
#######################################################################
#
#                 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_20_U_5x2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   21.796(4)
_cell_length_b                   24.866(5)
_cell_length_c                   29.183(6)
_cell_angle_alpha                92.05(3)
_cell_angle_beta                 105.37(3)
_cell_angle_gamma                107.96(3)
_cell_volume                     14388.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_1 C 0.6841(5) 0.6416(3) 1.1294(4)
H1_1 H 0.6748 0.6563 1.1555
C2_1 C 0.6498(4) 0.6465(3) 1.0831(5)
H2_1 H 0.6175 0.6646 1.0783
C3_1 C 0.6637(3) 0.6244(3) 1.0441(3)
H3_1 H 0.6407 0.6277 1.0131
C4_1 C 0.7120(4) 0.5973(3) 1.0514(3)
C5_1 C 0.7463(3) 0.5924(3) 1.0976(3)
H5_1 H 0.7786 0.5744 1.1025
C6_1 C 0.7324(5) 0.6145(4) 1.1367(2)
H6_1 H 0.7554 0.6112 1.1676
C7_1 C 0.7271(4) 0.5736(3) 1.0073(3)
H7_1 H 0.7085 0.5923 0.9807
C8_1 C 0.6872(4) 0.5105(2) 0.9934(2)
C9_1 C 0.6179(4) 0.4930(4) 0.9722(2)
H9_1 H 0.5963 0.5200 0.9656
C10_1 C 0.5810(3) 0.4353(4) 0.9608(2)
H10_1 H 0.5347 0.4236 0.9466
C11_1 C 0.6134(5) 0.3950(3) 0.9707(3)
H11_1 H 0.5887 0.3563 0.9632
C12_1 C 0.6826(5) 0.4125(3) 0.9920(3)
H12_1 H 0.7043 0.3855 0.9986
C13_1 C 0.7195(3) 0.4702(4) 1.0033(3)
H13_1 H 0.7659 0.4819 1.0175
C14_1 C 0.7985(4) 0.5894(4) 1.0115(3)
H14A_1 H 0.8037 0.5736 0.9825
H14B_1 H 0.8196 0.5724 1.0379
C15_1 C 0.8349(5) 0.6524(4) 1.0197(3)
H15A_1 H 0.8124 0.6694 0.9939
H15B_1 H 0.8307 0.6678 1.0493
C16_1 C 0.9074(5) 0.6706(4) 1.0226(3)
H16A_1 H 0.9257 0.7119 1.0269
H16B_1 H 0.9317 0.6570 1.0500
O17_1 O 0.9167(3) 0.6480(2) 0.9786(2)
C18_1 C 0.9056(4) 0.6762(4) 0.9409(3)
O19_1 O 0.8948(3) 0.7219(3) 0.9430(2)
N20_1 N 0.9064(3) 0.6479(3) 0.9017(2)
H20_1 H 0.9048 0.6130 0.9018
C21_1 C 0.9100(4) 0.6743(3) 0.8587(3)
H21A_1 H 0.8806 0.6973 0.8534
H21B_1 H 0.8937 0.6448 0.8316
C22_1 C 0.9800(4) 0.7111(3) 0.8615(3)
H22A_1 H 1.0090 0.6878 0.8670
H22B_1 H 0.9961 0.7401 0.8890
C23_1 C 0.9872(4) 0.7406(4) 0.8171(3)
H23A_1 H 0.9548 0.7608 0.8098
H23B_1 H 1.0318 0.7688 0.8251
C24_1 C 0.9772(4) 0.7024(4) 0.7727(3)
H24A_1 H 1.0152 0.6886 0.7777
H24B_1 H 0.9372 0.6696 0.7687
C25_1 C 0.9699(5) 0.7286(4) 0.7273(3)
H25A_1 H 1.0091 0.7624 0.7319
H25B_1 H 0.9308 0.7411 0.7218
C26_1 C 0.9626(4) 0.6922(4) 0.6826(3)
H26A_1 H 1.0052 0.6861 0.6854
H26B_1 H 0.9294 0.6553 0.6813
C27_1 C 0.9424(4) 0.7148(4) 0.6361(3)
H27A_1 H 0.9711 0.7540 0.6388
H27B_1 H 0.9500 0.6929 0.6112
C28_1 C 0.8713(4) 0.7124(4) 0.6216(3)
H28A_1 H 0.8426 0.6733 0.6195
H28B_1 H 0.8639 0.7349 0.6462
N29_1 N 0.8515(3) 0.7332(3) 0.5762(3)
H29_1 H 0.8521 0.7680 0.5765
C30_1 C 0.8329(5) 0.7022(5) 0.5349(4)
O31_1 O 0.8194(3) 0.6495(3) 0.5284(2)
O32_1 O 0.8268(3) 0.7333(2) 0.4990(2)
