
#######################################################################
#
#                 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_squeeze_sq
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/a'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 -x,-y,-z
4 1/2+x,-y,z
_cell_length_a                   40.9519(13)
_cell_length_b                   25.0810(8)
_cell_length_c                   62.400(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.230(2)
_cell_angle_gamma                90
_cell_volume                     62390.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_1 N 0.3396(4) 0.1965(8) 0.48814(17)
C2_1 C 0.3676(5) 0.1634(5) 0.4930(2)
C3_1 C 0.3995(4) 0.1854(8) 0.4990(2)
H3_1 H 0.4182 0.1633 0.5022
C4_1 C 0.4035(4) 0.2404(9) 0.5002(2)
H4_1 H 0.4249 0.2551 0.5042
C5_1 C 0.3756(6) 0.2735(5) 0.4954(2)
H5_1 H 0.3782 0.3103 0.4962
C6_1 C 0.3436(4) 0.2515(8) 0.48934(18)
N7_2 N 0.2450(6) 0.3041(5) 0.4713(2)
C8_2 C 0.2697(4) 0.3432(10) 0.4762(2)
C9_2 C 0.2607(6) 0.3967(8) 0.4759(2)
H9_2 H 0.2772 0.4228 0.4792
C10_2 C 0.2270(8) 0.4111(6) 0.4706(2)
H10_2 H 0.2210 0.4469 0.4703
C11_2 C 0.2023(5) 0.3720(11) 0.4657(2)
H11_2 H 0.1798 0.3817 0.4621
C12_2 C 0.2113(5) 0.3186(8) 0.4660(2)
N1_3 N 0.1906(3) 0.1427(9) 0.45049(17)
C2_3 C 0.1741(5) 0.1889(6) 0.45436(19)
C3_3 C 0.1401(5) 0.1872(7) 0.4542(2)
H3_3 H 0.1290 0.2180 0.4568
C4_3 C 0.1226(3) 0.1393(10) 0.4501(2)
H4_3 H 0.0999 0.1382 0.4500
C5_3 C 0.1392(4) 0.0932(7) 0.44627(19)
H5_3 H 0.1275 0.0611 0.4436
C6_3 C 0.1732(4) 0.0949(7) 0.44644(16)
N1_4 N 0.2411(3) -0.0158(3) 0.43408(13)
C2_4 C 0.2122(2) -0.0360(5) 0.43921(14)
C3_4 C 0.2069(2) -0.0908(5) 0.43923(15)
H3_4 H 0.1876 -0.1043 0.4427
C4_4 C 0.2306(3) -0.1254(4) 0.43412(15)
C5_4 C 0.2595(2) -0.1052(3) 0.42899(11)
C6_4 C 0.2647(2) -0.0504(3) 0.42897(9)
C7_4 C 0.2936(2) -0.0302(4) 0.42384(13)
C8_4 C 0.3173(2) -0.0648(6) 0.41873(14)
C9_4 C 0.3120(3) -0.1195(6) 0.41875(15)
H9_4 H 0.3278 -0.1426 0.4153
C10_4 C 0.2831(3) -0.1397(4) 0.42388(15)
H10_4 H 0.2796 -0.1764 0.4239
F11_4 F 0.2968(2) 0.0235(4) 0.42364(15)
N1_5 N 0.39242(19) 0.0260(5) 0.40804(13)
C2_5 C 0.3988(3) -0.0284(5) 0.40763(14)
C3_5 C 0.4286(3) -0.0464(4) 0.40297(15)
H3_5 H 0.4328 -0.0828 0.4027
C4_5 C 0.4519(3) -0.0100(5) 0.39873(14)
C5_5 C 0.44548(17) 0.0444(5) 0.39915(9)
C6_5 C 0.41575(17) 0.0624(4) 0.40381(9)
C7_5 C 0.4094(3) 0.1167(4) 0.40422(14)
C8_5 C 0.4327(4) 0.1531(4) 0.39998(15)
C9_5 C 0.4624(3) 0.1352(6) 0.39533(15)
H9_5 H 0.4780 0.1595 0.3925
C10_5 C 0.4688(2) 0.0808(6) 0.39491(13)
H10_5 H 0.4887 0.0688 0.3918
F11_5 F 0.3804(2) 0.1321(3) 0.40768(15)
N1_6 N 0.3909(3) 0.2992(4) 0.39335(14)
C2_6 C 0.4258(3) 0.2978(5) 0.39954(15)
C3_6 C 0.4438(3) 0.3449(7) 0.40427(16)
H3_6 H 0.4671 0.3440 0.4084
C4_6 C 0.4271(3) 0.3934(6) 0.40281(16)
C5_6 C 0.3923(3) 0.3948(4) 0.39662(11)
C6_6 C 0.3742(3) 0.3477(4) 0.39189(10)
C7_6 C 0.3394(3) 0.3491(6) 0.38569(14)
C8_6 C 0.3226(3) 0.3977(7) 0.38423(16)
C9_6 C 0.3407(4) 0.4448(6) 0.38896(16)
H9_6 H 0.3295 0.4773 0.3880
C10_6 C 0.3755(4) 0.4434(4) 0.39516(15)
H10_6 H 0.3876 0.4749 0.3983
F11_6 F 0.3232(2) 0.3009(4) 0.38090(14)
N1_7 N 0.2225(2) 0.3546(5) 0.36282(13)
C2_7 C 0.2280(3) 0.4080(5) 0.36846(13)
C3_7 C 0.2010(4) 0.4419(4) 0.36785(14)
H3_7 H 0.2047 0.4776 0.3716
C4_7 C 0.1684(3) 0.4224(4) 0.36160(14)
C5_7 C 0.1629(2) 0.3690(4) 0.35596(10)
C6_7 C 0.1899(2) 0.3351(4) 0.35657(9)
C7_7 C 0.1844(3) 0.2817(4) 0.35093(13)
C8_7 C 0.1518(4) 0.2622(5) 0.34468(14)
C9_7 C 0.1248(3) 0.2961(7) 0.34407(14)
H9_7 H 0.1030 0.2831 0.3399
C10_7 C 0.1303(2) 0.3495(6) 0.34971(14)
H10_7 H 0.1122 0.3722 0.3493
F11_7 F 0.2111(2) 0.2486(4) 0.35375(15)
N1_8 N 0.1565(2) 0.1067(3) 0.33110(12)
C2_8 C 0.1259(3) 0.1192(4) 0.33599(12)
C3_8 C 0.1031(2) 0.0791(5) 0.33732(13)
H3_8 H 0.0827 0.0875 0.3406
C4_8 C 0.11082(17) 0.0263(4) 0.33377(14)
C5_8 C 0.14137(17) 0.0137(3) 0.32889(9)
C6_8 C 0.16420(17) 0.0539(3) 0.32755(8)
C7_8 C 0.19475(17) 0.0413(4) 0.32267(12)
C8_8 C 0.2025(2) -0.0114(4) 0.31912(13)
C9_8 C 0.1796(3) -0.0516(3) 0.32045(13)
H9_8 H 0.1848 -0.0869 0.3181
C10_8 C 0.1491(2) -0.0390(3) 0.32534(13)
H10_8 H 0.1338 -0.0659 0.3262
F11_8 F 0.2167(2) 0.0770(3) 0.32138(13)
N1_9 N 0.2910(3) -0.0160(6) 0.30303(14)
C2_9 C 0.2791(3) -0.0669(7) 0.30547(14)
C3_9 C 0.2978(4) -0.1113(5) 0.30236(16)
H3_9 H 0.2898 -0.1454 0.3040
C4_9 C 0.3286(4) -0.1046(5) 0.29681(16)
C5_9 C 0.3405(3) -0.0536(5) 0.29437(11)
C6_9 C 0.3218(3) -0.0093(5) 0.29748(10)
C7_9 C 0.3337(4) 0.0417(5) 0.29503(17)
C8_9 C 0.3645(4) 0.0483(7) 0.28948(18)
C9_9 C 0.3833(3) 0.0040(9) 0.28637(17)
H9_9 H 0.4038 0.0084 0.2827
C10_9 C 0.3713(3) -0.0470(7) 0.28882(16)
H10_9 H 0.3838 -0.0766 0.2867
F11_9 F 0.3158(3) 0.0811(4) 0.30061(17)
C1_37 C 0.3879(6) -0.0220(9) 0.5068(4)
H1A_37 H 0.3753 -0.0546 0.5048
H1B_37 H 0.3860 -0.0054 0.5203
H1C_37 H 0.4111 -0.0296 0.5073
C2_37 C 0.3348(5) 0.0158(8) 0.4823(5)
H2A_37 H 0.3263 -0.0113 0.4716
H2B_37 H 0.3280 0.0502 0.4762
H2C_37 H 0.3262 0.0102 0.4952
C3_37 C 0.3874(7) -0.0012(13) 0.4716(5)
H3A_37 H 0.3993 0.0284 0.4673
