796987 0.835188 0.969821
N12 N 1.02144 0.82849 0.935692
C1 C 0.233764 0.820104 0.766476
C2 C 0.183565 0.80163 0.741116
C3 C 0.138393 0.847378 0.727107
C4 C 0.304382 0.769094 0.798935
C5 C 0.391177 0.73764 0.811593
C6 C 0.360782 0.716007 0.834488
C7 C 0.443351 0.68666 0.847312
C8 C 0.413278 0.66479 0.871713
C9 C 0.287888 0.869445 0.759183
C10 C 0.190919 0.890991 0.741829
C11 C 0.556628 0.679193 0.836904
C12 C 0.588635 0.700725 0.81388
C13 C 0.708556 0.694114 0.803128
C14 C 0.905112 0.662612 0.801274
C15 C 1.00585 0.672555 0.820606
C16 C 1.00944 0.736898 0.849842
C17 C 1.01394 0.787586 0.85761
C18 C 1.01436 0.824809 0.839641
C19 C 1.1181 0.653308 0.806971
C20 C 1.0741 0.608972 0.791619
C21 C 0.934982 0.611334 0.792055
C22 C 0.505643 0.729776 0.801373
C23 C 0.245137 1.01464 0.907936
C24 C 0.198655 1.06635 0.912127
C25 C 0.155095 1.06763 0.940025
C26 C 0.313333 0.985517 0.868555
C27 C 0.399381 0.97946 0.847866
C28 C 0.367076 0.952591 0.826673
C29 C 0.44882 0.9453 0.806864
C30 C 0.416618 0.916179 0.78479
C31 C 0.298853 1.00158 0.933955
C32 C 0.203458 1.02077 0.952451
C33 C 0.563227 0.965244 0.808553
C34 C 0.597125 0.99239 0.829756
C35 C 0.718183 1.01247 0.831993
C36 C 0.915461 1.02936 0.818418
C37 C 1.01399 0.991455 0.813285
C38 C 1.0132 0.911099 0.828062
C39 C 1.01589 0.872951 0.847201
C40 C 1.0169 0.884029 0.873086
C41 C 1.12791 1.0225 0.81117
C42 C 1.08651 1.07004 0.798332
C43 C 0.947376 1.06986 0.799659
C44 C 0.514954 0.999314 0.849268
C45 C 0.236283 0.683518 0.92528
C46 C 0.187582 0.651174 0.946614
C47 C 0.138902 0.605505 0.933073
C48 C 0.309252 0.762494 0.931815
C49 C 0.397462 0.798819 0.939443
C50 C 0.368037 0.847592 0.937938
C51 C 0.451905 0.883147 0.944534
C52 C 0.42296 0.934528 0.942385
C53 C 0.287891 0.646521 0.906392
C54 C 0.190125 0.607264 0.905792
C55 C 0.565602 0.869244 0.952695
C56 C 0.596686 0.82033 0.954299
C57 C 0.717024 0.80536 0.962186
C58 C 0.915299 0.817363 0.976518
C59 C 1.01512 0.844047 0.9619
C60 C 1.0148 0.860038 0.918038
C61 C 1.01659 0.84747 0.891144
C62 C 1.01512 0.799149 0.883238
C63 C 1.12869 0.830971 0.976993
C64 C 1.08724 0.82832 1.005
C65 C 0.948054 0.827558 1.00431
C66 C 0.512325 0.78543 0.947683
H1 H 0.160046 0.826928 0.779832
H2 H 0.113588 0.774692 0.743902
H3 H 0.256561 0.784298 0.73079
H4 H 0.168393 0.847289 0.707482
H5 H 0.040691 0.848974 0.726749
H6 H 0.221401 0.775965 0.809436
H7 H 0.273685 0.721741 0.842918
H8 H 0.486722 0.645693 0.881155
H9 H 0.370344 0.862465 0.748375
H10 H 0.12278 0.907912 0.753701
H11 H 0.227271 0.91889 0.729491
H12 H 0.622352 0.65705 0.846471
H13 H 0.727781 0.715355 0.786129
H14 H 0.915519 0.688582 0.785717
H15 H 0.98699 0.650719 0.837496
H16 H 1.0003 0.710718 0.865241
H17 H 1.01264 0.815212 0.819846
H18 H 1.15164 0.681616 0.794483
H19 H 1.18965 0.644586 0.820242
H20 H 1.10585 0.575272 0.799876
H21 H 1.10849 0.610237 0.772323
H22 H 0.897827 0.585667 0.80561
H23 H 0.894443 0.603711 0.773748
H24 H 0.528173 0.747106 0.783683
