
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_Molecule Name
_cell_length_a                   1
_cell_length_b                   1
_cell_length_c                   1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 19.8595 8.6659 84.2161
C2 C 19.6339 9.8401 83.4903
C3 C 19.0906 9.7584 82.2149
C4 C 18.7648 8.544 81.6345
C5 C 18.9959 7.3721 82.357
C6 C 19.5448 7.4487 83.6318
O7 O 18.6646 6.1831 81.7381
C8 C 18.201 8.5185 80.2358
C9 C 19.306 8.185 79.2699
C10 C 20.2712 9.1365 78.9095
C11 C 21.3894 8.7214 78.1971
C12 C 21.5417 7.4151 77.7517
C13 C 20.4905 6.5262 77.9529
C14 C 19.4143 6.9123 78.7445
O15 O 20.4837 5.24 77.408
C16 C 22.8275 7.0023 77.0786
C17 C 24.0613 7.3425 77.8808
C18 C 24.7064 8.5764 77.7633
C19 C 25.8738 8.8101 78.4786
C20 C 26.4494 7.8316 79.2727
C21 C 25.8308 6.5795 79.3526
C22 C 24.6296 6.3704 78.6897
O23 O 26.4978 5.612 80.0722
C24 C 27.7114 8.118 80.0473
C25 C 23.997 7.5459 85.992
C26 C 22.6079 7.527 85.9732
C27 C 21.9126 8.6989 85.6624
C28 C 22.6296 9.8604 85.4241
C29 C 24.017 9.8832 85.4724
C30 C 24.7175 8.6984 85.7197
O31 O 24.7561 11.0182 85.276
C32 C 20.4054 8.7271 85.6206
C33 C 27.3891 8.2756 81.5127
C34 C 27.5292 7.2033 82.3791
C35 C 27.1325 7.2703 83.7095
C36 C 26.667 8.4844 84.2153
C37 C 26.589 9.5748 83.3636
C38 C 26.903 9.4862 82.0149
C39 C 26.2233 8.6512 85.6502
O40 O 27.1498 6.1947 84.5814
O41 O 26.7673 10.5264 81.1463
O42 O 24.1144 9.4961 76.9414
O43 O 21.831 6.413 86.2053
O44 O 19.9745 11.0215 84.0869
O45 O 20.0639 10.4279 79.2771
H46 H 18.8779 10.6375 81.6347
H47 H 19.738 6.5546 84.2047
H48 H 17.4161 7.7652 80.1775
H49 H 17.7774 9.4937 80.0002
H50 H 22.2004 9.3923 77.9863
H51 H 18.6425 6.1962 78.9689
H52 H 22.9092 7.4914 76.1071
H53 H 22.8138 5.9233 76.9302
H54 H 26.3935 9.7496 78.4068
H55 H 24.1084 5.4336 78.7835
H56 H 28.1749 9.0316 79.6768
H57 H 28.4117 7.291 79.9187
H58 H 27.9589 6.3035 81.9723
H59 H 26.2625 10.497 83.8062
H60 H 26.6322 9.5829 86.0442
H61 H 26.6004 7.8223 86.2478
H62 H 20.0579 9.6506 86.0858
H63 H 20.0227 7.883 86.1937
H64 H 22.058 10.7439 85.1968
H65 H 24.5675 6.6644 86.2403
C66 C 19.6347 12.2147 83.3986
H67 H 20.1011 12.1999 82.4085
H68 H 18.5448 12.2758 83.3057
C69 C 20.1973 13.3745 84.2347
H70 H 21.2635 13.468 84.02
H71 H 20.0707 13.1158 85.2889
N72 N 19.5562 14.6948 83.9848
C73 C 20.405 15.7509 84.577
H74 H 19.933 16.7206 84.4348
H75 H 20.5279 15.6023 85.6468
H76 H 21.3766 15.7838 84.0911
C77 C 18.2222 14.7582 84.6113
H78 H 18.3046 14.6489 85.6911
H79 H 17.7743 15.7261 84.3941
H80 H 17.5707 13.9762 84.2286
C81 C 19.4328 14.9657 82.5361
H82 H 20.4046 14.8553 82.06
H83 H 18.6974 14.2993 82.0931
H84 H 19.0831 15.9891 82.3976
C85 C 24.1244 12.2857 85.398
H86 H 23.6983 12.5557 84.4255
H87 H 23.3459 12.2422 86.1641
C88 C 25.2544 13.2429 85.8194
H89 H 25.5359 12.9859 86.8431