H3B_37 H 0.3692 -0.0111 0.4596
H3C_37 H 0.4024 -0.0308 0.4755
C4_37 C 0.3752(6) 0.0128(11) 0.4889(5)
C5_37 C 0.3953(11) 0.0742(12) 0.4979(5)
O6_37 O 0.4202(5) 0.0784(12) 0.5010(5)
N7_37 N 0.3650(4) 0.1093(6) 0.4907(3)
H7_37 H 0.3458 0.0951 0.4851
N8_37 N 0.3111(5) 0.2733(9) 0.4824(3)
H8_37 H 0.2950 0.2513 0.4775
C9_37 C 0.3027(9) 0.3265(13) 0.4828(3)
O10_37 O 0.3254(5) 0.3601(6) 0.4882(2)
C12_37 C 0.1868(7) 0.2786(11) 0.4614(3)
O13_37 O 0.1556(4) 0.2942(5) 0.45879(18)
N14_37 N 0.1955(4) 0.2288(7) 0.4588(2)
H14_37 H 0.2165 0.2219 0.4601
N15_37 N 0.1926(3) 0.0503(8) 0.44371(19)
H15_37 H 0.2126 0.0571 0.4422
C16_37 C 0.1839(6) -0.0035(8) 0.4431(3)
O17_37 O 0.1579(3) -0.0171(6) 0.4464(2)
N18_37 N 0.3445(3) -0.0386(5) 0.41406(19)
H18_37 H 0.3430 -0.0045 0.4126
C19_37 C 0.3729(5) -0.0609(9) 0.4115(2)
O20_37 O 0.3778(3) -0.1098(6) 0.4126(2)
N21_37 N 0.4234(4) 0.2081(8) 0.4000(2)
H21_37 H 0.4024 0.2154 0.3982
C22_37 C 0.4436(6) 0.2463(9) 0.4025(3)
O23_37 O 0.4743(4) 0.2449(5) 0.40570(19)
N24_37 N 0.2855(4) 0.3898(6) 0.37726(19)
H24_37 H 0.2789 0.3579 0.3734
C25_37 C 0.2615(6) 0.4258(11) 0.3763(3)
O26_37 O 0.2674(3) 0.4735(6) 0.3801(2)
N27_37 N 0.1486(4) 0.2079(7) 0.34022(19)
H27_37 H 0.1663 0.1910 0.3390
C28_37 C 0.1186(7) 0.1780(8) 0.3375(3)
O29_37 O 0.0925(3) 0.1935(5) 0.3390(2)
N30_37 N 0.2332(3) -0.0216(6) 0.3150(2)
H30_37 H 0.2456 0.0058 0.3144
C31_37 C 0.2470(5) -0.0712(11) 0.3116(3)
O32_37 O 0.2341(4) -0.1122(6) 0.3137(2)
N33_37 N 0.3775(5) 0.0983(8) 0.2899(2)
H33_37 H 0.3680 0.1217 0.2966
C34_37 C 0.4041(6) 0.1180(18) 0.2811(4)
O35_37 O 0.4187(5) 0.0901(8) 0.2723(3)
O36_37 O 0.4064(4) 0.1723(10) 0.2852(3)
C37_37 C 0.4343(12) 0.1988(17) 0.2807(5)
C38_37 C 0.4254(6) 0.2561(9) 0.2846(4)
H38A_37 H 0.4295 0.2782 0.2729
H38B_37 H 0.4389 0.2683 0.2984
H38C_37 H 0.4021 0.2583 0.2850
C39_37 C 0.4266(5) 0.2014(11) 0.2547(5)
H39A_37 H 0.4029 0.2055 0.2490
H39B_37 H 0.4340 0.1690 0.2491
H39C_37 H 0.4382 0.2311 0.2502
C40_37 C 0.4683(6) 0.1791(10) 0.2906(4)
H40A_37 H 0.4715 0.1449 0.2845
H40B_37 H 0.4711 0.1760 0.3062
H40C_37 H 0.4846 0.2037 0.2875
O1_54 O 0.2258(3) -0.1786(6) 0.4342(2)
C2_54 C 0.1954(4) -0.2059(7) 0.4382(3)
H2A_54 H 0.1914 -0.1957 0.4524
H2B_54 H 0.1758 -0.1968 0.4268
C3_54 C 0.2026(5) -0.2630(9) 0.4378(3)
H3_54 H 0.2060 -0.2729 0.4232
C4_54 C 0.2280(6) -0.2866(9) 0.4545(4)
H4A_54 H 0.2417 -0.3095 0.4479
H4B_54 H 0.2178 -0.3070 0.4642
H4C_54 H 0.2417 -0.2591 0.4627
C5_54 C 0.1692(6) -0.2892(10) 0.4414(4)
H5A_54 H 0.1703 -0.2918 0.4569
H5B_54 H 0.1667 -0.3241 0.4350
H5C_54 H 0.1504 -0.2675 0.4346
O1_55 O 0.4825(3) -0.0239(5) 0.39315(16)
C2_55 C 0.4872(4) -0.0770(7) 0.3915(3)
H2A_55 H 0.4700 -0.0915 0.3795
H2B_55 H 0.4854 -0.0945 0.4050
C3_55 C 0.5232(4) -0.0878(7) 0.3869(3)
H3_55 H 0.5233 -0.0687 0.3732
C4_55 C 0.5499(5) -0.0603(8) 0.4047(3)
H4A_55 H 0.5717 -0.0667 0.4020
H4B_55 H 0.5491 -0.0743 0.4189
H4C_55 H 0.5456 -0.0226 0.4045
C5_55 C 0.5285(5) -0.1468(7) 0.3820(3)
H5A_55 H 0.5076 -0.1621 0.3744
H5B_55 H 0.5368 -0.1655 0.3955
H5C_55 H 0.5445 -0.1495 0.3729
O1_56 O 0.4422(3) 0.4434(5) 0.40752(18)
C2_56 C 0.4773(5) 0.4429(9) 0.4151(3)
H2A_56 H 0.4878 0.4321 0.4034
H2B_56 H 0.4838 0.4181 0.4272
C3_56 C 0.4882(7) 0.5008(11) 0.4228(5)
H3_56 H 0.4805 0.5254 0.4105
C4_56 C 0.4701(9) 0.5137(15) 0.4411(6)
H4A_56 H 0.4640 0.5507 0.4403
H4B_56 H 0.4847 0.5063 0.4551
H4C_56 H 0.4503 0.4922 0.4392
C5_56 C 0.5269(5) 0.5017(8) 0.4292(3)
H5A_56 H 0.5355 0.4947 0.4164
H5B_56 H 0.5348 0.4749 0.4401
H5C_56 H 0.5344 0.5361 0.4351
O1_57 O 0.1412(3) 0.4517(5) 0.36154(17)
C2_57 C 0.1451(4) 0.5037(7) 0.3723(3)
H2A_57 H 0.1561 0.5284 0.3642
H2B_57 H 0.1585 0.5007 0.3872
C3_57 C 0.1100(5) 0.5230(8) 0.3723(3)
H3_57 H 0.0944 0.5230 0.3578
C4_57 C 0.0985(5) 0.4892(7) 0.3898(3)
H4A_57 H 0.0801 0.5065 0.3941
H4B_57 H 0.1168 0.4853 0.4025
H4C_57 H 0.0916 0.4546 0.3839
C5_57 C 0.1146(5) 0.5803(8) 0.3844(3)
H5A_57 H 0.0954 0.6022 0.3786
H5B_57 H 0.1344 0.5973 0.3819
H5C_57 H 0.1167 0.5755 0.3999
O1_58 O 0.0908(3) -0.0111(4) 0.33746(15)
C2_58 C 0.0599(5) 0.0026(8) 0.3448(3)
H2A_58 H 0.0446 0.0234 0.3338
H2B_58 H 0.0650 0.0221 0.3586
C3_58 C 0.0452(6) -0.0535(10) 0.3477(4)
H3_58 H 0.0236 -0.0430 0.3508
C4_58 C 0.0609(5) -0.0778(8) 0.3687(3)
H4A_58 H 0.0842 -0.0840 0.3692
H4B_58 H 0.0500 -0.1111 0.3702
H4C_58 H 0.0588 -0.0543 0.3804
C5_58 C 0.0336(5) -0.0854(8) 0.3289(3)
H5A_58 H 0.0195 -0.0644 0.3176
H5B_58 H 0.0211 -0.1149 0.3326
H5C_58 H 0.0525 -0.0984 0.3237
O1_59 O 0.3477(3) -0.1475(5) 0.29576(18)
C2_59 C 0.3380(4) -0.1980(7) 0.3021(3)
H2A_59 H 0.3204 -0.2121 0.2903
H2B_59 H 0.3287 -0.1937 0.3150
C3_59 C 0.3673(5) -0.2390(8) 0.3075(3)
H3_59 H 0.3868 -0.2256 0.3183
C4_59 C 0.3552(5) -0.2882(9) 0.3138(3)
H4A_59 H 0.3429 -0.3064 0.3009
H4B_59 H 0.3408 -0.2816 0.3236
H4C_59 H 0.3738 -0.3099 0.3210
C5_59 C 0.3749(5) -0.2481(8) 0.2844(3)
H5A_59 H 0.3581 -0.2711 0.2759
H5B_59 H 0.3965 -0.2643 0.2862
H5C_59 H 0.3746 -0.2145 0.2770
N1_10 N 0.2792(4) 0.1655(8) 0.2520(2)
C2_10 C 0.3041(5) 0.1979(6) 0.2472(2)
C3_10 C 0.3304(4) 0.1755(9) 0.2397(2)