C33_1 C 0.7923(5) 0.7029(4) 0.4511(4)
H33A_1 H 0.7462 0.6805 0.4488
H33B_1 H 0.8151 0.6775 0.4433
C34_1 C 0.7935(5) 0.7479(4) 0.4169(3)
H34A_1 H 0.8401 0.7692 0.4195
H34B_1 H 0.7722 0.7289 0.3844
C35_1 C 0.7587(5) 0.7889(4) 0.4263(3)
H35A_1 H 0.7767 0.8048 0.4598
H35B_1 H 0.7111 0.7681 0.4203
C36_1 C 0.7663(6) 0.8368(4) 0.3961(3)
H36_1 H 0.8148 0.8575 0.4046
C37_1 C 0.7347(5) 0.8801(4) 0.4060(3)
C38_1 C 0.6720(4) 0.8636(3) 0.4144(3)
H38_1 H 0.6488 0.8252 0.4139
C39_1 C 0.6441(4) 0.9046(5) 0.4237(3)
H39_1 H 0.6022 0.8936 0.4294
C40_1 C 0.6788(6) 0.9620(5) 0.4246(3)
H40_1 H 0.6601 0.9894 0.4308
C41_1 C 0.7414(6) 0.9785(3) 0.4161(3)
H41_1 H 0.7646 1.0169 0.4167
C42_1 C 0.7693(4) 0.9375(4) 0.4068(3)
H42_1 H 0.8112 0.9485 0.4012
C43_1 C 0.7443(5) 0.8164(3) 0.3414(2)
C44_1 C 0.6824(4) 0.7751(4) 0.3189(3)
H44_1 H 0.6522 0.7604 0.3363
C45_1 C 0.6657(5) 0.7558(4) 0.2705(3)
H45_1 H 0.6243 0.7281 0.2554
C46_1 C 0.7108(7) 0.7778(5) 0.2445(2)
H46_1 H 0.6996 0.7648 0.2121
C47_1 C 0.7726(6) 0.8191(5) 0.2670(4)
H47_1 H 0.8028 0.8338 0.2497
C48_1 C 0.7894(4) 0.8384(4) 0.3155(4)
H48_1 H 0.8307 0.8661 0.3305
C1_2 C 1.0354(7) 0.5793(6) 1.0333(6)
H1A_2 H 0.9991 0.5919 1.0166
H1B_2 H 1.0504 0.5948 1.0665
H1C_2 H 1.0200 0.5384 1.0306
C2_2 C 1.0645(7) 0.5903(5) 0.9583(4)
H2A_2 H 1.0953 0.5836 0.9425
H2B_2 H 1.0531 0.6230 0.9478
H2C_2 H 1.0243 0.5575 0.9506
C3_2 C 1.1423(7) 0.5657(6) 1.0299(5)
H3A_2 H 1.1158 0.5262 1.0265
H3B_2 H 1.1656 0.5791 1.0632
H3C_2 H 1.1746 0.5700 1.0122
C4_2 C 1.0962(6) 0.6004(5) 1.0105(4)
C5_2 C 1.1266(7) 0.6625(6) 1.0297(4)
O6_2 O 1.1872(4) 0.6844(4) 1.0518(3)
N7_2 N 1.0827(4) 0.6945(4) 1.0161(3)
N8_2 N 0.9924(5) 0.8326(4) 0.9917(3)
H8_2 H 0.9572 0.8033 0.9796
C9_2 C 0.9840(8) 0.8854(5) 0.9920(4)
O10_2 O 1.0297(4) 0.9305(3) 1.0077(3)
C11_2 C 0.7440(6) 0.7819(4) 0.9153(3)
O12_2 O 0.6872(4) 0.7830(3) 0.9019(3)
N13_2 N 0.7596(4) 0.7348(3) 0.9118(2)
H13_2 H 0.8017 0.7386 0.9215
N14_2 N 0.7411(3) 0.5495(3) 0.8713(2)
H14_2 H 0.7836 0.5655 0.8753
C15_2 C 0.7177(4) 0.4918(3) 0.8619(3)
O16_2 O 0.6601(3) 0.4632(2) 0.85774(18)
N17_2 N 1.0525(4) 0.5240(3) 0.8506(2)
H17_2 H 1.0542 0.5577 0.8439
C18_2 C 1.1105(5) 0.5163(4) 0.8633(3)
O19_2 O 1.1179(3) 0.4689(3) 0.8730(2)
N20_2 N 1.2379(4) 0.8128(3) 0.8447(2)
H20_2 H 1.1960 0.8088 0.8324
C21_2 C 1.2813(6) 0.8679(5) 0.8547(4)
O22_2 O 1.3414(4) 0.8805(3) 0.8715(3)
N23_2 N 0.9810(4) 0.9400(3) 0.7607(2)
H23_2 H 0.9629 0.9036 0.7542
C24_2 C 0.9378(6) 0.9699(5) 0.7511(3)
O25_2 O 0.9528(3) 1.0215(3) 0.7599(2)
N26_2 N 0.6914(4) 0.6942(4) 0.6555(3)
H26_2 H 0.7266 0.6844 0.6583
C27_2 C 0.6324(6) 0.6512(5) 0.6422(3)
O28_2 O 0.5780(4) 0.6582(3) 0.6398(2)
N29_2 N 0.8329(4) 0.4829(3) 0.6126(2)
H29_2 H 0.8615 0.5165 0.6156
C30_2 C 0.8564(6) 0.4396(6) 0.6082(3)
O31_2 O 0.8248(4) 0.3887(3) 0.6036(2)