H90 H 26.121 13.0462 85.1841
N91 N 24.9443 14.6974 85.7586
C92 C 23.6553 15.0044 86.4116
H93 H 23.6711 14.6795 87.4508
H94 H 23.4914 16.082 86.3852
H95 H 22.8423 14.5078 85.8909
C96 C 26.0145 15.4294 86.4659
H97 H 26.0499 15.1425 87.5156
H98 H 26.9826 15.223 86.0133
H99 H 25.8094 16.4968 86.4045
C100 C 24.9035 15.1748 84.358
H101 H 25.8991 15.1263 83.9199
H102 H 24.2049 14.5763 83.7804
H103 H 24.5949 16.2207 84.3499
C104 C 26.1299 11.7085 81.6264
H105 H 25.2047 11.423 82.1356
H106 H 26.782 12.2218 82.3381
C107 C 25.783 12.5822 80.4155
H108 H 25.6786 11.902 79.5671
H109 H 24.8368 13.0946 80.5965
N110 N 26.7853 13.6252 80.0532
C111 C 26.3421 14.2873 78.8066
H112 H 25.3623 14.738 78.9426
H113 H 27.0472 15.0734 78.5416
H114 H 26.3233 13.5844 77.9772
C115 C 26.8699 14.6489 81.1151
H116 H 27.5179 15.4591 80.7881
H117 H 25.8869 15.0658 81.3199
H118 H 27.3024 14.2343 82.0208
C119 C 28.1136 13.0295 79.825
H120 H 28.4557 12.4899 80.7046
H121 H 28.0761 12.3403 78.9845
H122 H 28.8243 13.8219 79.5987
C123 C 24.8077 10.6797 76.5797
H124 H 25.0544 11.2546 77.4775
H125 H 25.7361 10.441 76.0527
C126 C 23.8547 11.5467 75.7537
H127 H 22.888 11.535 76.2619
H128 H 24.2346 12.5709 75.7151
N129 N 23.6183 11.1189 74.3429
C130 C 22.4813 11.9142 73.8276
H131 H 22.3691 11.7492 72.7578
H132 H 21.555 11.6153 74.3126
H133 H 22.6523 12.9759 74.0017
C134 C 23.2722 9.6881 74.2575
H135 H 22.9767 9.4416 73.2386
H136 H 24.1308 9.0748 74.522
H137 H 22.4467 9.473 74.9336
C138 C 24.8097 11.3979 73.5193
H139 H 25.0018 12.4702 73.512
H140 H 25.6805 10.8744 73.9071
H141 H 24.6441 11.0675 72.4953
C142 C 20.9772 11.3998 78.7738
H143 H 21.9632 11.2216 79.2147
H144 H 21.0454 11.3024 77.6881
C145 C 20.504 12.7989 79.1828
H146 H 21.3738 13.4285 79.377
H147 H 19.9155 12.6929 80.0968
N148 N 19.6572 13.5215 78.1883
C149 C 18.3955 12.7953 77.954
H150 H 17.8001 12.7755 78.8644
H151 H 17.8266 13.3096 77.1818
H152 H 18.5967 11.7742 77.6386
C153 C 19.351 14.8603 78.7379
H154 H 18.749 15.4146 78.0216
H155 H 18.7727 14.794 79.6559
H156 H 20.2658 15.4205 78.9143
C157 C 20.3665 13.7028 76.9031
H158 H 21.3619 14.1082 77.068
H159 H 20.4204 12.769 76.3528
H160 H 19.814 14.4031 76.2789
C161 C 20.3539 5.2009 75.999
H162 H 20.6051 4.1818 75.7066
H163 H 21.074 5.877 75.5289
C164 C 18.9707 5.6271 75.4782
H165 H 18.6531 6.51 76.0411
H166 H 19.0728 5.8993 74.4264
N167 N 17.8792 4.6121 75.574
C168 C 16.6546 5.1993 74.9902
H169 H 16.7909 5.3867 73.9262
H170 H 15.8167 4.5135 75.1074
H171 H 16.407 6.1367 75.4854
C172 C 18.2209 3.3865 74.8238
H173 H 17.3469 2.7409 74.7501
H174 H 18.5432 3.6344 73.8137
H175 H 19.008 2.8302 75.3269
C176 C 17.6288 4.2695 76.9879
H177 H 18.5706 3.9987 77.4628
H178 H 17.1908 5.1284 77.4941
H179 H 16.9303 3.4365 77.0517
C180 C 25.994 4.2997 80.1135