H3_10 H 0.3471 0.1972 0.2365
C4_10 C 0.3318(4) 0.1206(9) 0.2369(2)
H4_10 H 0.3494 0.1056 0.2319
C5_10 C 0.3069(5) 0.0882(6) 0.2416(2)
H5_10 H 0.3078 0.0515 0.2398
C6_10 C 0.2806(4) 0.1106(7) 0.2492(2)
N1_11 N 0.2008(5) 0.0402(5) 0.26183(19)
C2_11 C 0.2223(3) 0.0015(8) 0.2571(2)
C3_11 C 0.2137(4) -0.0521(7) 0.2571(2)
H3_11 H 0.2281 -0.0780 0.2539
C4_11 C 0.1834(5) -0.0669(6) 0.2620(2)
H4_11 H 0.1776 -0.1028 0.2620
C5_11 C 0.1619(3) -0.0282(9) 0.2667(2)
H5_11 H 0.1417 -0.0381 0.2700
C6_11 C 0.1705(5) 0.0254(8) 0.2667(2)
N1_12 N 0.1475(2) 0.1986(8) 0.2820(2)
C2_12 C 0.1323(4) 0.1494(7) 0.27643(19)
C3_12 C 0.0979(4) 0.1439(6) 0.2742(2)
H3_12 H 0.0877 0.1110 0.2705
C4_12 C 0.0788(2) 0.1876(8) 0.2776(2)
H4_12 H 0.0558 0.1839 0.2761
C5_12 C 0.0940(4) 0.2368(7) 0.2832(2)
H5_12 H 0.0812 0.2660 0.2854
C6_12 C 0.1284(4) 0.2423(6) 0.2854(2)
N1_13 N 0.1946(4) 0.3625(5) 0.30522(16)
C2_13 C 0.1616(4) 0.3801(7) 0.30025(17)
C3_13 C 0.1544(3) 0.4336(7) 0.30291(18)
H3_13 H 0.1323 0.4453 0.2996
C4_13 C 0.1804(4) 0.4694(5) 0.31053(19)
C5_13 C 0.2134(3) 0.4518(5) 0.31550(13)
C6_13 C 0.2206(3) 0.3984(5) 0.31284(12)
C7_13 C 0.2536(4) 0.3808(7) 0.31781(18)
C8_13 C 0.2796(3) 0.4167(9) 0.32543(18)
C9_13 C 0.2724(4) 0.4701(8) 0.32809(18)
H9_13 H 0.2898 0.4941 0.3332
C10_13 C 0.2394(4) 0.4877(6) 0.32313(18)
H10_13 H 0.2346 0.5235 0.3249
F9_13 F 0.2587(2) 0.3270(4) 0.31607(14)
N1_14 N 0.3636(3) 0.3345(6) 0.33695(15)
C2_14 C 0.3673(4) 0.3896(6) 0.33751(16)
C3_14 C 0.3992(4) 0.4121(5) 0.34190(18)
H3_14 H 0.4017 0.4489 0.3423
C4_14 C 0.4274(3) 0.3794(6) 0.34575(17)
C5_14 C 0.4237(3) 0.3243(5) 0.34519(11)
C6_14 C 0.3918(3) 0.3018(5) 0.34080(11)
C7_14 C 0.3881(4) 0.2467(5) 0.34024(17)
C8_14 C 0.4163(5) 0.2141(5) 0.34408(19)
C9_14 C 0.4482(4) 0.2366(7) 0.34848(17)
H9_14 H 0.4670 0.2148 0.3510
C10_14 C 0.4519(3) 0.2917(7) 0.34903(16)
H10_14 H 0.4732 0.3067 0.3520
F11_14 F 0.3570(2) 0.2270(4) 0.33480(16)
N1_15 N 0.3888(3) 0.0616(4) 0.34743(14)
C2_15 C 0.4194(3) 0.0662(6) 0.34148(14)
C3_15 C 0.4366(2) 0.0206(7) 0.33776(14)
H3_15 H 0.4571 0.0237 0.3338
C4_15 C 0.4232(3) -0.0295(6) 0.33998(14)
C5_15 C 0.3927(3) -0.0340(4) 0.34593(10)
C6_15 C 0.3754(2) 0.0115(4) 0.34965(9)
C7_15 C 0.3448(2) 0.0069(5) 0.35560(13)
C8_15 C 0.3315(3) -0.0432(7) 0.35782(14)
C9_15 C 0.3487(4) -0.0887(5) 0.35410(15)
H9_15 H 0.3398 -0.1222 0.3556
C10_15 C 0.3793(4) -0.0841(4) 0.34815(15)
H10_15 H 0.3908 -0.1146 0.3457
F11_15 F 0.3282(2) 0.0483(4) 0.35944(13)
N1_16 N 0.2419(2) -0.0214(5) 0.37254(13)
C2_16 C 0.2489(3) -0.0747(5) 0.36932(13)
C3_16 C 0.2262(3) -0.1140(4) 0.37194(15)
H3_16 H 0.2308 -0.1496 0.3698
C4_16 C 0.1965(3) -0.1001(4) 0.37778(15)
C5_16 C 0.1895(2) -0.0468(4) 0.38100(10)
C6_16 C 0.21222(19) -0.0075(4) 0.37838(10)
C7_16 C 0.2052(3) 0.0458(4) 0.38159(15)
C8_16 C 0.1756(3) 0.0597(5) 0.38743(15)
C9_16 C 0.1529(2) 0.0204(6) 0.39005(14)
H9_16 H 0.1331 0.0297 0.3940
C10_16 C 0.1599(2) -0.0329(6) 0.38684(13)
H10_16 H 0.1447 -0.0592 0.3886
F11_16 F 0.2266(2) 0.0824(3) 0.37695(14)
N1_17 N 0.1780(3) 0.2178(4) 0.40023(13)
C2_17 C 0.1464(3) 0.1945(4) 0.39528(13)
C3_17 C 0.1181(3) 0.2255(5) 0.39477(13)
H3_17 H 0.0969 0.2099 0.3915
C4_17 C 0.1214(2) 0.2798(5) 0.39922(13)
C5_17 C 0.1531(2) 0.3031(4) 0.40417(9)
C6_17 C 0.1814(2) 0.2721(4) 0.40467(9)
C7_17 C 0.2130(2) 0.2954(5) 0.40963(13)
C8_17 C 0.2163(3) 0.3496(5) 0.41407(13)
C9_17 C 0.1880(4) 0.3806(4) 0.41357(14)
H9_17 H 0.1903 0.4170 0.4165
C10_17 C 0.1564(3) 0.3574(4) 0.40862(14)
H10_17 H 0.1375 0.3781 0.4083
F11_17 F 0.23920(19) 0.2646(3) 0.40999(13)
N1_18 N 0.3166(3) 0.3684(5) 0.43481(13)
C2_18 C 0.3000(3) 0.4169(6) 0.43431(14)
C3_18 C 0.3181(4) 0.4633(5) 0.44090(17)
H3_18 H 0.3070 0.4957 0.4406
C4_18 C 0.3529(4) 0.4611(4) 0.44799(16)
C5_18 C 0.3695(3) 0.4126(5) 0.44849(11)
C6_18 C 0.3513(3) 0.3663(4) 0.44190(11)
C7_18 C 0.3679(4) 0.3178(5) 0.44240(17)
C8_18 C 0.4026(4) 0.3157(7) 0.44948(18)
C9_18 C 0.4208(3) 0.3620(9) 0.45607(17)
H9_18 H 0.4440 0.3606 0.4608
C10_18 C 0.4042(3) 0.4105(7) 0.45558(15)
H10_18 H 0.4163 0.4415 0.4600
F11_18 F 0.3506(2) 0.2769(4) 0.43606(15)
C1_38 C 0.2727(7) 0.3479(18) 0.2633(7)
H1A_38 H 0.2693 0.3814 0.2699
H1B_38 H 0.2703 0.3193 0.2730
H1C_38 H 0.2564 0.3439 0.2496
C2_38 C 0.3107(6) 0.3892(9) 0.2420(4)
H2A_38 H 0.3237 0.3756 0.2322
H2B_38 H 0.3216 0.4202 0.2494
H2C_38 H 0.2887 0.3986 0.2337
C3_38 C 0.3079(7) 0.3465(10) 0.2590(4)
C4_38 C 0.3332(8) 0.3656(19) 0.2798(6)
H4A_38 H 0.3537 0.3762 0.2759
H4B_38 H 0.3378 0.3372 0.2903
H4C_38 H 0.3240 0.3954 0.2860
C5_38 C 0.3206(10) 0.2915(15) 0.2477(6)
O6_38 O 0.3448(5) 0.2867(7) 0.2426(3)
N7_38 N 0.2999(5) 0.2516(9) 0.2526(3)
H7_38 H 0.2842 0.2600 0.2590
N8_38 N 0.2551(4) 0.0814(11) 0.2533(3)
H8_38 H 0.2385 0.0976 0.2567
C9_38 C 0.2547(7) 0.0258(11) 0.2522(3)
O10_38 O 0.2734(3) -0.0001(6) 0.2469(2)
C11_38 C 0.1441(12) 0.0598(12) 0.2716(4)
O12_38 O 0.1166(5) 0.0403(11) 0.2748(3)
N13_38 N 0.1529(4) 0.1127(11) 0.2724(3)
H13_38 H 0.1721 0.1218 0.2703
N14_38 N 0.1434(5) 0.2841(11) 0.2890(3)
H14_38 H 0.1643 0.2800 0.2890
C15_38 C 0.1362(6) 0.3395(14) 0.2935(3)