N32_2 N 1.1489(4) 0.6746(3) 0.6174(2)
H32_2 H 1.1284 0.6950 0.6273
C33_2 C 1.2053(7) 0.7016(5) 0.6045(4)
O34_2 O 1.2442(3) 0.6813(3) 0.5942(2)
O35_2 O 1.2127(3) 0.7596(3) 0.6062(2)
C36_2 C 1.2686(6) 0.8009(5) 0.5957(4)
C37_2 C 1.2510(5) 0.8549(4) 0.5983(4)
H37A_2 H 1.2749 0.8818 0.5810
H37B_2 H 1.2637 0.8710 0.6312
H37C_2 H 1.2034 0.8463 0.5845
C38_2 C 1.2698(6) 0.7839(5) 0.5435(4)
H38A_2 H 1.2362 0.7943 0.5206
H38B_2 H 1.2605 0.7435 0.5382
H38C_2 H 1.3134 0.8035 0.5400
C39_2 C 1.3361(5) 0.8011(5) 0.6297(4)
H39A_2 H 1.3416 0.7647 0.6246
H39B_2 H 1.3364 0.8083 0.6623
H39C_2 H 1.3725 0.8303 0.6234
N1_5 N 1.0465(4) 0.7685(4) 1.0065(3)
C2_5 C 1.1009(6) 0.7507(6) 1.0224(4)
C3_5 C 1.1661(7) 0.7899(6) 1.0455(4)
H3_5 H 1.2038 0.7790 1.0582
C4_5 C 1.1678(7) 0.8486(7) 1.0471(5)
H4_5 H 1.2094 0.8767 1.0606
C5_5 C 1.1141(7) 0.8658(5) 1.0307(4)
H5_5 H 1.1181 0.9042 1.0337
C6_5 C 1.0515(7) 0.8234(5) 1.0089(4)
N1_6 N 0.8637(5) 0.8362(4) 0.9526(3)
C2_6 C 0.9119(7) 0.8857(4) 0.9700(4)
C3_6 C 0.9012(7) 0.9376(5) 0.9706(4)
H3_6 H 0.9373 0.9710 0.9830
C4_6 C 0.8378(7) 0.9398(4) 0.9530(4)
H4_6 H 0.8296 0.9744 0.9533
C5_6 C 0.7846(6) 0.8877(5) 0.9341(4)
H5_6 H 0.7402 0.8870 0.9228
C6_6 C 0.8006(7) 0.8375(5) 0.9329(4)
N1_7 N 0.7439(3) 0.6400(3) 0.8910(2)
C2_7 C 0.7057(4) 0.5852(4) 0.8751(3)
C3_7 C 0.6359(5) 0.5688(4) 0.8622(3)
H3_7 H 0.6098 0.5307 0.8519
C4_7 C 0.6069(5) 0.6084(4) 0.8648(3)
H4_7 H 0.5602 0.5981 0.8552
C5_7 C 0.6466(6) 0.6657(5) 0.8819(3)
H5_7 H 0.6270 0.6935 0.8850
C6_7 C 0.7145(5) 0.6787(4) 0.8938(3)
N1_8 N 0.8282(3) 0.4996(3) 0.8565(2)
C2_8 C 0.7675(4) 0.4656(3) 0.8532(3)
C3_8 C 0.7462(4) 0.4058(4) 0.8427(3)
H3_8 H 0.7022 0.3837 0.8405
C4_8 C 0.7920(5) 0.3807(3) 0.8357(3)
C5_8 C 0.8574(4) 0.4139(3) 0.8395(3)
C6_8 C 0.8730(4) 0.4745(4) 0.8480(3)
C7_8 C 0.9395(5) 0.5077(4) 0.8508(3)
C8_8 C 0.9888(4) 0.4876(4) 0.8459(3)
C9_8 C 0.9724(5) 0.4285(4) 0.8378(3)
H9_8 H 1.0054 0.4131 0.8353
C10_8 C 0.9059(5) 0.3914(4) 0.8331(3)
H10_8 H 0.8950 0.3522 0.8259
F11_8 F 0.9549(2) 0.56571(18) 0.85754(15)
N1_9 N 1.1578(3) 0.6140(3) 0.8572(2)
C2_9 C 1.1723(4) 0.5652(4) 0.8645(3)
C3_9 C 1.2318(5) 0.5600(4) 0.8730(3)
H3_9 H 1.2373 0.5251 0.8792
C4_9 C 1.2878(5) 0.6070(4) 0.8727(3)
C5_9 C 1.2778(4) 0.6582(4) 0.8654(3)
C6_9 C 1.2103(5) 0.6614(4) 0.8582(3)
C7_9 C 1.2020(5) 0.7132(4) 0.8518(3)
C8_9 C 1.2525(5) 0.7629(4) 0.8519(3)
C9_9 C 1.3180(4) 0.7605(5) 0.8573(3)
H9_9 H 1.3529 0.7931 0.8566
C10_9 C 1.3294(5) 0.7104(4) 0.8637(3)
H10_9 H 1.3728 0.7096 0.8671
F11_9 F 1.1398(2) 0.71681(19) 0.84720(16)
N1_10 N 1.1815(4) 0.8949(3) 0.8224(3)
C2_10 C 1.2480(5) 0.9120(4) 0.8419(3)
C3_10 C 1.2924(5) 0.9692(4) 0.8498(4)
H3_10 H 1.3388 0.9784 0.8622
C4_10 C 1.2622(6) 1.0104(5) 0.8381(3)
C5_10 C 1.1921(5) 0.9952(4) 0.8164(3)