H25 H 0.169663 0.990013 0.904461
H26 H 0.128492 1.07573 0.898658
H27 H 0.273069 1.09129 0.909125
H28 H 0.189125 1.09965 0.949641
H29 H 0.057556 1.06913 0.941201
H30 H 0.229101 0.965581 0.866532
H31 H 0.279023 0.936556 0.825173
H32 H 0.489274 0.909545 0.771285
H33 H 0.382779 1.02198 0.936117
H34 H 0.132893 0.993655 0.954148
H35 H 0.24038 1.02662 0.971271
H36 H 0.628353 0.959846 0.793668
H37 H 0.738789 1.02978 0.850091
H38 H 0.926923 1.04207 0.837969
H39 H 0.993789 0.974402 0.795008
H40 H 1.00298 0.898754 0.808491
H41 H 1.01696 0.921552 0.878616
H42 H 1.1617 1.02921 0.830217
H43 H 1.1986 1.00404 0.800706
H44 H 1.11688 1.07195 0.778756
H45 H 1.12413 1.10129 0.808038
H46 H 0.908042 1.06089 0.781363
H47 H 0.910033 1.10442 0.805511
H48 H 0.538866 1.01972 0.865932
H49 H 0.161983 0.702328 0.915798
H50 H 0.119767 0.669621 0.957872
H51 H 0.261905 0.642221 0.959204
H52 H 0.166985 0.57291 0.942973
H53 H 0.041048 0.605217 0.932725
H54 H 0.225736 0.776644 0.923836
H55 H 0.28052 0.858961 0.931453
H56 H 0.497379 0.959333 0.946028
H57 H 0.370974 0.631984 0.914639
H58 H 0.121575 0.618263 0.892224
H59 H 0.225732 0.572709 0.899464
H60 H 0.63225 0.895892 0.95771
H61 H 0.735228 0.766601 0.960912
H62 H 0.924577 0.778672 0.972418
H63 H 0.996956 0.882935 0.963382
H64 H 1.00613 0.898561 0.922247
H65 H 1.01394 0.771255 0.897502
H66 H 1.16086 0.796003 0.970376
H67 H 1.20043 0.857014 0.97392
H68 H 1.11955 0.85916 1.01582
H69 H 1.12297 0.796093 1.01414
H70 H 0.91089 0.862629 1.00945
H71 H 0.90923 0.800901 1.01702
H72 H 0.534085 0.747462 0.94853

#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                   16.166800
_cell_length_b                   21.626900
_cell_length_c                   14.522600
_cell_angle_alpha                90
_cell_angle_beta                 129.703000
_cell_angle_gamma                90
_cell_volume                     3906.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.301121 0.223648 0.433014
N2 N -0.13932 0.078016 0.020423
N3 N 0.123861 0.221619 -0.113058
N4 N 0.261958 0.152867 -0.160407
N5 N 0.491136 -0.155647 0.619992
N6 N 0.495165 0.143987 0.633815
N7 N 0.759921 -0.001795 0.504632
N8 N 0.680036 -0.010462 0.245779
N9 N -0.150887 -0.065023 -0.001585
N10 N 0.272954 -0.219194 0.422407
N11 N 0.117673 -0.221434 -0.114316
N12 N 0.234286 -0.146591 -0.184024
C1 C 0.359059 0.226881 0.561471
C2 C 0.363708 0.293208 0.604531
C3 C 0.46528 0.294212 0.739697
C4 C 0.216584 0.189706 0.367058
C5 C 0.155169 0.182039 0.237589
C6 C 0.060159 0.147409 0.170692
C7 C 0.001217 0.138084 0.047066
C8 C -0.097256 0.100374 -0.023364
C9 C 0.479566 0.210303 0.635522
C10 C 0.529622 0.234417 0.761668
C11 C 0.038505 0.163937 -0.008725
C12 C 0.134018 0.198897 0.057353
C13 C 0.17536 0.224885 0.000132
C14 C 0.172477 0.247091 -0.161773
C15 C 0.177677 0.198574 -0.236515
C16 C 0.237731 0.095057 -0.177995
C17 C 0.316826 0.046012 -0.103285
C18 C 0.422708 0.060453 -0.001069
C19 C 0.199528 0.238873 -0.306921