O16_38 O 0.1051(4) 0.3540(6) 0.28869(19)
N17_38 N 0.3094(5) 0.3933(9) 0.3303(3)
H17_38 H 0.3112 0.3592 0.3297
C18_38 C 0.3394(15) 0.427(3) 0.3368(9)
O19_38 O 0.3398(6) 0.4676(9) 0.3307(3)
N20_38 N 0.4091(4) 0.1617(9) 0.3440(2)
H20_38 H 0.3895 0.1521 0.3454
C21_38 C 0.4335(7) 0.1203(8) 0.3415(3)
O22_38 O 0.4604(3) 0.1287(6) 0.3389(2)
N23_38 N 0.2998(4) -0.0455(6) 0.36229(18)
H23_38 H 0.2912 -0.0155 0.3647
C24_38 C 0.2797(4) -0.0918(11) 0.3634(3)
O25_38 O 0.2886(3) -0.1354(5) 0.3618(2)
N26_38 N 0.1711(3) 0.1144(6) 0.39126(17)
H26_38 H 0.1887 0.1343 0.3932
C27_38 C 0.1428(6) 0.1378(7) 0.3921(3)
O28_38 O 0.1153(3) 0.1168(4) 0.38885(19)
N29_38 N 0.2517(3) 0.3636(6) 0.4211(2)
H29_38 H 0.2657 0.3377 0.4223
C30_38 C 0.2651(7) 0.4130(11) 0.4261(4)
O31_38 O 0.2462(3) 0.4524(6) 0.4258(2)
N32_38 N 0.4173(5) 0.2647(6) 0.4500(2)
H32_38 H 0.4063 0.2371 0.4441
C33_38 C 0.4551(13) 0.263(2) 0.4620(7)
O34_38 O 0.4708(6) 0.2829(13) 0.4696(5)
O35_38 O 0.4516(3) 0.2008(8) 0.4582(2)
C36_38 C 0.4820(6) 0.1672(12) 0.4664(4)
C37_38 C 0.4730(5) 0.1082(11) 0.4607(4)
H37A_38 H 0.4630 0.1050 0.4453
H37B_38 H 0.4574 0.0961 0.4690
H37C_38 H 0.4930 0.0869 0.4643
C38_38 C 0.4920(5) 0.1786(10) 0.4894(5)
H38A_38 H 0.4933 0.1460 0.4976
H38B_38 H 0.4759 0.2019 0.4935
H38C_38 H 0.5136 0.1956 0.4926
C39_38 C 0.5099(6) 0.1941(9) 0.4554(4)
H39A_38 H 0.5058 0.1842 0.4402
H39B_38 H 0.5317 0.1820 0.4629
H39C_38 H 0.5087 0.2322 0.4566
O1_60 O 0.1718(5) 0.5219(8) 0.3164(3)
C2_60 C 0.1338(7) 0.5372(12) 0.3109(5)
H2A_60 H 0.1236 0.5370 0.2952
H2B_60 H 0.1206 0.5159 0.3188
C3_60 C 0.1416(6) 0.5944(10) 0.3205(4)
H3_60 H 0.1497 0.5886 0.3364
C4_60 C 0.1639(9) 0.6348(14) 0.3153(5)
H4A_60 H 0.1586 0.6687 0.3208
H4B_60 H 0.1610 0.6368 0.2996
H4C_60 H 0.1867 0.6256 0.3220
C5_60 C 0.1096(8) 0.6141(12) 0.3184(4)
H5A_60 H 0.1098 0.6521 0.3166
H5B_60 H 0.1017 0.6056 0.3313
H5C_60 H 0.0949 0.5983 0.3057
O1_61 O 0.4606(4) 0.4009(6) 0.3521(2)
C2_61 C 0.4657(6) 0.4594(9) 0.3509(3)
H2A_61 H 0.4567 0.4784 0.3618
H2B_61 H 0.4558 0.4733 0.3364
C3_61 C 0.5041(6) 0.4622(11) 0.3560(4)
H3_61 H 0.5161 0.4467 0.3700
C4_61 C 0.5082(7) 0.5218(12) 0.3534(4)
H4A_61 H 0.5292 0.5332 0.3625
H4B_61 H 0.4902 0.5403 0.3577
H4C_61 H 0.5078 0.5298 0.3382
C5_61 C 0.5127(7) 0.4415(12) 0.3365(5)
H5A_61 H 0.5001 0.4600 0.3238
H5B_61 H 0.5075 0.4041 0.3352
H5C_61 H 0.5363 0.4465 0.3375
O1_62 O 0.4365(3) -0.0741(5) 0.33492(18)
C2_62 C 0.4656(5) -0.0634(8) 0.3247(3)
H2A_62 H 0.4843 -0.0477 0.3352
H2B_62 H 0.4592 -0.0401 0.3120
C3_62 C 0.4748(6) -0.1227(10) 0.3175(4)
H3_62 H 0.4797 -0.1460 0.3305
C4_62 C 0.4457(5) -0.1455(8) 0.3003(3)
H4A_62 H 0.4384 -0.1198 0.2888
H4B_62 H 0.4274 -0.1537 0.3071
H4C_62 H 0.4528 -0.1774 0.2942
C5_62 C 0.5099(10) -0.1157(15) 0.3073(6)
H5A_62 H 0.5034 -0.1077 0.2919
H5B_62 H 0.5225 -0.1484 0.3095
H5C_62 H 0.5234 -0.0873 0.3149
O1_63 O 0.1735(3) -0.1364(5) 0.38103(17)
C2_63 C 0.1803(6) -0.1929(9) 0.3756(4)
H2A_63 H 0.1982 -0.2084 0.3868
H2B_63 H 0.1861 -0.1955 0.3614
C3_63 C 0.1460(5) -0.2203(8) 0.3752(3)
H3_63 H 0.1399 -0.2155 0.3894
C4_63 C 0.1526(5) -0.2833(8) 0.3711(3)
H4A_63 H 0.1326 -0.2989 0.3622
H4B_63 H 0.1585 -0.3015 0.3850
H4C_63 H 0.1706 -0.2866 0.3637
C5_63 C 0.1171(6) -0.2041(11) 0.3565(4)
H5A_63 H 0.1137 -0.1663 0.3570
H5B_63 H 0.0971 -0.2223 0.3579
H5C_63 H 0.1223 -0.2133 0.3427
O1_64 O 0.0941(3) 0.3130(5) 0.40048(18)
C2_64 C 0.0604(8) 0.2961(13) 0.3942(5)
H2A_64 H 0.0564 0.2682 0.4041
H2B_64 H 0.0559 0.2817 0.3794
C3_64 C 0.0360(7) 0.3452(12) 0.3951(5)
H3_64 H 0.0417 0.3708 0.4073
C4_64 C 0.0360(9) 0.3629(14) 0.3719(5)
H4A_64 H 0.0378 0.3323 0.3630
H4B_64 H 0.0548 0.3861 0.3723
H4C_64 H 0.0156 0.3816 0.3658
C5_64 C 0.0009(7) 0.3164(12) 0.3901(5)
H5A_64 H 0.0005 0.2890 0.3794
H5B_64 H -0.0165 0.3419 0.3846
H5C_64 H -0.0028 0.3007 0.4034
O1_65 O 0.3684(3) 0.5062(6) 0.4542(2)
C2_65 C 0.3539(6) 0.5568(10) 0.4565(4)
H2A_65 H 0.3358 0.5525 0.4640
H2B_65 H 0.3447 0.5717 0.4421
C3_65 C 0.3810(8) 0.5960(12) 0.4700(5)
H3_65 H 0.3968 0.5847 0.4835
C4_65 C 0.3639(10) 0.6519(14) 0.4679(7)
H4A_65 H 0.3793 0.6776 0.4760
H4B_65 H 0.3442 0.6505 0.4738
H4C_65 H 0.3578 0.6622 0.4527
C5_65 C 0.3928(11) 0.6103(18) 0.4489(6)
H5A_65 H 0.3935 0.5786 0.4404
H5B_65 H 0.4149 0.6257 0.4529
H5C_65 H 0.3776 0.6355 0.4404
N1_19 N 0.7378(3) 0.3252(8) 0.24905(18)
C2_19 C 0.7370(3) 0.2704(8) 0.25199(19)
C3_19 C 0.7103(5) 0.2470(6) 0.2588(2)
H3_19 H 0.7098 0.2103 0.2608
C4_19 C 0.6843(4) 0.2786(9) 0.2627(2)
H4_19 H 0.6665 0.2630 0.2672
C5_19 C 0.6851(3) 0.3335(8) 0.2597(2)
H5_19 H 0.6678 0.3546 0.2623
C6_19 C 0.7118(5) 0.3568(6) 0.2529(2)
N1_20 N 0.8208(4) 0.2070(5) 0.23708(17)
C2_20 C 0.7965(3) 0.1729(8) 0.24158(19)
C3_20 C 0.8017(4) 0.1181(7) 0.2422(2)
H3_20 H 0.7854 0.0953 0.2452
C4_20 C 0.8314(5) 0.0974(4) 0.2384(2)
H4_20 H 0.8349 0.0607 0.2388
C5_20 C 0.8557(4) 0.1314(7) 0.2339(2)
H5_20 H 0.8755 0.1176 0.2313
C6_20 C 0.8505(3) 0.1862(6) 0.23323(17)
N1_21 N 0.86578(18) 0.3661(5) 0.21764(15)
C2_21 C 0.8830(3) 0.3181(4) 0.22145(18)
C3_21 C 0.9168(3) 0.3159(4) 0.22093(19)
H3_21 H 0.9283 0.2837 0.2235