H181 H 26.5826 3.8087 80.8925
H182 H 24.9454 4.2889 80.4251
C183 C 26.199 3.562 78.7729
H184 H 27.2582 3.3127 78.6736
H185 H 25.9429 4.2386 77.9534
N186 N 25.4047 2.3107 78.62
C187 C 25.8726 1.6261 77.3958
H188 H 26.9211 1.3476 77.4886
H189 H 25.2971 0.7174 77.2276
H190 H 25.7607 2.2771 76.5304
C191 C 23.9608 2.6 78.4837
H192 H 23.5717 2.9839 79.428
H193 H 23.7991 3.308 77.6733
H194 H 23.4351 1.6755 78.2505
C195 C 25.5933 1.4241 79.787
H196 H 25.1525 0.4498 79.5824
H197 H 26.6529 1.2827 79.9891
H198 H 25.095 1.8541 80.6574
C199 C 27.6927 4.9695 84.1435
H200 H 27.3662 4.7569 83.1207
H201 H 28.7894 5.0201 84.1744
C202 C 27.1309 3.9077 85.0989
H203 H 26.0484 3.8576 84.9351
H204 H 27.3308 4.233 86.1218
N205 N 27.6529 2.5264 84.922
C206 C 26.8505 1.6395 85.7915
H207 H 27.2258 0.6195 85.7341
H208 H 26.9084 1.9681 86.8272
H209 H 25.8157 1.6595 85.4505
C210 C 27.4636 2.0802 83.5266
H211 H 26.4144 2.2335 83.2594
H212 H 28.1246 2.6319 82.8625
H213 H 27.702 1.0209 83.4473
C214 C 29.0747 2.4308 85.3012
H215 H 29.2145 2.7473 86.3336
H216 H 29.4159 1.4007 85.2097
H217 H 29.6911 3.0531 84.6562
C218 C 22.3753 5.2555 86.7979
H219 H 23.3884 5.0646 86.4341
H220 H 22.4008 5.376 87.8896
C221 C 21.4326 4.1365 86.3385
H222 H 20.4151 4.417 86.6169
H223 H 21.5171 4.0981 85.2433
N224 N 21.7073 2.7701 86.8519
C225 C 20.8888 1.8359 86.0501
H226 H 21.0376 0.814 86.3941
H227 H 19.8336 2.0833 86.1493
H228 H 21.1911 1.914 85.0058
C229 C 23.1286 2.4124 86.6751
H230 H 23.4318 2.5905 85.6378
H231 H 23.749 2.9947 87.3528
H232 H 23.2689 1.358 86.9088
C233 C 21.338 2.653 88.2751
H234 H 20.2804 2.8717 88.4128
H235 H 21.5282 1.6413 88.6304
H236 H 21.9206 3.3436 88.8812
C237 C 18.2289 5.0927 82.5185
H238 H 17.278 4.7569 82.0916
H239 H 18.0194 5.4059 83.5457
C240 C 19.2228 3.9226 82.5924
H241 H 18.7606 3.1672 83.2313
H242 H 20.1683 4.2342 83.0466
N243 N 19.5725 3.2775 81.2918
C244 C 20.2319 1.9888 81.5865
H245 H 21.0928 2.1692 82.2319
H246 H 19.5432 1.3057 82.0806
H247 H 20.5757 1.5298 80.6621
C248 C 20.5317 4.1265 80.5518
H249 H 20.1811 5.1567 80.5418
H250 H 21.5012 4.0719 81.0478
H251 H 20.634 3.7695 79.529
C252 C 18.3777 3.0356 80.4627
H253 H 18.6466 2.4113 79.6127
H254 H 17.6146 2.5123 81.0378
H255 H 17.9764 3.982 80.1086
N256 N 30.2648 20.3663 79.3174
C257 C 30.901 19.0702 79.3561
H258 H 31.893 19.1494 79.8241
N259 N 30.1084 18.0588 80.0029
C260 C 29.9626 20.7655 78.0373
O261 O 29.5384 21.8514 77.7124
C262 C 29.6634 17.1093 79.1218
O263 O 29.0202 16.131 79.4039
N264 N 30.2559 19.7252 77.1893
C265 C 30.9091 18.6283 77.8676
H266 H 31.906 18.4569 77.4363
N267 N 30.1399 17.4159 77.8769
C268 C 30.3448 19.9225 75.7679
H269 H 31.3705 19.7091 75.4298
H270 H 30.0952 20.9718 75.574
C271 C 30.1321 16.457 76.8057
H272 H 31.16 16.3168 76.4465
H273 H 29.7253 15.5271 77.2201
N274 N 29.4151 19.1217 75.0205