C20 C 0.137399 0.300389 -0.333659
C21 C 0.104323 0.299294 -0.25365
C22 C 0.191672 0.207743 0.180072
C23 C 0.431867 -0.199167 0.635466
C24 C 0.506785 -0.240754 0.747
C25 C 0.440494 -0.300579 0.719382
C26 C 0.476712 -0.097273 0.621152
C27 C 0.530553 -0.050145 0.602779
C28 C 0.515825 0.01252 0.612678
C29 C 0.564452 0.058602 0.592743
C30 C 0.547376 0.124587 0.600173
C31 C 0.368425 -0.246742 0.531848
C32 C 0.340924 -0.297537 0.583476
C33 C 0.627967 0.041137 0.562796
C34 C 0.643617 -0.021742 0.552506
C35 C 0.707965 -0.040547 0.518054
C36 C 0.818925 -0.024322 0.46646
C37 C 0.785194 0.009921 0.35323
C38 C 0.605918 0.029907 0.178939
C39 C 0.49673 0.013529 0.071061
C40 C 0.464371 -0.048732 0.040569
C41 C 0.876941 -0.006553 0.351107
C42 C 0.980403 -0.009242 0.485181
C43 C 0.940783 -0.010607 0.558846
C44 C 0.594791 -0.066962 0.572575
C45 C -0.218989 -0.024034 0.004534
C46 C -0.335446 -0.048307 -0.06876
C47 C -0.404976 0.010263 -0.098838
C48 C -0.067044 -0.089227 0.09537
C49 C 0.007724 -0.129583 0.09815
C50 C 0.093383 -0.157309 0.20599
C51 C 0.167688 -0.194953 0.211738
C52 C 0.259613 -0.222995 0.32528
C53 C -0.235162 0.039408 -0.054646
C54 C -0.332284 0.066766 -0.07107
C55 C 0.155082 -0.204526 0.108101
C56 C 0.069404 -0.176916 -0.001094
C57 C 0.057118 -0.185299 -0.109795
C58 C 0.102027 -0.22543 -0.224793
C59 C 0.207654 -0.212333 -0.202912
C60 C 0.327166 -0.129106 -0.088835
C61 C 0.35956 -0.063786 -0.060685
C62 C 0.285937 -0.016007 -0.132479
C63 C 0.182291 -0.237226 -0.318414
C64 C 0.109028 -0.294779 -0.354586
C65 C 0.072471 -0.291475 -0.278019
C66 C -0.003785 -0.139678 -0.005345
H1 H 0.324907 0.194754 0.588618
H2 H 0.289728 0.305195 0.588654
H3 H 0.371999 0.325607 0.552812
H4 H 0.513255 0.335783 0.760978
H5 H 0.4433 0.294904 0.797066
H6 H 0.185967 0.163734 0.404925
H7 H 0.030592 0.126603 0.212741
H8 H -0.13267 0.091792 -0.116763
H9 H 0.51051 0.237009 0.598366
H10 H 0.518666 0.198943 0.806976
H11 H 0.616106 0.24249 0.816253
H12 H -0.004832 0.157099 -0.10367
H13 H 0.254605 0.24731 0.061041
H14 H 0.255218 0.263509 -0.090168
H15 H 0.097643 0.176753 -0.298513
H16 H 0.155288 0.079108 -0.250355
H17 H 0.445115 0.108796 0.020722
H18 H 0.28637 0.247023 -0.249744
H19 H 0.174949 0.215497 -0.387826
H20 H 0.066398 0.304056 -0.428415
H21 H 0.18837 0.340345 -0.312967
H22 H 0.019241 0.287204 -0.306101
H23 H 0.117123 0.343573 -0.2098
H24 H 0.265966 0.234102 0.23338
H25 H 0.37361 -0.175265 0.638949
H26 H 0.533385 -0.217382 0.828768
H27 H 0.578655 -0.251052 0.757219
H28 H 0.488952 -0.341902 0.740285
H29 H 0.415213 -0.303127 0.773497
H30 H 0.421822 -0.079378 0.635152
H31 H 0.466078 0.026828 0.634862
H32 H 0.581887 0.156892 0.574242
H33 H 0.423807 -0.265222 0.518588
H34 H 0.268743 -0.283098 0.569728
H35 H 0.322856 -0.34174 0.537416
H36 H 0.665605 0.075671 0.545899
H37 H 0.708311 -0.090384 0.503213
H38 H 0.805345 -0.074224 0.44547
H39 H 0.785811 0.059979 0.368671
H40 H 0.620533 0.079594 0.19996