C4_21 C 0.93323(18) 0.3617(5) 0.21659(19)
H4_21 H 0.9558 0.3602 0.2162
C5_21 C 0.9160(3) 0.4097(4) 0.2128(2)
H5_21 H 0.9270 0.4404 0.2099
C6_21 C 0.8822(3) 0.4120(4) 0.21331(18)
N1_22 N 0.8120(3) 0.5269(4) 0.19390(14)
C2_22 C 0.8447(3) 0.5462(6) 0.19792(14)
C3_22 C 0.8504(3) 0.6005(7) 0.19639(15)
H3_22 H 0.8723 0.6135 0.1991
C4_22 C 0.8235(3) 0.6356(5) 0.19085(15)
C5_22 C 0.7909(3) 0.6163(4) 0.18683(11)
C6_22 C 0.7851(3) 0.5620(4) 0.18836(10)
C7_22 C 0.7525(3) 0.5427(5) 0.18435(15)
C8_22 C 0.7255(3) 0.5777(6) 0.17881(16)
C9_22 C 0.7313(3) 0.6320(6) 0.17728(16)
H9_22 H 0.7133 0.6555 0.1736
C10_22 C 0.7639(4) 0.6513(4) 0.18129(16)
H10_22 H 0.7678 0.6877 0.1803
F11_22 F 0.74713(19) 0.4921(4) 0.18356(14)
N1_23 N 0.64066(17) 0.4913(4) 0.16762(13)
C2_23 C 0.6350(3) 0.5458(4) 0.16869(15)
C3_23 C 0.6025(3) 0.5650(3) 0.16617(16)
H3_23 H 0.5988 0.6014 0.1669
C4_23 C 0.5757(2) 0.5297(3) 0.16258(15)
C5_23 C 0.58128(16) 0.4752(3) 0.16151(10)
C6_23 C 0.61378(15) 0.4560(3) 0.16403(9)
C7_23 C 0.6194(2) 0.4015(3) 0.16295(14)
C8_23 C 0.5925(3) 0.3662(3) 0.15936(14)
C9_23 C 0.5600(2) 0.3854(4) 0.15684(14)
H9_23 H 0.5420 0.3618 0.1544
C10_23 C 0.55440(15) 0.4399(4) 0.15791(14)
H10_23 H 0.5327 0.4528 0.1562
F11_23 F 0.6490(2) 0.3842(3) 0.16501(15)
N1_24 N 0.6256(3) 0.2170(3) 0.15354(13)
C2_24 C 0.5942(3) 0.2192(4) 0.15843(14)
C3_24 C 0.5771(2) 0.1723(5) 0.16064(15)
H3_24 H 0.5561 0.1738 0.1639
C4_24 C 0.5915(2) 0.1233(4) 0.15795(14)
C5_24 C 0.6229(2) 0.1211(3) 0.15306(10)
C6_24 C 0.6400(2) 0.1679(3) 0.15085(9)
C7_24 C 0.6714(2) 0.1657(5) 0.14595(13)
C8_24 C 0.6858(2) 0.1167(6) 0.14327(13)
C9_24 C 0.6687(3) 0.0698(5) 0.14548(13)
H9_24 H 0.6783 0.0370 0.1437
C10_24 C 0.6373(3) 0.0720(3) 0.15037(13)
H10_24 H 0.6259 0.0407 0.1518
F11_24 F 0.68696(19) 0.2104(3) 0.14338(13)
N1_25 N 0.77404(18) 0.1500(4) 0.12720(11)
C2_25 C 0.7697(2) 0.0962(5) 0.13109(12)
C3_25 C 0.7937(3) 0.0594(4) 0.12826(14)
H3_25 H 0.7908 0.0234 0.1309
C4_25 C 0.8221(3) 0.0764(4) 0.12154(14)
C5_25 C 0.82647(17) 0.1302(4) 0.11765(9)
C6_25 C 0.80242(17) 0.1670(3) 0.12048(9)
C7_25 C 0.8068(3) 0.2208(3) 0.11659(13)
C8_25 C 0.8351(3) 0.2378(4) 0.10987(14)
C9_25 C 0.8592(2) 0.2010(6) 0.10704(13)
H9_25 H 0.8782 0.2124 0.1025
C10_25 C 0.85485(18) 0.1472(5) 0.11093(13)
H10_25 H 0.8709 0.1226 0.1090
F11_25 F 0.78483(18) 0.2557(3) 0.12215(13)
N1_26 N 0.8257(3) 0.3951(3) 0.09615(13)
C2_26 C 0.8586(3) 0.3771(4) 0.10082(13)
C3_26 C 0.8848(2) 0.4129(5) 0.10163(13)
H3_26 H 0.9068 0.4008 0.1048
C4_26 C 0.8780(2) 0.4668(5) 0.09777(13)
C5_26 C 0.8450(2) 0.4848(3) 0.09310(9)
C6_26 C 0.8189(2) 0.4490(3) 0.09229(9)
C7_26 C 0.7859(2) 0.4671(4) 0.08762(13)
C8_26 C 0.7791(3) 0.5210(5) 0.08377(14)
C9_26 C 0.8052(3) 0.5568(4) 0.08458(14)
H9_26 H 0.8007 0.5929 0.0820
C10_26 C 0.8382(3) 0.5387(3) 0.08924(13)
H10_26 H 0.8557 0.5627 0.0898
F11_26 F 0.7609(2) 0.4328(3) 0.08646(14)
N1_27 N 0.6773(2) 0.5302(5) 0.06624(13)
C2_27 C 0.6930(2) 0.5795(5) 0.06701(14)
C3_27 C 0.6739(3) 0.6257(4) 0.06251(16)
H3_27 H 0.6844 0.6587 0.0630
C4_27 C 0.6391(3) 0.6226(4) 0.05723(16)
C5_27 C 0.6233(2) 0.5733(4) 0.05646(11)
C6_27 C 0.6424(2) 0.5271(4) 0.06096(10)
C7_27 C 0.6267(3) 0.4778(4) 0.06019(15)
C8_27 C 0.5919(3) 0.4747(5) 0.05491(16)
C9_27 C 0.5728(2) 0.5208(7) 0.05041(15)
H9_27 H 0.5495 0.5188 0.0469
C10_27 C 0.5885(2) 0.5702(6) 0.05118(15)
H10_27 H 0.5758 0.6011 0.0482
F11_27 F 0.6461(2) 0.4332(4) 0.06443(15)
C1_39 C 0.7042(7) 0.5049(13) 0.2444(5)
C2_39 C 0.6756(11) 0.5265(17) 0.2270(7)
H2A_39 H 0.6627 0.4975 0.2194
H2B_39 H 0.6843 0.5475 0.2167
H2C_39 H 0.6616 0.5484 0.2338
C3_39 C 0.7304(7) 0.5080(11) 0.2327(5)
H3A_39 H 0.7247 0.4864 0.2197
H3B_39 H 0.7510 0.4954 0.2419
H3C_39 H 0.7331 0.5444 0.2286
C4_39 C 0.7032(7) 0.5556(12) 0.2578(5)
H4A_39 H 0.6835 0.5552 0.2637
H4B_39 H 0.7026 0.5863 0.2486
H4C_39 H 0.7228 0.5572 0.2697
C5_39 C 0.6974(7) 0.4504(14) 0.2518(4)
O6_39 O 0.6723(4) 0.4469(6) 0.2600(2)
N7_39 N 0.7169(5) 0.4083(8) 0.2491(3)
H7_39 H 0.7345 0.4156 0.2443
N8_39 N 0.7624(3) 0.2473(9) 0.2470(2)
H8_39 H 0.7775 0.2666 0.2432
C9_39 C 0.7662(7) 0.1911(14) 0.2478(4)
O10_39 O 0.7450(4) 0.1598(6) 0.2525(2)
C11_39 C 0.8724(6) 0.2312(13) 0.2276(3)
O12_39 O 0.9007(4) 0.2110(6) 0.2241(2)
N13_39 N 0.8631(4) 0.2788(8) 0.2249(3)
H13_39 H 0.8427 0.2864 0.2253
N14_39 N 0.8617(4) 0.4567(8) 0.2082(2)
H14_39 H 0.8404 0.4515 0.2064
C15_39 C 0.8711(6) 0.5056(9) 0.2059(4)
O16_39 O 0.8994(3) 0.5215(5) 0.20823(19)
N17_39 N 0.6934(4) 0.5534(5) 0.1736(2)
H17_39 H 0.6924 0.5200 0.1704
C18_39 C 0.6651(5) 0.5783(11) 0.1734(3)
O19_39 O 0.6612(3) 0.6278(7) 0.1780(3)
N20_39 N 0.6014(3) 0.3119(6) 0.1588(2)
H20_39 H 0.6212 0.3038 0.1573
C21_39 C 0.5799(7) 0.2724(7) 0.1606(3)
O22_39 O 0.5517(3) 0.2757(5) 0.1639(2)
N23_39 N 0.7184(3) 0.1206(6) 0.13867(19)
H23_39 H 0.7255 0.1522 0.1370
C24_39 C 0.7392(4) 0.0795(10) 0.1366(3)
O25_39 O 0.7334(3) 0.0331(5) 0.14043(19)
N26_39 N 0.8370(3) 0.2917(5) 0.10649(18)
H26_39 H 0.8188 0.3097 0.1056
C27_39 C 0.8649(5) 0.3199(7) 0.1044(2)
O28_39 O 0.8910(3) 0.3016(4) 0.10444(17)
N29_39 N 0.7439(4) 0.5326(6) 0.07843(19)