C6_10 C 1.1527(5) 0.9348(4) 0.8095(3)
C7_10 C 1.0834(5) 0.9188(4) 0.7910(3)
C8_10 C 1.0514(6) 0.9601(4) 0.7799(3)
C9_10 C 1.0918(6) 1.0183(4) 0.7866(3)
H9_10 H 1.0709 1.0456 0.7788
C10_10 C 1.1580(6) 1.0349(4) 0.8037(4)
H10_10 H 1.1827 1.0735 0.8074
F11_10 F 1.0467(2) 0.86644(19) 0.78540(17)
N1_11 N 0.8509(4) 0.8794(3) 0.7211(2)
C2_11 C 0.8665(6) 0.9348(4) 0.7281(3)
C3_11 C 0.8177(6) 0.9628(4) 0.7160(3)
H3_11 H 0.8303 1.0021 0.7227
C4_11 C 0.7507(7) 0.9302(6) 0.6936(4)
C5_11 C 0.7351(5) 0.8708(5) 0.6845(3)
C6_11 C 0.7853(5) 0.8474(4) 0.6989(3)
C7_11 C 0.7682(5) 0.7876(4) 0.6883(3)
C8_11 C 0.7040(5) 0.7540(4) 0.6655(3)
C9_11 C 0.6529(5) 0.7773(5) 0.6513(3)
H9_11 H 0.6090 0.7540 0.6357
C10_11 C 0.6675(5) 0.8351(5) 0.6606(3)
H10_11 H 0.6334 0.8510 0.6513
F11_11 F 0.8163(2) 0.76332(19) 0.70403(17)
N1_12 N 0.6948(4) 0.5901(4) 0.6337(2)
C2_12 C 0.6350(5) 0.5938(5) 0.6338(3)
C3_12 C 0.5768(5) 0.5480(5) 0.6256(3)
H3_12 H 0.5363 0.5536 0.6249
C4_12 C 0.5792(5) 0.4938(5) 0.6183(3)
C5_12 C 0.6415(5) 0.4865(5) 0.6147(3)
C6_12 C 0.6973(5) 0.5375(4) 0.6244(3)
C7_12 C 0.7593(5) 0.5324(5) 0.6223(3)
C8_12 C 0.7665(5) 0.4804(4) 0.6131(3)
C9_12 C 0.7106(6) 0.4315(4) 0.6045(3)
H9_12 H 0.7147 0.3961 0.5982
C10_12 C 0.6491(6) 0.4353(4) 0.6053(3)
H10_12 H 0.6120 0.4022 0.5993
F11_12 F 0.8137(2) 0.5790(2) 0.63146(17)
N1_13 N 0.9564(4) 0.5152(3) 0.6106(2)
C2_13 C 0.9302(6) 0.4602(5) 0.6103(3)
C3_13 C 0.9624(7) 0.4192(5) 0.6131(3)
H3_13 H 0.9393 0.3807 0.6120
C4_13 C 1.0327(6) 0.4399(5) 0.6176(3)
C5_13 C 1.0655(6) 0.5000(4) 0.6182(3)
C6_13 C 1.0248(5) 0.5343(4) 0.6140(3)
C7_13 C 1.0585(6) 0.5923(4) 0.6130(3)
C8_13 C 1.1232(5) 0.6161(4) 0.6154(3)
C9_13 C 1.1613(5) 0.5784(5) 0.6200(3)
H9_13 H 1.2069 0.5925 0.6220
C10_13 C 1.1324(6) 0.5224(4) 0.6214(3)
H10_13 H 1.1584 0.4986 0.6247
F11_13 F 1.0188(2) 0.62762(19) 0.61065(16)
O1_23 O 1.3520(3) 0.6058(3) 0.8802(2)
C2_23 C 1.3648(5) 0.5549(5) 0.8932(4)
H2A_23 H 1.3365 0.5229 0.8689
H2B_23 H 1.3561 0.5465 0.9235
C3_23 C 1.4401(5) 0.5667(5) 0.8973(4)
H3_23 H 1.4470 0.5751 0.8661
C4_23 C 1.4576(5) 0.5123(5) 0.9094(4)
H4A_23 H 1.4343 0.4829 0.8828
H4B_23 H 1.4441 0.4999 0.9371
H4C_23 H 1.5054 0.5204 0.9160
C5_23 C 1.4857(5) 0.6152(5) 0.9337(4)
H5A_23 H 1.5310 0.6145 0.9405
H5B_23 H 1.4722 0.6123 0.9625
H5C_23 H 1.4837 0.6503 0.9218
O1_24 O 1.2974(4) 1.0662(3) 0.8445(3)
C2_24 C 1.3686(6) 1.0854(5) 0.8665(5)
H2A_24 H 1.3780 1.0718 0.8975
H2B_24 H 1.3897 1.0692 0.8468
C3_24 C 1.3977(8) 1.1461(7) 0.8728(8)
H3_24 H 1.3966 1.1468 0.8391
C4_24 C 1.3657(10) 1.1849(8) 0.8710(12)
H4A_24 H 1.3725 1.2070 0.8454
H4B_24 H 1.3836 1.2097 0.9008
H4C_24 H 1.3184 1.1657 0.8656
C5_24 C 1.4730(8) 1.1636(7) 0.8892(12)
H5A_24 H 1.4865 1.1375 0.9097
H5B_24 H 1.4912 1.2013 0.9065
H5C_24 H 1.4896 1.1634 0.8618