H41 H 0.5225 -0.084525 0.098106
H42 H 0.859153 -0.051742 0.307875
H43 H 0.882808 0.026871 0.298855
H44 H 1.03208 0.030957 0.509794
H45 H 1.02822 -0.050284 0.502545
H46 H 0.951387 0.034494 0.59956
H47 H 0.982959 -0.044837 0.630966
H48 H 0.604674 -0.115756 0.564335
H49 H -0.184239 -0.015158 0.097966
H50 H -0.342205 -0.083445 -0.019655
H51 H -0.358328 -0.07011 -0.150294
H52 H -0.478249 0.009774 -0.192728
H53 H -0.430512 0.01211 -0.044855
H54 H -0.046416 -0.080476 0.182505
H55 H 0.104741 -0.149938 0.287359
H56 H 0.317609 -0.247346 0.322409
H57 H -0.257176 0.030337 -0.142767
H58 H -0.302097 0.089274 0.012889
H59 H -0.373933 0.102008 -0.141309
H60 H 0.211633 -0.232916 0.110198
H61 H -0.007236 -0.157937 -0.187852
H62 H 0.041245 -0.192021 -0.292363
H63 H 0.271803 -0.240212 -0.125074
H64 H 0.387576 -0.162674 -0.022128
H65 H 0.204742 -0.028512 -0.210136
H66 H 0.139617 -0.201028 -0.386906
H67 H 0.255679 -0.248031 -0.304561
H68 H 0.152405 -0.337899 -0.337198
H69 H 0.040008 -0.293962 -0.450537
H70 H 0.117089 -0.324521 -0.20373
H71 H -0.013162 -0.301118 -0.329734
H72 H -0.070083 -0.117374 -0.088012

#END

data_frm_0009
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_Int_Tables_number      20
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 -x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2+x,1/2-y,-z
7 -x,y,1/2-z
8 1/2-x,1/2-y,1/2+z
_cell_length_a                   11.164200
_cell_length_b                   27.858900
_cell_length_c                   53.290800
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16574.6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.175425 0.896173 0.777092
N2 N 0.187724 1.01624 0.881242
N3 N -0.291686 1.01685 0.812556
N4 N -0.519025 0.958538 0.826446
N5 N 0.16876 0.67251 0.887486
N6 N 0.189633 0.78522 0.781165
N7 N -0.294511 0.673136 0.814063
N8 N -0.521119 0.726224 0.833228
N9 N 0.170161 0.96713 0.933389
N10 N 0.183572 0.734401 0.93582
N11 N -0.298357 0.8477 0.969112
N12 N -0.523603 0.853713 0.935106
C1 C 0.265804 0.864365 0.766372
C2 C 0.315763 0.882966 0.741085
C3 C 0.36188 0.837374 0.727124
C4 C 0.194104 0.915146 0.798726
C5 C 0.106509 0.946327 0.811349
C6 C 0.136619 0.968044 0.834161
C7 C 0.053307 0.997137 0.846949
C8 C 0.083091 1.01909 0.871272
C9 C 0.212435 0.814901 0.75911
C10 C 0.310045 0.793634 0.741803
C11 C -0.06044 1.00425 0.83658
C12 C -0.092172 0.982631 0.81364
C13 C -0.212562 0.988876 0.802919
C14 C -0.41025 1.01976 0.801094
C15 C -0.511053 1.00953 0.820369
C16 C -0.513415 0.945237 0.84952
C17 C -0.516968 0.894569 0.857272
C18 C -0.516736 0.857368 0.839369
C19 C -0.623981 1.02843 0.80678
C20 C -0.580712 1.07286 0.791465
C21 C -0.44117 1.07092 0.79189
C22 C -0.008436 0.953835 0.801167
C23 C 0.258228 0.669992 0.907413
C24 C 0.305807 0.618451 0.911593
C25 C 0.349562 0.617305 0.939394
C26 C 0.189246 0.698862 0.868147
C27 C 0.102815 0.704659 0.847536
C28 C 0.134678 0.731592 0.826404
C29 C 0.052544 0.738624 0.80666