H29_39 H 0.7305 0.5062 0.0783
C30_39 C 0.7293(4) 0.5821(10) 0.0734(3)
O31_39 O 0.7448(3) 0.6231(5) 0.0741(2)
N32_39 N 0.5801(4) 0.4218(7) 0.0537(2)
H32_39 H 0.5946 0.3969 0.0578
C33_39 C 0.5496(7) 0.4084(13) 0.0469(4)
O34_39 O 0.5249(4) 0.4331(6) 0.0441(2)
O35_39 O 0.5458(3) 0.3523(7) 0.0460(2)
C36_39 C 0.5263(5) 0.2663(9) 0.0398(4)
H36A_39 H 0.5145 0.2452 0.0277
H36B_39 H 0.5221 0.2526 0.0533
H36C_39 H 0.5500 0.2650 0.0404
C37_39 C 0.5141(6) 0.3247(10) 0.0367(5)
C38_39 C 0.4870(5) 0.3366(6) 0.0498(3)
H38A_39 H 0.4765 0.3702 0.0452
H38B_39 H 0.4974 0.3380 0.0653
H38C_39 H 0.4704 0.3088 0.0472
C39_39 C 0.5024(5) 0.3334(10) 0.0131(4)
H39A_39 H 0.5203 0.3482 0.0073
H39B_39 H 0.4838 0.3576 0.0104
H39C_39 H 0.4955 0.3000 0.0059
O1_42 O 0.8279(3) 0.6875(5) 0.18711(18)
C2_42 C 0.8642(4) 0.7077(6) 0.1912(3)
H2A_42 H 0.8773 0.6972 0.2055
H2B_42 H 0.8753 0.6956 0.1799
C3_42 C 0.8578(5) 0.7674(8) 0.1898(3)
H3_42 H 0.8480 0.7762 0.2023
C4_42 C 0.8918(6) 0.7973(9) 0.1940(4)
H4A_42 H 0.9059 0.7812 0.1854
H4B_42 H 0.9027 0.7953 0.2093
H4C_42 H 0.8880 0.8340 0.1897
C5_42 C 0.8341(5) 0.7878(9) 0.1701(4)
H5A_42 H 0.8447 0.7886 0.1579
H5B_42 H 0.8272 0.8233 0.1730
H5C_42 H 0.8147 0.7650 0.1666
O1_43 O 0.5426(3) 0.5484(4) 0.15983(16)
C2_43 C 0.5387(4) 0.6014(7) 0.1683(3)
H2A_43 H 0.5468 0.6286 0.1598
H2B_43 H 0.5503 0.6046 0.1836
C3_43 C 0.4995(4) 0.6051(7) 0.1654(3)
H3_43 H 0.4885 0.5987 0.1499
C4_43 C 0.4874(4) 0.5666(7) 0.1791(3)
H4A_43 H 0.4645 0.5744 0.1792
H4B_43 H 0.5010 0.5685 0.1939
H4C_43 H 0.4889 0.5314 0.1734
C5_43 C 0.4935(5) 0.6665(8) 0.1716(3)
H5A_43 H 0.4971 0.6896 0.1601
H5B_43 H 0.5089 0.6757 0.1852
H5C_43 H 0.4709 0.6708 0.1733
O1_44 O 0.5773(3) 0.0768(4) 0.16050(15)
C2_44 C 0.5460(4) 0.0797(6) 0.1703(2)
H2A_44 H 0.5508 0.0984 0.1842
H2B_44 H 0.5276 0.0975 0.1602
C3_44 C 0.5382(5) 0.0238(8) 0.1731(3)
H3_44 H 0.5330 0.0056 0.1588
C4_44 C 0.5646(5) -0.0066(8) 0.1892(3)
H4A_44 H 0.5768 -0.0291 0.1813
H4B_44 H 0.5540 -0.0283 0.1984
H4C_44 H 0.5797 0.0180 0.1982
C5_44 C 0.5061(5) 0.0207(8) 0.1847(3)
H5A_44 H 0.4869 0.0368 0.1751
H5B_44 H 0.5113 0.0395 0.1984
H5C_44 H 0.5012 -0.0159 0.1872
O1_45 O 0.8483(2) 0.0424(4) 0.11904(15)
C2_45 C 0.8490(4) -0.0108(6) 0.1287(3)
H2A_45 H 0.8313 -0.0327 0.1201
H2B_45 H 0.8458 -0.0084 0.1436
C3_45 C 0.8824(5) -0.0350(7) 0.1289(3)
H3_45 H 0.8865 -0.0342 0.1141
C4_45 C 0.9097(6) -0.0076(10) 0.1442(4)
H4A_45 H 0.9305 -0.0143 0.1400
H4B_45 H 0.9112 -0.0206 0.1588
H4C_45 H 0.9054 0.0300 0.1437
C5_45 C 0.8829(6) -0.0941(9) 0.1372(4)
H5A_45 H 0.9029 -0.1115 0.1351
H5B_45 H 0.8636 -0.1126 0.1289
H5C_45 H 0.8826 -0.0945 0.1525
O1_46 O 0.9033(3) 0.5036(4) 0.09968(15)
C2_46 C 0.9374(4) 0.4875(6) 0.1052(2)
H2A_46 H 0.9429 0.4688 0.0929
H2B_46 H 0.9412 0.4636 0.1177
C3_46 C 0.9588(4) 0.5351(7) 0.1106(3)
H3_46 H 0.9822 0.5234 0.1130
C4_46 C 0.9516(5) 0.5771(7) 0.0898(3)
H4A_46 H 0.9529 0.5586 0.0766
H4B_46 H 0.9681 0.6050 0.0926
H4C_46 H 0.9296 0.5922 0.0882
C5_46 C 0.9549(4) 0.5647(7) 0.1312(3)
H5A_46 H 0.9727 0.5901 0.1354
H5B_46 H 0.9557 0.5397 0.1429
H5C_46 H 0.9337 0.5830 0.1282
O1_47 O 0.6177(3) 0.6654(5) 0.05391(17)
C2_47 C 0.6345(5) 0.7193(8) 0.0534(3)
H2A_47 H 0.6442 0.7230 0.0407
H2B_47 H 0.6515 0.7259 0.0668
C3_47 C 0.6025(6) 0.7569(9) 0.0517(3)
H3_47 H 0.6108 0.7936 0.0518
C4_47 C 0.5859(6) 0.7510(10) 0.0745(4)
H4A_47 H 0.5720 0.7814 0.0755
H4B_47 H 0.6037 0.7491 0.0875
H4C_47 H 0.5726 0.7192 0.0733
C5_47 C 0.5770(12) 0.7479(18) 0.0274(8)
H5A_47 H 0.5715 0.7107 0.0254
H5B_47 H 0.5879 0.7594 0.0161
H5C_47 H 0.5569 0.7681 0.0265
N1_28 N 0.6634(3) 0.3524(7) 0.01564(18)
C2_28 C 0.6351(4) 0.3202(5) 0.0121(2)
C3_28 C 0.6033(3) 0.3431(6) 0.00723(19)
H3_28 H 0.5843 0.3216 0.0049
C4_28 C 0.5999(3) 0.3983(6) 0.00580(19)
H4_28 H 0.5787 0.4136 0.0025
C5_28 C 0.6283(4) 0.4304(4) 0.0093(2)
H5_28 H 0.6260 0.4673 0.0083
C6_28 C 0.6600(3) 0.4075(6) 0.01421(19)
N1_29 N 0.7556(5) 0.4685(5) 0.02860(16)
C2_29 C 0.7299(4) 0.5060(8) 0.0244(2)
C3_29 C 0.7375(5) 0.5600(7) 0.0244(2)
H3_29 H 0.7203 0.5851 0.0216
C4_29 C 0.7708(6) 0.5765(5) 0.0286(2)
H4_29 H 0.7758 0.6127 0.0286
C5_29 C 0.7964(4) 0.5390(8) 0.0328(2)
H5_29 H 0.8187 0.5501 0.0357
C6_29 C 0.7888(4) 0.4850(7) 0.03284(18)
N1_30 N 0.8137(3) 0.3053(9) 0.04743(17)
C2_30 C 0.8292(5) 0.3525(6) 0.04356(19)
C3_30 C 0.8627(5) 0.3522(8) 0.0424(2)
H3_30 H 0.8731 0.3838 0.0398
C4_30 C 0.8807(3) 0.3048(11) 0.0451(2)
H4_30 H 0.9032 0.3046 0.0444
C5_30 C 0.8653(5) 0.2576(8) 0.0490(2)
H5_30 H 0.8773 0.2258 0.0508
C6_30 C 0.8318(5) 0.2578(7) 0.05017(17)
N1_31 N 0.7705(3) 0.1472(4) 0.06586(14)
C2_31 C 0.7992(3) 0.1270(6) 0.06053(14)
C3_31 C 0.8053(2) 0.0725(6) 0.06151(15)
H3_31 H 0.8245 0.0590 0.0579
C4_31 C 0.7826(3) 0.0380(4) 0.06783(15)
C5_31 C 0.7539(2) 0.0582(3) 0.07316(10)
C6_31 C 0.7478(2) 0.1127(3) 0.07217(10)
C7_31 C 0.7190(2) 0.1329(4) 0.07750(14)
C8_31 C 0.6963(2) 0.0984(6) 0.08382(14)
C9_31 C 0.7024(3) 0.0439(6) 0.08481(14)
H9_31 H 0.6872 0.0208 0.0890
C10_31 C 0.7312(3) 0.0237(4) 0.07948(15)
H10_31 H 0.7352 -0.0128 0.0801
F11_31 F 0.7135(2) 0.1855(4) 0.07738(14)