O1_25 O 0.7004(4) 0.9518(3) 0.6808(3)
C2_25 C 0.7149(7) 1.0119(5) 0.6972(5)
H2A_25 H 0.7431 1.0365 0.6804
H2B_25 H 0.7370 1.0208 0.7314
C3_25 C 0.6434(8) 1.0178(7) 0.6843(7)
H3_25 H 0.6192 1.0044 0.6504
C4_25 C 0.6034(11) 0.9841(10) 0.7169(8)
H4A_25 H 0.6156 0.9506 0.7232
H4B_25 H 0.5560 0.9733 0.7011
H4C_25 H 0.6140 1.0077 0.7466
C5_25 C 0.6578(9) 1.0823(8) 0.6955(6)
H5A_25 H 0.7056 1.1015 0.7057
H5B_25 H 0.6389 1.0890 0.7205
H5C_25 H 0.6378 1.0965 0.6672
O1_26 O 0.5297(3) 0.4444(3) 0.6139(2)
C2_26 C 0.4730(6) 0.4488(5) 0.6246(4)
H2A_26 H 0.4581 0.4757 0.6051
H2B_26 H 0.4873 0.4659 0.6578
C3_26 C 0.4150(7) 0.3989(6) 0.6189(6)
H3_26 H 0.4036 0.3750 0.5884
C4_26 C 0.3581(8) 0.3925(9) 0.6351(7)
H4A_26 H 0.3460 0.4265 0.6321
H4B_26 H 0.3684 0.3860 0.6681
H4C_26 H 0.3212 0.3606 0.6161
C5_26 C 0.4450(6) 0.3731(6) 0.6598(7)
H5A_26 H 0.4720 0.3531 0.6505
H5B_26 H 0.4098 0.3469 0.6698
H5C_26 H 0.4728 0.4024 0.6859
O1_27 O 1.0715(4) 0.4069(3) 0.6212(2)
C2_27 C 1.0431(7) 0.3467(4) 0.6259(4)
H2A_27 H 1.0070 0.3274 0.5972
H2B_27 H 1.0247 0.3428 0.6529
C3_27 C 1.0977(8) 0.3203(6) 0.6334(5)
H3_27 H 1.1159 0.3247 0.6059
C4_27 C 1.0651(9) 0.2561(7) 0.6354(6)
H4A_27 H 1.0179 0.2444 0.6185
H4B_27 H 1.0707 0.2494 0.6683
H4C_27 H 1.0863 0.2347 0.6208
C5_27 C 1.1518(10) 0.3453(7) 0.6763(6)
H5A_27 H 1.1805 0.3223 0.6828
H5B_27 H 1.1337 0.3476 0.7027
H5C_27 H 1.1775 0.3829 0.6723
O1_28 O 0.7775(3) 0.3235(2) 0.8256(2)
C2_28 C 0.7118(4) 0.2853(3) 0.8224(3)
H2A_28 H 0.6785 0.2938 0.7970
H2B_28 H 0.7015 0.2905 0.8523
C3_28 C 0.7085(9) 0.2257(5) 0.8125(7)
H3_28 H 0.7257 0.2234 0.8467
C4_28 C 0.7590(9) 0.2084(6) 0.8024(13)
H4A_28 H 0.7982 0.2412 0.8059
H4B_28 H 0.7434 0.1896 0.7702
H4C_28 H 0.7703 0.1826 0.8242
C5_28 C 0.6395(6) 0.1854(4) 0.8105(5)
H5A_28 H 0.6073 0.2051 0.8032
H5B_28 H 0.6408 0.1716 0.8409
H5C_28 H 0.6267 0.1538 0.7861
C1_3 C 0.3469(7) 0.8207(8) 1.0580(5)
H1A_3 H 0.3752 0.8598 1.0673
H1B_3 H 0.3680 0.7968 1.0768
H1C_3 H 0.3041 0.8160 1.0634
C2_3 C 0.3965(5) 0.8376(5) 0.9862(4)
H2A_3 H 0.3874 0.8283 0.9524
H2B_3 H 0.4356 0.8286 1.0030
H2C_3 H 0.4043 0.8775 0.9935
C3_3 C 0.3158(6) 0.7415(6) 0.9899(4)
H3A_3 H 0.2946 0.7315 0.9560
H3B_3 H 0.2846 0.7229 1.0068
H3C_3 H 0.3548 0.7297 0.9989
C4_3 C 0.3359(5) 0.8031(6) 1.0020(4)
O5_3 O 0.2740(3) 0.8174(4) 0.9760(2)
C6_3 C 0.2729(8) 0.8721(7) 0.9767(6)
O7_3 O 0.3153(4) 0.9134(4) 1.0028(3)
N8_3 N 0.2152(5) 0.8696(4) 0.9482(3)
H8_3 H 0.1908 0.8371 0.9317
C9_3 C -0.0787(6) 0.9518(5) 0.8592(3)
O10_3 O -0.1071(4) 0.9866(3) 0.8500(2)
N11_3 N -0.1098(5) 0.8948(4) 0.8485(3)
H11_3 H -0.0839 0.8746 0.8564
C12_3 C -0.3576(6) 0.6212(4) 0.7531(3)
O13_3 O -0.4167(4) 0.5893(3) 0.7390(2)
N14_3 N -0.3031(4) 0.6043(3) 0.7578(2)
H14_3 H -0.2646 0.6307 0.7688
C15_3 C -0.1045(7) 0.4351(5) 0.7209(3)