C275 C 29.6764 17.7421 74.6779
H276 H 30.736 17.6152 74.412
N277 N 29.2893 16.8111 75.6994
C278 C 28.4662 19.6932 74.2081
O279 O 28.1478 20.8612 74.1972
C280 C 28.209 16.0431 75.336
O281 O 27.7099 15.1692 75.9921
N282 N 27.9627 18.7115 73.3881
C283 C 28.6691 17.4576 73.5325
H284 H 29.1251 17.1684 72.5744
N285 N 27.8519 16.3991 74.0562
C286 C 27.2363 19.0487 72.1946
H287 H 27.055 20.1287 72.2238
H288 H 27.8425 18.7954 71.3089
C289 C 27.0858 15.511 73.2274
H290 H 26.7991 14.6692 73.8686
H291 H 27.709 15.1813 72.3834
N292 N 25.9566 18.4022 72.1012
C293 C 25.8195 17.0368 71.6513
H294 H 26.5792 16.813 70.8884
N295 N 25.8631 16.0715 72.7173
C296 C 24.8054 19.1319 71.9143
O297 O 24.6809 20.3215 72.1001
C298 C 24.662 15.4342 72.8933
O299 O 24.4455 14.5348 73.6644
N300 N 23.8295 18.2793 71.4544
C301 C 24.3501 16.9621 71.1582
H302 H 24.227 16.74 70.0883
N303 N 23.7801 15.922 71.9648
C304 C 22.6352 18.7877 70.8335
H305 H 22.6621 19.8789 70.9298
H306 H 22.6248 18.5057 69.7686
C307 C 22.5518 15.2503 71.6386
H308 H 22.5271 14.3332 72.2356
H309 H 22.5434 15.0318 70.563
N310 N 21.424 18.3372 71.4636
C311 C 20.8355 17.0466 71.1741
H312 H 20.9336 16.8196 70.1027
N313 N 21.3641 15.9817 71.9759
C314 C 20.5001 19.2341 71.9466
O315 O 20.6865 20.4151 72.1358
C316 C 20.47 15.5301 72.9174
O317 O 20.6594 14.6402 73.7014
N318 N 19.3203 18.5593 72.1522
C319 C 19.3783 17.193 71.6851
H320 H 18.5991 17.0206 70.9287
N321 N 19.2951 16.2206 72.7397
C322 C 18.0781 19.2585 72.3301
H323 H 17.3935 19.0095 71.504
H324 H 18.3036 20.3308 72.3188
C325 C 18.0508 15.7432 73.2755
H326 H 17.3568 15.5381 72.4498
H327 H 18.2849 14.8302 73.8357
N328 N 17.4391 18.9778 73.5879
C329 C 16.6449 17.7878 73.8058
H330 H 16.0424 17.5667 72.9129
N331 N 17.4173 16.6444 74.1996
C332 C 17.1076 19.9925 74.4536
O333 O 17.5075 21.1337 74.3993
C334 C 17.2283 16.3172 75.5145
O335 O 17.7395 15.3896 76.0872
N336 N 16.2197 19.4911 75.3756
C337 C 15.8303 18.1321 75.0822
H338 H 14.7383 18.0682 74.9695
N339 N 16.3041 17.1766 76.0481
C340 C 15.4169 20.3627 76.1871
H341 H 14.3536 20.2279 75.9313
H342 H 15.7269 21.3901 75.9665
C343 C 15.6105 16.8668 77.2703
H344 H 16.0602 15.9472 77.6622
H345 H 14.5435 16.7229 77.0488
N346 N 15.7428 17.86 78.301
C347 C 14.9746 19.0734 78.3124
H348 H 13.9613 18.9011 77.9206
N349 N 15.6028 20.1616 77.598
C350 C 16.2556 17.5516 79.5401
O351 O 16.8993 16.5751 79.8147
C352 C 15.94 21.2057 78.4245
O353 O 16.3608 22.285 78.0723
N354 N 15.8383 18.5201 80.4239
C355 C 15.0368 19.5317 79.7935
H356 H 14.0615 19.6291 80.2926
N357 N 15.6855 20.8215 79.7194
C358 C 15.8185 18.2784 81.8394
H359 H 14.7755 18.2732 82.1883
H360 H 16.2941 17.303 81.9937
C361 C 15.5859 21.7946 80.7719
H362 H 14.5421 21.8578 81.1204
H363 H 15.8973 22.7567 80.3505
N364 N 16.5666 19.2279 82.6214