N1_32 N 0.6173(2) 0.1829(5) 0.09418(12)
C2_32 C 0.6118(3) 0.1282(5) 0.09335(13)
C3_32 C 0.5817(3) 0.1078(4) 0.09650(15)
H3_32 H 0.5780 0.0712 0.0960
C4_32 C 0.5571(3) 0.1421(5) 0.10048(15)
C5_32 C 0.56258(18) 0.1968(5) 0.10130(10)
C6_32 C 0.59269(18) 0.2172(4) 0.09815(9)
C7_32 C 0.5982(3) 0.2720(4) 0.09898(14)
C8_32 C 0.5736(4) 0.3063(4) 0.10295(16)
C9_32 C 0.5435(3) 0.2859(5) 0.10610(16)
H9_32 H 0.5270 0.3089 0.1088
C10_32 C 0.5380(2) 0.2312(6) 0.10528(15)
H10_32 H 0.5178 0.2175 0.1074
F11_32 F 0.6268(2) 0.2899(3) 0.09517(14)
N1_33 N 0.60918(19) 0.4568(3) 0.10957(12)
C2_33 C 0.5744(2) 0.4537(3) 0.10487(13)
C3_33 C 0.55534(15) 0.5001(4) 0.10287(15)
H3_33 H 0.5321 0.4981 0.0997
C4_33 C 0.57112(18) 0.5495(3) 0.10557(15)
C5_33 C 0.60592(18) 0.5526(3) 0.11028(10)
C6_33 C 0.62495(15) 0.5062(3) 0.11228(9)
C7_33 C 0.65976(15) 0.5092(4) 0.11698(13)
C8_33 C 0.67553(19) 0.5586(5) 0.11968(14)
C9_33 C 0.6565(3) 0.6050(4) 0.11768(14)
H9_33 H 0.6671 0.6381 0.1195
C10_33 C 0.6217(3) 0.6020(3) 0.11298(15)
H10_33 H 0.6090 0.6330 0.1116
F11_33 F 0.6770(2) 0.4649(3) 0.12039(14)
N1_34 N 0.7749(2) 0.5272(5) 0.13470(13)
C2_34 C 0.7670(3) 0.5802(5) 0.12940(13)
C3_34 C 0.7924(3) 0.6173(4) 0.13015(13)
H3_34 H 0.7870 0.6528 0.1266
C4_34 C 0.8258(3) 0.6015(3) 0.13620(14)
C5_34 C 0.8337(2) 0.5486(3) 0.14151(9)
C6_34 C 0.8083(2) 0.5114(4) 0.14076(9)
C7_34 C 0.8163(3) 0.4584(3) 0.14606(14)
C8_34 C 0.8497(3) 0.4426(4) 0.15211(14)
C9_34 C 0.8751(2) 0.4798(5) 0.15286(13)
H9_34 H 0.8974 0.4692 0.1569
C10_34 C 0.8671(2) 0.5328(5) 0.14756(13)
H10_34 H 0.8841 0.5576 0.1481
F11_34 F 0.7915(2) 0.4257(3) 0.14446(12)
N1_35 N 0.8527(2) 0.2862(3) 0.16656(12)
C2_35 C 0.8806(3) 0.3041(4) 0.15950(13)
C3_35 C 0.9043(2) 0.2678(5) 0.15573(14)
H3_35 H 0.9230 0.2798 0.1510
C4_35 C 0.90016(19) 0.2137(5) 0.15902(14)
C5_35 C 0.87226(19) 0.1958(3) 0.16608(10)
C6_35 C 0.84852(17) 0.2320(3) 0.16985(9)
C7_35 C 0.82062(19) 0.2141(4) 0.17692(13)
C8_35 C 0.8165(3) 0.1599(5) 0.18021(14)
C9_35 C 0.8402(3) 0.1237(4) 0.17643(15)
H9_35 H 0.8374 0.0875 0.1786
C10_35 C 0.8681(3) 0.1416(3) 0.16937(14)
H10_35 H 0.8840 0.1174 0.1668
F11_35 F 0.7980(2) 0.2484(3) 0.17920(13)
N1_36 N 0.7279(2) 0.1486(5) 0.19702(14)
C2_36 C 0.7413(3) 0.0986(6) 0.19458(14)
C3_36 C 0.7236(4) 0.0528(5) 0.19737(15)
H3_36 H 0.7326 0.0194 0.1957
C4_36 C 0.6925(4) 0.0570(5) 0.20261(15)
C5_36 C 0.6791(2) 0.1070(5) 0.20504(10)
C6_36 C 0.6968(2) 0.1527(4) 0.20225(10)
C7_36 C 0.6834(3) 0.2027(5) 0.20469(15)
C8_36 C 0.6523(3) 0.2069(7) 0.20992(15)
C9_36 C 0.6346(2) 0.1611(8) 0.21271(14)
H9_36 H 0.6137 0.1639 0.2162
C10_36 C 0.6480(2) 0.1112(7) 0.21028(13)
H10_36 H 0.6361 0.0805 0.2121
F11_36 F 0.7010(2) 0.2471(4) 0.20170(16)
C1_40 C 0.6355(9) 0.1657(10) 0.0154(6)
C2_40 C 0.6738(5) 0.1649(9) 0.0158(5)
H2A_40 H 0.6786 0.1918 0.0060
H2B_40 H 0.6798 0.1305 0.0111
H2C_40 H 0.6865 0.1719 0.0305
C3_40 C 0.6231(9) 0.1495(11) 0.0378(4)
H3A_40 H 0.5991 0.1481 0.0345
H3B_40 H 0.6309 0.1757 0.0490
H3C_40 H 0.6321 0.1153 0.0428
C4_40 C 0.6152(6) 0.1346(14) -0.0036(3)
H4A_40 H 0.6009 0.1584 -0.0135
H4B_40 H 0.6017 0.1088 0.0018
H4C_40 H 0.6300 0.1166 -0.0111
C5_40 C 0.6183(10) 0.2219(19) 0.0091(4)
O6_40 O 0.5892(4) 0.2297(8) 0.0018(3)
N7_40 N 0.6406(4) 0.2655(8) 0.0135(2)
H7_40 H 0.6614 0.2566 0.0177
N8_40 N 0.6892(4) 0.4314(8) 0.0194(2)
H8_40 H 0.7065 0.4113 0.0237
C9_40 C 0.6945(10) 0.4814(12) 0.0187(4)
O10_40 O 0.6745(6) 0.5173(7) 0.0143(2)
C11_40 C 0.8169(10) 0.4468(9) 0.0384(4)
O12_40 O 0.8472(5) 0.4609(7) 0.0402(3)
N13_40 N 0.8084(5) 0.3968(9) 0.0397(2)
H13_40 H 0.7873 0.3907 0.0379
N14_40 N 0.8142(4) 0.2146(7) 0.0549(2)
H14_40 H 0.7952 0.2219 0.0579
C15_40 C 0.8219(6) 0.1634(10) 0.0555(3)
O16_40 O 0.8482(3) 0.1520(5) 0.04994(19)
N17_40 N 0.6681(4) 0.1203(5) 0.08777(18)
H17_40 H 0.6685 0.1544 0.0893
C18_40 C 0.6401(6) 0.0972(9) 0.0897(3)
O19_40 O 0.6343(3) 0.0473(6) 0.0868(2)
N20_40 N 0.5843(4) 0.3568(6) 0.1048(2)
H20_40 H 0.6055 0.3628 0.1069
C21_40 C 0.5629(6) 0.4002(9) 0.1035(3)
O22_40 O 0.5305(3) 0.3939(4) 0.09917(18)
N23_40 N 0.7117(3) 0.5563(6) 0.12384(18)
H23_40 H 0.7204 0.5249 0.1256
C24_40 C 0.7332(5) 0.5960(10) 0.1253(3)
O25_40 O 0.7245(3) 0.6434(6) 0.1208(2)
N26_40 N 0.8549(4) 0.3889(6) 0.1569(2)
H26_40 H 0.8391 0.3704 0.1602
C27_40 C 0.8859(7) 0.3638(7) 0.1566(3)
O28_40 O 0.9104(3) 0.3822(5) 0.1537(2)
N29_40 N 0.7872(4) 0.1481(6) 0.1866(2)
H29_40 H 0.7753 0.1749 0.1889
C30_40 C 0.7747(5) 0.0983(13) 0.1899(3)
O31_40 O 0.7877(3) 0.0570(7) 0.1870(2)
N32_40 N 0.6420(4) 0.2573(7) 0.2113(2)
H32_40 H 0.6541 0.2814 0.2071
C33_40 C 0.6144(6) 0.2762(14) 0.2187(3)
O34_40 O 0.5981(4) 0.2491(7) 0.2268(3)
O35_40 O 0.6124(4) 0.3285(8) 0.2175(3)
C36_40 C 0.5827(7) 0.3549(12) 0.2252(6)
C37_40 C 0.5872(5) 0.3495(9) 0.2491(4)
H37A_40 H 0.5659 0.3422 0.2525
H37B_40 H 0.5962 0.3820 0.2562
H37C_40 H 0.6024 0.3207 0.2543
C38_40 C 0.5505(5) 0.3339(8) 0.2134(4)
H38A_40 H 0.5500 0.3320 0.1980
H38B_40 H 0.5329 0.3570 0.2157
H38C_40 H 0.5473 0.2989 0.2188
C39_40 C 0.5901(4) 0.4114(9) 0.2202(3)
H39A_40 H 0.5866 0.4159 0.2045
H39B_40 H 0.6130 0.4197 0.2271