C30 C 0.084253 0.767819 0.78465
C31 C 0.204176 0.68289 0.933343
C32 C 0.300211 0.664001 0.951787
C33 C -0.061811 0.718347 0.808354
C34 C -0.095257 0.691128 0.829496
C35 C -0.216278 0.670709 0.831746
C36 C -0.413813 0.653241 0.818217
C37 C -0.513324 0.690819 0.813109
C38 C -0.513997 0.771128 0.827823
C39 C -0.51736 0.809244 0.846903
C40 C -0.518133 0.798193 0.872705
C41 C -0.626981 0.659444 0.811013
C42 C -0.584611 0.612061 0.798219
C43 C -0.445089 0.612655 0.799532
C44 C -0.012706 0.684462 0.848944
C45 C 0.261003 1.00092 0.924661
C46 C 0.309289 1.0334 0.945923
C47 C 0.357225 1.07917 0.932401
C48 C 0.189311 0.921779 0.931189
C49 C 0.101548 0.885218 0.938801
C50 C 0.13195 0.836562 0.937305
C51 C 0.048515 0.80078 0.943888
C52 C 0.078493 0.749526 0.941751
C53 C 0.208537 1.03773 0.905826
C54 C 0.305849 1.07725 0.905217
C55 C -0.065735 0.814339 0.952025
C56 C -0.097806 0.863136 0.95363
C57 C -0.218735 0.877744 0.961495
C58 C -0.417312 0.865161 0.975801
C59 C -0.516935 0.83819 0.96123
C60 C -0.516395 0.822197 0.917514
C61 C -0.518468 0.834739 0.890707
C62 C -0.517897 0.883021 0.882818
C63 C -0.631033 0.850927 0.976296
C64 C -0.589477 0.853711 1.00421
C65 C -0.449917 0.85489 1.00351
C66 C -0.013869 0.898253 0.947028
H1 H 0.339874 0.857767 0.779686
H2 H 0.385434 0.910098 0.743858
H3 H 0.242224 0.900066 0.730791
H4 H 0.331767 0.837365 0.707568
H5 H 0.459878 0.836072 0.726754
H6 H 0.277455 0.908527 0.809182
H7 H 0.22407 0.96258 0.842561
H8 H 0.00911 1.03796 0.88068
H9 H 0.129607 0.821618 0.748338
H10 H 0.378694 0.776937 0.753639
H11 H 0.274088 0.765648 0.729516
H12 H -0.12675 1.02618 0.846121
H13 H -0.231487 0.967583 0.785983
H14 H -0.42023 0.993771 0.785584
H15 H -0.492513 1.03142 0.837206
H16 H -0.504709 0.97143 0.864862
H17 H -0.515209 0.866952 0.819627
H18 H -0.657119 1.00003 0.794344
H19 H -0.695869 1.03694 0.820017
H20 H -0.613164 1.10645 0.799704
H21 H -0.615206 1.07148 0.772247
H22 H -0.404367 1.09668 0.805401
H23 H -0.400685 1.07865 0.773637
H24 H -0.030743 0.936443 0.783542
H25 H 0.333451 0.694816 0.903935
H26 H 0.376315 0.609274 0.89815
H27 H 0.231644 0.593307 0.908606
H28 H 0.316043 0.585215 0.948988
H29 H 0.447392 0.616102 0.940563
H30 H 0.273344 0.719045 0.866125
H31 H 0.222674 0.747874 0.824903
H32 H 0.011253 0.774217 0.771198
H33 H 0.120394 0.66225 0.935503
H34 H 0.370476 0.691301 0.953454
H35 H 0.263336 0.658047 0.970542
H36 H -0.127239 0.723546 0.793525
H37 H -0.236587 0.653352 0.849782
H38 H -0.425031 0.640515 0.837708
H39 H -0.493407 0.70792 0.794886
H40 H -0.503995 0.783489 0.808313
H41 H -0.517484 0.760698 0.878223
H42 H -0.660707 0.652653 0.830003
H43 H -0.698226 0.677681 0.800589
H44 H -0.615056 0.61006 0.778702
H45 H -0.621743 0.580729 0.807894
H46 H -0.405838 0.621731 0.781289
H47 H -0.406994 0.578232 0.805365
H48 H -0.036277 0.664004 0.86555
H49 H 0.33585 0.982338 0.915203
H50 H 0.377641 1.01517 0.957137
H51 H 0.23461 1.04213 0.95847
H52 H 0.328485 1.11167 0.942266