C365 C 16.1004 20.5591 82.9083
H366 H 15.0148 20.5667 83.0836
N367 N 16.4467 21.5196 81.8887
C368 C 17.5241 18.813 83.5093
O369 O 18.0386 17.7242 83.5287
C370 C 17.3685 22.44 82.3275
O371 O 17.7534 23.4088 81.7127
N372 N 17.7336 19.8143 84.4193
C373 C 16.965 20.9888 84.1234
H374 H 16.4001 21.3202 85.0066
N375 N 17.7545 22.0818 83.5975
C376 C 18.3939 19.5932 85.6767
H377 H 18.5959 18.519 85.751
H378 H 17.7318 19.9272 86.486
C379 C 18.458 23.0047 84.4474
H380 H 18.6761 23.8916 83.8416
H381 H 17.8212 23.2799 85.3026
N382 N 19.6641 20.2511 85.8002
C383 C 19.8118 21.6493 86.095
H384 H 19.0868 21.9694 86.8574
N385 N 19.7143 22.4982 84.929
C386 C 20.8277 19.5454 85.9864
O387 O 20.9654 18.3597 85.8537
C388 C 20.8986 23.1384 84.6489
O389 O 21.0634 23.9923 83.8075
N390 N 21.7857 20.4255 86.4231
C391 C 21.3013 21.7733 86.5117
H392 H 21.4715 22.188 87.5159
N393 N 21.8569 22.655 85.5083
C394 C 23.0089 19.9666 87.0164
H395 H 22.9438 18.8726 87.0405
H396 H 23.1015 20.3841 88.0271
C397 C 23.1073 23.3395 85.6932
H398 H 23.1119 24.1946 85.0077
H399 H 23.1843 23.6908 86.7341
N400 N 24.1889 20.2951 86.2652
C401 C 24.8214 21.582 86.299
H402 H 24.8108 21.9959 87.3177
N403 N 24.2552 22.5352 85.369
C404 C 24.9756 19.3394 85.683
O405 O 24.6976 18.1735 85.562
C406 C 25.1708 22.9554 84.4332
O407 O 25.0129 23.851 83.635
N408 N 26.1746 19.9148 85.3446
C409 C 26.2314 21.3058 85.7122
H410 H 27.0667 21.496 86.4019
N411 N 26.3089 22.1969 84.5797
C412 C 27.3477 19.1099 85.1212
H413 H 28.0488 19.259 85.9559
H414 H 27.0062 18.0703 85.0651
C415 C 27.5659 22.6341 84.0391
H416 H 28.2538 22.8841 84.864
H417 H 27.3692 23.5272 83.4361
N418 N 28.0288 19.369 83.8833
C419 C 28.8792 20.5092 83.6848
H420 H 29.4124 20.7691 84.6111
N421 N 28.182 21.6675 83.1724
C422 C 28.2967 18.3513 82.995
O423 O 27.7692 17.2716 82.9809
C424 C 28.6153 22.0252 81.9177
O425 O 28.2964 23.0243 81.3133
N426 N 29.3261 18.7622 82.1812
C427 C 29.7888 20.084 82.5023
H428 H 30.8667 20.0789 82.7218
N429 N 29.4971 21.0651 81.4828
C430 C 30.112 17.828 81.4228
H431 H 31.1495 17.8559 81.7842
H432 H 29.6649 16.8405 81.5836
C433 C 30.3887 21.3192 80.3849
H434 H 30.1231 22.2998 79.9743
H435 H 31.4285 21.3324 80.7488
C436 C 24.1217 5.3776 83.0483
H437 H 25.108 5.3794 82.6005
H438 H 24.1899 5.6511 84.0938
C439 C 23.1375 6.2279 82.2899
H440 H 23.0234 5.8219 81.2835
H441 H 22.1713 6.1667 82.7944
C442 C 23.5787 7.6865 82.2105
H443 H 23.7869 8.0427 83.2204
H444 H 24.5057 7.7558 81.6384
C445 C 22.495 8.5487 81.5771
H446 H 21.5662 8.3876 82.1215
H447 H 22.3418 8.2276 80.5471
C448 C 22.8581 10.0253 81.6252
H449 H 23.6918 10.2146 80.9559
H450 H 21.9971 10.6198 81.3415
H451 H 23.1409 10.2827 82.6426
S452 S 23.5419 3.6887 82.9937
O453 O 24.4488 2.9081 83.8497
O454 O 23.5856 3.2546 81.5941
O455 O 22.1653 3.6498 83.5017

#END