O16_3 O -0.0940(4) 0.3882(3) 0.7130(2)
N17_3 N -0.0556(5) 0.4861(4) 0.7284(2)
H17_3 H -0.0696 0.5145 0.7310
C18_3 C 0.2487(6) 0.7108(5) 0.7365(3)
O19_3 O 0.3044(4) 0.7291(3) 0.7370(2)
N20_3 N 0.2069(4) 0.7427(4) 0.7317(2)
H20_3 H 0.1659 0.7244 0.7307
C21_3 C 0.0916(5) 0.9797(5) 0.6682(3)
O22_3 O 0.1008(3) 1.0283(3) 0.6591(2)
N23_3 N 0.0309(4) 0.9397(3) 0.6593(3)
H23_3 H 0.0310 0.9062 0.6653
C24_3 C -0.3227(5) 0.7986(4) 0.5427(3)
O25_3 O -0.3806(3) 0.8012(2) 0.5265(2)
N26_3 N -0.3075(4) 0.7504(3) 0.5433(2)
H26_3 H -0.2652 0.7546 0.5525
N27_3 N -0.3175(4) 0.5688(3) 0.5074(2)
H27_3 H -0.2753 0.5863 0.5114
C28_3 C -0.3396(6) 0.5104(4) 0.4960(3)
O29_3 O -0.3985(4) 0.4803(3) 0.4865(3)
C30_3 C -0.1087(7) 0.5314(5) 0.4976(3)
O31_3 O -0.0656(3) 0.5113(3) 0.4947(2)
N32_3 N -0.0975(4) 0.5889(4) 0.5011(2)
H32_3 H -0.1301 0.5998 0.5043
N33_3 N -0.0040(4) 0.7814(4) 0.5019(3)
H33_3 H -0.0430 0.7797 0.5045
C34_3 C 0.0361(6) 0.8329(5) 0.4989(4)
O35_3 O 0.0914(5) 0.8405(4) 0.4918(4)
C36_3 C 0.0119(6) 0.8845(5) 0.4997(4)
C37_3 C -0.0546(6) 0.8724(5) 0.5150(4)
H37A_3 H -0.0898 0.8414 0.4934
H37B_3 H -0.0679 0.9058 0.5137
H37C_3 H -0.0469 0.8625 0.5470
C38_3 C -0.0046(8) 0.9002(6) 0.4506(5)
H38A_3 H 0.0343 0.9283 0.4463
H38B_3 H -0.0408 0.9156 0.4460
H38C_3 H -0.0180 0.8670 0.4278
C39_3 C 0.0643(8) 0.9363(8) 0.5339(9)
H39A_3 H 0.1068 0.9440 0.5272
H39B_3 H 0.0693 0.9283 0.5664
H39C_3 H 0.0495 0.9688 0.5296
N1_14 N -0.0434(4) 0.6851(4) 0.5003(2)
C2_14 C -0.0380(6) 0.6323(5) 0.5002(3)
C3_14 C 0.0210(6) 0.6232(6) 0.5001(3)
H3_14 H 0.0253 0.5872 0.5004
C4_14 C 0.0760(6) 0.6738(7) 0.4997(4)
H4_14 H 0.1165 0.6696 0.4985
C5_14 C 0.0715(6) 0.7246(6) 0.5009(4)
H5_14 H 0.1080 0.7564 0.5014
C6_14 C 0.0088(5) 0.7295(6) 0.5015(3)
N1_15 N -0.2252(5) 0.5207(3) 0.4972(2)
C2_15 C -0.1799(6) 0.4943(5) 0.4934(3)
C3_15 C -0.1909(6) 0.4380(5) 0.4902(3)
H3_15 H -0.1565 0.4234 0.4898
C4_15 C -0.2551(8) 0.4019(5) 0.4874(3)
H4_15 H -0.2645 0.3626 0.4853
C5_15 C -0.3055(7) 0.4254(5) 0.4879(3)
H5_15 H -0.3494 0.4022 0.4843
C6_15 C -0.2882(6) 0.4849(4) 0.4939(3)
N1_16 N -0.3187(3) 0.6583(3) 0.5245(2)
C2_16 C -0.3566(5) 0.6026(4) 0.5129(3)
C3_16 C -0.4235(5) 0.5823(4) 0.5062(3)
H3_16 H -0.4473 0.5436 0.4975
C4_16 C -0.4553(5) 0.6198(4) 0.5122(3)
H4_16 H -0.5013 0.6071 0.5087
C5_16 C -0.4181(5) 0.6777(4) 0.5238(4)
H5_16 H -0.4394 0.7044 0.5264
C6_16 C -0.3513(4) 0.6943(4) 0.5311(3)
N1_17 N -0.2041(4) 0.8489(3) 0.5823(2)
C2_17 C -0.2638(5) 0.8532(4) 0.5650(3)
C3_17 C -0.2797(5) 0.9039(4) 0.5621(3)
H3_17 H -0.3236 0.9031 0.5479
C4_17 C -0.2298(6) 0.9536(4) 0.5804(3)
C5_17 C -0.1622(5) 0.9537(4) 0.6019(3)
C6_17 C -0.1531(5) 0.8972(4) 0.6012(3)
C7_17 C -0.0867(5) 0.8990(4) 0.6238(3)
C8_17 C -0.0334(5) 0.9457(4) 0.6412(3)
C9_17 C -0.0434(6) 0.9987(4) 0.6382(4)
H9_17 H -0.0065 1.0319 0.6486