H53 H 0.455337 1.07975 0.93206
H54 H 0.27331 0.907887 0.923227
H55 H 0.219906 0.825463 0.930831
H56 H 0.004335 0.724512 0.945386
H57 H 0.124972 1.05201 0.914055
H58 H 0.374773 1.06646 0.891696
H59 H 0.269487 1.11168 0.898909
H60 H -0.132052 0.787512 0.957038
H61 H -0.237708 0.916421 0.960221
H62 H -0.427342 0.903797 0.971708
H63 H -0.498 0.799385 0.962721
H64 H -0.506979 0.78372 0.921715
H65 H -0.517209 0.910908 0.89703
H66 H -0.663965 0.885771 0.96969
H67 H -0.702491 0.82468 0.973228
H68 H -0.621291 0.822799 1.01499
H69 H -0.625886 0.885815 1.01332
H70 H -0.412003 0.819951 1.00863
H71 H -0.411467 0.881653 1.01617
H72 H -0.036391 0.936131 0.947858

#END

data_frm_0010
_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                   19.321000
_cell_length_b                   12.958300
_cell_length_c                   33.733600
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8445.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.015281 0.883977 0.179407
N2 N 0.15929 1.31672 0.129571
N3 N 0.039793 1.01034 -0.006116
N4 N -0.097216 1.05348 -0.051159
N5 N -0.285071 1.32818 0.25576
N6 N -0.12294 0.897165 0.225943
N7 N -0.399669 1.00317 0.125126
N8 N -0.394976 1.07229 0.037085
N9 N 0.085702 1.52797 0.139683
N10 N -0.207919 1.52968 0.232927
N11 N -0.196539 1.6461 0.046056
N12 N -0.245192 1.49523 -0.019768
C1 C 0.000218 0.843357 0.218826
C2 C 0.040357 0.742856 0.228052
C3 C -0.003762 0.686133 0.260037
C4 C 0.041906 0.974462 0.176069
C5 C 0.056691 1.02299 0.137569
C6 C 0.089748 1.11901 0.136436
C7 C 0.102996 1.16835 0.099985
C8 C 0.136083 1.27056 0.098558
C9 C -0.07634 0.808951 0.222741
C10 C -0.075223 0.742071 0.260676
C11 C 0.082826 1.12027 0.064698
C12 C 0.049476 1.02364 0.065329
C13 C 0.026451 0.97375 0.028466
C14 C 0.013091 0.957341 -0.041114
C15 C -0.029292 1.03093 -0.068016
C16 C -0.115448 1.14799 -0.046011
C17 C -0.181968 1.17766 -0.028112
C18 C -0.227228 1.10275 -0.012488
C19 C -0.033835 0.970102 -0.107366
C20 C 0.036285 0.911163 -0.110725
C21 C 0.071166 0.919962 -0.069189
C22 C 0.036679 0.975613 0.101769
C23 C -0.266675 1.41442 0.281517
C24 C -0.320176 1.43202 0.31496
C25 C -0.31323 1.54833 0.326257
C26 C -0.243632 1.25087 0.252971
C27 C -0.256942 1.16205 0.226894
C28 C -0.211513 1.07797 0.227338
C29 C -0.222197 0.993012 0.201978
C30 C -0.17382 0.905416 0.20157
C31 C -0.267813 1.51861 0.258926
C32 C -0.268369 1.59847 0.293006
C33 C -0.278918 0.993349 0.176211
C34 C -0.325145 1.07737 0.175412
C35 C -0.383905 1.07964 0.14771
C36 C -0.457525 1.01337 0.09759
C37 C -0.435654 0.988748 0.054384
C38 C -0.335135 1.05221 0.02228
C39 C -0.289687 1.13179 0.005303
C40 C -0.307086 1.23726 0.007536
C41 C -0.505895 0.973144 0.03335
C42 C -0.553469 0.920985 0.064859
C43 C -0.515449 0.933509 0.105344
C44 C -0.313844 1.16117 0.200765
C45 C 0.154196 1.49807 0.153871
C46 C 0.206031 1.58905 0.154025
C47 C 0.278912 1.53778 0.151387
C48 C 0.033241 1.51817 0.162876
C49 C -0.037843 1.54353 0.150724