C10_17 C -0.1064(6) 1.0025(4) 0.6203(3)
H10_17 H -0.1120 1.0381 0.6203
F11_17 F -0.0780(2) 0.8467(2) 0.62668(17)
N1_18 N 0.1343(4) 0.9036(4) 0.6901(3)
C2_18 C 0.1499(5) 0.9576(5) 0.6866(3)
C3_18 C 0.2154(5) 0.9996(5) 0.7013(3)
H3_18 H 0.2224 1.0382 0.6993
C4_18 C 0.2671(5) 0.9788(5) 0.7186(4)
C5_18 C 0.2537(5) 0.9188(5) 0.7227(3)
C6_18 C 0.1881(4) 0.8848(5) 0.7094(3)
C7_18 C 0.1736(5) 0.8248(4) 0.7105(3)
C8_18 C 0.2218(5) 0.8031(5) 0.7282(3)
C9_18 C 0.2923(5) 0.8387(5) 0.7464(3)
H9_18 H 0.3265 0.8239 0.7596
C10_18 C 0.3047(5) 0.8952(6) 0.7426(4)
H10_18 H 0.3490 0.9196 0.7538
F11_18 F 0.1104(2) 0.7899(2) 0.69413(18)
N1_19 N 0.1469(4) 0.6334(4) 0.7325(2)
C2_19 C 0.2110(7) 0.6488(5) 0.7393(3)
C3_19 C 0.2518(5) 0.6136(7) 0.7456(3)
H3_19 H 0.2972 0.6286 0.7474
C4_19 C 0.2228(7) 0.5551(7) 0.7492(3)
C5_19 C 0.1517(6) 0.5362(5) 0.7422(3)
C6_19 C 0.1187(6) 0.5776(5) 0.7365(3)
C7_19 C 0.0469(6) 0.5546(5) 0.7314(3)
C8_19 C 0.0133(7) 0.5022(5) 0.7328(3)
C9_19 C 0.0499(6) 0.4602(4) 0.7369(3)
H9_19 H 0.0268 0.4214 0.7347
C10_19 C 0.1164(7) 0.4791(6) 0.7437(4)
H10_19 H 0.1401 0.4535 0.7497
F11_19 F 0.0147(2) 0.5936(2) 0.72689(17)
N1_20 N -0.1733(4) 0.4871(3) 0.7323(2)
C2_20 C -0.1715(6) 0.4366(5) 0.7211(3)
C3_20 C -0.2233(6) 0.3855(4) 0.7116(3)
H3_20 H -0.2175 0.3511 0.7041
C4_20 C -0.2872(6) 0.3890(4) 0.7141(3)
C5_20 C -0.2918(6) 0.4407(4) 0.7268(3)
C6_20 C -0.2344(6) 0.4910(5) 0.7336(3)
C7_20 C -0.2421(5) 0.5438(4) 0.7448(3)
C8_20 C -0.3010(5) 0.5490(4) 0.7471(3)
C9_20 C -0.3580(5) 0.4988(5) 0.7406(3)
H9_20 H -0.3987 0.5019 0.7427
C10_20 C -0.3532(5) 0.4475(4) 0.7314(3)
H10_20 H -0.3906 0.4152 0.7280
F11_20 F -0.1882(2) 0.5906(2) 0.75118(16)
N1_21 N -0.2780(4) 0.7149(3) 0.7841(2)
C2_21 C -0.3430(5) 0.6851(4) 0.7643(3)
C3_21 C -0.3957(5) 0.7045(5) 0.7550(4)
H3_21 H -0.4399 0.6802 0.7426
C4_21 C -0.3804(5) 0.7630(5) 0.7648(4)
C5_21 C -0.3134(5) 0.7969(5) 0.7859(3)
C6_21 C -0.2656(5) 0.7713(4) 0.7946(3)
C7_21 C -0.1972(4) 0.8070(4) 0.8147(3)
C8_21 C -0.1794(5) 0.8632(4) 0.8257(3)
C9_21 C -0.2281(5) 0.8900(4) 0.8171(3)
H9_21 H -0.2161 0.9291 0.8254
C10_21 C -0.2936(6) 0.8578(5) 0.7963(4)
H10_21 H -0.3261 0.8755 0.7886
F11_21 F -0.1485(2) 0.78267(19) 0.82563(17)
N1_22 N 0.0220(5) 0.9283(3) 0.8914(3)
C2_22 C -0.0031(6) 0.9706(5) 0.8827(3)
C3_22 C 0.0321(6) 1.0270(4) 0.8914(3)
H3_22 H 0.0097 1.0533 0.8835
C4_22 C 0.0988(6) 1.0453(5) 0.9111(4)
C5_22 C 0.1297(6) 1.0016(5) 0.9218(3)
C6_22 C 0.0887(6) 0.9446(4) 0.9101(3)
C7_22 C 0.1199(6) 0.9032(5) 0.9217(4)
C8_22 C 0.1875(6) 0.9146(5) 0.9409(3)
C9_22 C 0.2305(5) 0.9727(5) 0.9510(4)
H9_22 H 0.2769 0.9817 0.9635
C10_22 C 0.2017(7) 1.0164(5) 0.9417(4)
H10_22 H 0.2290 1.0544 0.9485
F11_22 F 0.0812(3) 0.8475(2) 0.90885(19)
O1_29 O -0.2331(3) 1.0059(2) 0.5830(2)