C50 C -0.091594 1.53706 0.178439
C51 C -0.16039 1.55848 0.16733
C52 C -0.217505 1.54927 0.195956
C53 C 0.189362 1.41951 0.125679
C54 C 0.265935 1.42348 0.138993
C55 C -0.174694 1.58657 0.128124
C56 C -0.121231 1.59335 0.099868
C57 C -0.135961 1.62004 0.058325
C58 C -0.206959 1.66813 0.004088
C59 C -0.266332 1.60222 -0.013674
C60 C -0.281363 1.42218 -0.004314
C61 C -0.262708 1.31252 -0.007874
C62 C -0.2 1.28205 -0.025721
C63 C -0.282466 1.6587 -0.053
C64 C -0.271113 1.77549 -0.043856
C65 C -0.232119 1.77978 -0.003434
C66 C -0.053137 1.5719 0.111378
H1 H 0.010066 0.90154 0.242097
H2 H 0.093325 0.758833 0.237806
H3 H 0.043695 0.697505 0.20068
H4 H -0.009506 0.604318 0.252596
H5 H 0.020884 0.689587 0.289239
H6 H 0.054549 1.0214 0.202263
H7 H 0.105208 1.15775 0.163535
H8 H 0.139189 1.30613 0.069006
H9 H -0.088676 0.76076 0.196677
H10 H -0.079541 0.793519 0.286355
H11 H -0.119098 0.688718 0.261773
H12 H 0.091882 1.15688 0.036208
H13 H -0.003763 0.902451 0.032295
H14 H -0.020899 0.892185 -0.032961
H15 H 0.001586 1.1018 -0.072177
H16 H -0.081531 1.2124 -0.054606
H17 H -0.212228 1.02219 -0.014345
H18 H -0.077463 0.916265 -0.105276
H19 H -0.043838 1.02107 -0.132589
H20 H 0.069445 0.944591 -0.133714
H21 H 0.027581 0.830435 -0.118941
H22 H 0.112283 0.978276 -0.069268
H23 H 0.094068 0.847398 -0.059045
H24 H 0.010616 0.901477 0.103165
H25 H -0.214424 1.40494 0.294212
H26 H -0.311375 1.38012 0.340054
H27 H -0.371785 1.41503 0.303137
H28 H -0.364308 1.58477 0.328122
H29 H -0.288685 1.55809 0.355261
H30 H -0.195106 1.24761 0.269951
H31 H -0.166964 1.07693 0.24692
H32 H -0.183608 0.846718 0.178693
H33 H -0.316863 1.52241 0.242209
H34 H -0.214903 1.60998 0.302937
H35 H -0.288102 1.67337 0.283199
H36 H -0.288049 0.929341 0.156106
H37 H -0.413651 1.15198 0.147182
H38 H -0.479108 1.09231 0.097835
H39 H -0.406323 0.915631 0.054903
H40 H -0.314358 0.973117 0.021808
H41 H -0.355403 1.25849 0.021754
H42 H -0.525883 1.0491 0.024769
H43 H -0.500488 0.927417 0.00622
H44 H -0.561846 0.839248 0.05808
H45 H -0.604549 0.957603 0.065367
H46 H -0.491173 0.860986 0.114607
H47 H -0.549865 0.958073 0.129324
H48 H -0.348255 1.22736 0.200581
H49 H 0.151699 1.46236 0.183562
H50 H 0.199759 1.63788 0.180245
H51 H 0.195654 1.63709 0.127942
H52 H 0.311477 1.57807 0.12979
H53 H 0.305989 1.54139 0.179885
H54 H 0.038986 1.48926 0.193339
H55 H -0.081407 1.51458 0.208881
H56 H -0.269724 1.55945 0.183624
H57 H 0.1842 1.44956 0.095166
H58 H 0.272261 1.37108 0.164249
H59 H 0.300869 1.39708 0.115558
H60 H -0.227301 1.6027 0.11869
H61 H -0.091542 1.61532 0.037998
H62 H -0.159866 1.65232 -0.013423
H63 H -0.310936 1.60779 0.006681
H64 H -0.328427 1.43843 0.012941
H65 H -0.16594 1.34147 -0.037235
H66 H -0.246051 1.63124 -0.075565
H67 H -0.33475 1.64148 -0.063596
H68 H -0.320377 1.81699 -0.042035
H69 H -0.241009 1.81225 -0.067486
H70 H -0.267136 1.80141 0.020727
H71 H -0.189182 1.83476 -0.003366
H72 H -0.010948 1.57564 0.090168

#END