C2_29 C -0.2964(5) 1.0128(4) 0.5618(4)
H2A_29 H -0.3282 0.9950 0.5790
H2B_29 H -0.3143 0.9952 0.5288
C3_29 C -0.2853(6) 1.0761(4) 0.5643(5)
H3_29 H -0.2648 1.0934 0.5978
C4_29 C -0.3571(10) 1.0831(7) 0.5455(7)
H4A_29 H -0.3600 1.1007 0.5166
H4B_29 H -0.3636 1.1066 0.5694
H4C_29 H -0.3914 1.0463 0.5391
C5_29 C -0.2373(7) 1.1027(5) 0.5354(6)
H5A_29 H -0.2552 1.0837 0.5031
H5B_29 H -0.1941 1.0987 0.5497
H5C_29 H -0.2324 1.1424 0.5351
O1_30 O 0.3322(3) 1.0134(3) 0.7347(2)
C2_30 C 0.3526(5) 1.0696(5) 0.7255(4)
H2A_30 H 0.3382 1.0926 0.7452
H2B_30 H 0.3313 1.0716 0.6921
C3_30 C 0.4268(6) 1.0929(5) 0.7355(5)
H3_30 H 0.4454 1.0924 0.7699
C4_30 C 0.4569(6) 1.0605(7) 0.7118(6)
H4A_30 H 0.4538 1.0703 0.6800
H4B_30 H 0.4335 1.0205 0.7102
H4C_30 H 0.5034 1.0690 0.7295
C5_30 C 0.4460(6) 1.1567(5) 0.7280(5)
H5A_30 H 0.4941 1.1738 0.7380
H5B_30 H 0.4268 1.1759 0.7465
H5C_30 H 0.4288 1.1598 0.6946
O1_31 O 0.2544(4) 0.5189(3) 0.7538(3)
C2_31 C 0.3260(6) 0.5388(6) 0.7582(5)
H2A_31 H 0.3508 0.5644 0.7877
H2B_31 H 0.3343 0.5591 0.7315
C3_31 C 0.3484(7) 0.4868(9) 0.7584(11)
H3_31 H 0.3581 0.4881 0.7933
C4_31 C 0.3044(11) 0.4280(8) 0.7504(8)
H4A_31 H 0.2707 0.4245 0.7667
H4B_31 H 0.3305 0.4040 0.7626
H4C_31 H 0.2830 0.4166 0.7167
C5_31 C 0.4242(9) 0.5053(7) 0.7615(10)
H5A_31 H 0.4322 0.5281 0.7364
H5B_31 H 0.4369 0.4721 0.7578
H5C_31 H 0.4504 0.5271 0.7920
O1_32 O -0.3442(4) 0.3440(3) 0.7044(3)
C2_32 C -0.3431(6) 0.2900(4) 0.6839(4)
H2A_32 H -0.3157 0.2740 0.7077
H2B_32 H -0.3247 0.2954 0.6569
C3_32 C -0.4203(9) 0.2484(5) 0.6668(7)
H3_32 H -0.4388 0.2450 0.6941
C4_32 C -0.4631(9) 0.2685(9) 0.6276(14)
H4A_32 H -0.4383 0.2835 0.6056
H4B_32 H -0.4759 0.2979 0.6408
H4C_32 H -0.5027 0.2373 0.6111
C5_32 C -0.4197(8) 0.1922(5) 0.6496(5)
H5A_32 H -0.4620 0.1637 0.6478
H5B_32 H -0.3838 0.1832 0.6713
H5C_32 H -0.4130 0.1930 0.6184
O1_33 O -0.4268(3) 0.7900(3) 0.7552(3)
C2_33 C -0.4983(5) 0.7589(6) 0.7344(6)
H2A_33 H -0.5111 0.7239 0.7484
H2B_33 H -0.5086 0.7494 0.7000
C3_33 C -0.5368(9) 0.7985(8) 0.7453(9)
H3_33 H -0.5851 0.7797 0.7297
C4_33 C -0.5263(11) 0.8112(9) 0.7981(8)
H4A_33 H -0.5543 0.7794 0.8089
H4B_33 H -0.5379 0.8445 0.8040
H4C_33 H -0.4799 0.8179 0.8151
C5_33 C -0.5129(10) 0.8523(10) 0.7226(8)
H5A_33 H -0.5395 0.8761 0.7249
H5B_33 H -0.5177 0.8421 0.6895
H5C_33 H -0.4664 0.8726 0.7390
O1_34 O 0.1409(4) 1.0992(3) 0.9195(2)
C2_34 C 0.1156(6) 1.1430(5) 0.9049(4)
H2A_34 H 0.0880 1.1478 0.9248
H2B_34 H 0.0867 1.1316 0.8722
C3_34 C 0.1674(6) 1.1983(6) 0.9071(4)
H3_34 H 0.1465 1.2273 0.8969
C4_34 C 0.2165(7) 1.2171(6) 0.9584(6)
H4A_34 H 0.2339 1.1871 0.9686
H4B_34 H 0.1930 1.2253 0.9799
H4C_34 H 0.2531 1.2507 0.9584
C5_34 C 0.2131(7) 1.1927(6) 0.8761(5)
H5A_34 H 0.1861 1.1793 0.8435
H5B_34 H 0.2354 1.1660 0.8879
H5C_34 H 0.2461 1.2292 0.8776

#END