H39C_40 H 0.5755 0.4349 0.2257
O1_48 O 0.7872(3) -0.0155(5) 0.06983(18)
C2_48 C 0.8180(5) -0.0413(9) 0.0622(4)
H2A_48 H 0.8151 -0.0390 0.0463
H2B_48 H 0.8389 -0.0244 0.0693
C3_48 C 0.8167(5) -0.0990(9) 0.0696(4)
H3_48 H 0.8151 -0.1044 0.0849
C4_48 C 0.7864(6) -0.1143(10) 0.0521(4)
H4A_48 H 0.7665 -0.1045 0.0568
H4B_48 H 0.7865 -0.1521 0.0498
H4C_48 H 0.7870 -0.0961 0.0387
C5_48 C 0.8508(7) -0.1178(10) 0.0637(4)
H5A_48 H 0.8504 -0.1083 0.0487
H5B_48 H 0.8530 -0.1557 0.0654
H5C_48 H 0.8694 -0.1006 0.0733
O1_49 O 0.5277(3) 0.1223(4) 0.10406(16)
C2_49 C 0.5208(4) 0.0678(7) 0.1033(3)
H2A_49 H 0.5384 0.0488 0.1135
H2B_49 H 0.5195 0.0540 0.0886
C3_49 C 0.4857(5) 0.0599(9) 0.1100(4)
H3_49 H 0.4848 0.0720 0.1248
C4_49 C 0.4846(7) 0.0060(13) 0.1069(5)
H4A_49 H 0.4787 -0.0111 0.1192
H4B_49 H 0.5062 -0.0064 0.1055
H4C_49 H 0.4682 -0.0024 0.0937
C5_49 C 0.4605(6) 0.0834(10) 0.0918(4)
H5A_49 H 0.4592 0.0628 0.0787
H5B_49 H 0.4669 0.1193 0.0893
H5C_49 H 0.4390 0.0836 0.0955
O1_50 O 0.5537(3) 0.5947(5) 0.10312(17)
C2_50 C 0.5158(4) 0.5949(7) 0.0986(3)
H2A_50 H 0.5081 0.5861 0.1118
H2B_50 H 0.5062 0.5699 0.0871
C3_50 C 0.5067(5) 0.6526(8) 0.0914(3)
H3_50 H 0.5138 0.6626 0.0780
C4_50 C 0.5188(5) 0.6916(7) 0.1104(3)
H4A_50 H 0.5424 0.6865 0.1164
H4B_50 H 0.5068 0.6852 0.1217
H4C_50 H 0.5148 0.7275 0.1051
C5_50 C 0.4641(4) 0.6528(7) 0.0882(3)
H5A_50 H 0.4554 0.6873 0.0831
H5B_50 H 0.4587 0.6453 0.1021
H5C_50 H 0.4543 0.6262 0.0777
O1_51 O 0.8517(3) 0.6380(4) 0.13500(16)
C2_51 C 0.8441(4) 0.6856(7) 0.1238(3)
H2A_51 H 0.8352 0.7109 0.1328
H2B_51 H 0.8274 0.6799 0.1103
C3_51 C 0.8778(4) 0.7081(6) 0.1186(3)
H3_51 H 0.8956 0.7073 0.1320
C4_51 C 0.8696(5) 0.7641(8) 0.1123(3)
H4A_51 H 0.8900 0.7836 0.1131
H4B_51 H 0.8575 0.7796 0.1222
H4C_51 H 0.8561 0.7654 0.0976
C5_51 C 0.8871(5) 0.6788(8) 0.1030(3)
H5A_51 H 0.8701 0.6806 0.0896
H5B_51 H 0.8902 0.6424 0.1079
H5C_51 H 0.9078 0.6924 0.1005
O1_52 O 0.9224(3) 0.1760(4) 0.15485(15)
C2_52 C 0.9462(5) 0.1990(8) 0.1410(3)
H2A_52 H 0.9647 0.2184 0.1501
H2B_52 H 0.9342 0.2222 0.1294
C3_52 C 0.9592(5) 0.1434(8) 0.1308(3)
H3_52 H 0.9396 0.1236 0.1228
C4_52 C 0.9784(5) 0.1081(8) 0.1518(3)
H4A_52 H 0.9625 0.0964 0.1600
H4B_52 H 0.9954 0.1295 0.1611
H4C_52 H 0.9886 0.0777 0.1467
C5_52 C 0.9773(5) 0.1589(8) 0.1168(3)
H5A_52 H 0.9658 0.1870 0.1077
H5B_52 H 0.9804 0.1292 0.1077
H5C_52 H 0.9988 0.1714 0.1248
O1_53 O 0.6735(3) 0.0123(5) 0.20260(16)
C2_53 C 0.6836(3) -0.0367(6) 0.1968(2)
H2A_53 H 0.7012 -0.0510 0.2085
H2B_53 H 0.6921 -0.0338 0.1835
C3_53 C 0.6521(5) -0.0737(7) 0.1927(3)
H3_53 H 0.6330 -0.0573 0.1824
C4_53 C 0.6432(4) -0.0883(7) 0.2133(3)
H4A_53 H 0.6382 -0.0566 0.2206
H4B_53 H 0.6617 -0.1066 0.2226
H4C_53 H 0.6239 -0.1112 0.2103
C5_53 C 0.6627(5) -0.1328(8) 0.1830(3)
H5A_53 H 0.6748 -0.1540 0.1950
H5B_53 H 0.6766 -0.1266 0.1728
H5C_53 H 0.6428 -0.1514 0.1757
C1_41 C 0.0920(6) 0.3315(8) 0.2279(3)
C2_41 C 0.0618(6) 0.3242(8) 0.2342(3)
H2_41 H 0.0540 0.2899 0.2357
C3_41 C 0.0435(4) 0.3681(13) 0.2383(3)
H3_41 H 0.0233 0.3633 0.2425
C4_41 C 0.0552(5) 0.4194(9) 0.2361(3)
H4_41 H 0.0429 0.4488 0.2388
C5_41 C 0.0853(6) 0.4267(6) 0.2298(3)
H5_41 H 0.0932 0.4609 0.2283
C6_41 C 0.1037(4) 0.3827(10) 0.2257(2)
H6_41 H 0.1239 0.3876 0.2215
C7_41 C 0.0940(4) 0.2577(8) 0.2007(2)
C8_41 C 0.1001(3) 0.2803(5) 0.1817(3)
H8_41 H 0.1122 0.3119 0.1825
C9_41 C 0.0880(4) 0.2558(8) 0.1614(2)
H9_41 H 0.0921 0.2709 0.1487
C10_41 C 0.0699(4) 0.2086(8) 0.1602(3)
H10_41 H 0.0618 0.1922 0.1467
C11_41 C 0.0638(4) 0.1860(6) 0.1793(4)
H11_41 H 0.0516 0.1545 0.1785
C12_41 C 0.0758(5) 0.2106(8) 0.1995(3)
H12_41 H 0.0717 0.1954 0.2122
C13_41 C 0.1096(5) 0.2827(9) 0.2228(4)
H13_41 H 0.1045 0.2566 0.2333
C14_41 C 0.1479(5) 0.2837(8) 0.2284(3)
H14A_41 H 0.1554 0.2955 0.2435
H14B_41 H 0.1550 0.3102 0.2192
C15_41 C 0.1658(6) 0.2312(8) 0.2259(3)
H15A_41 H 0.1590 0.2042 0.2351
H15B_41 H 0.1591 0.2194 0.2107
C16_41 C 0.2031(6) 0.2367(9) 0.2321(4)
H16A_41 H 0.2132 0.2038 0.2287
H16B_41 H 0.2098 0.2648 0.2234
O18_41 O 0.2158(4) 0.2489(9) 0.2553(3)
C19_41 C 0.2202(6) 0.2153(13) 0.2739(7)
O20_41 O 0.2114(4) 0.1664(9) 0.2671(2)
N21_41 N 0.2315(4) 0.2354(8) 0.2911(4)
H21_41 H 0.2346 0.2693 0.2917
C22_41 C 0.2407(5) 0.2033(8) 0.3121(4)
H22A_41 H 0.2370 0.2241 0.3245
H22B_41 H 0.2272 0.1711 0.3109
C23_41 C 0.2761(5) 0.1900(7) 0.3151(3)
H23A_41 H 0.2894 0.2222 0.3161
H23B_41 H 0.2796 0.1691 0.3028
C24_41 C 0.2864(4) 0.1563(8) 0.3375(4)
H24A_41 H 0.2690 0.1302 0.3376
H24B_41 H 0.3068 0.1368 0.3373
C25_41 C 0.2920(4) 0.1869(7) 0.3582(4)
H25A_41 H 0.3119 0.2085 0.3591
H25B_41 H 0.2733 0.2114 0.3570
C26_41 C 0.2960(4) 0.1589(8) 0.3795(3)
H26A_41 H 0.3134 0.1322 0.3803
H26B_41 H 0.2752 0.1400 0.3793
C27_41 C 0.3044(4) 0.1909(7) 0.4003(3)
H27A_41 H 0.2886 0.2201 0.3991
H27B_41 H 0.3266 0.2062 0.4018
C28_41 C 0.3038(4) 0.1590(6) 0.4207(3)
H28A_41 H 0.3170 0.1269 0.4204
H28B_41 H 0.3151 0.1797 0.4334
C29_41 C 0.2714(4) 0.1431(8) 0.4242(4)
H29A_41 H 0.2572 0.1744 0.4229
H29B_41 H 0.2612 0.1185 0.4126
N30_41 N 0.2723(3) 0.1182(6) 0.4452(3)
H30_41 H 0.2751 0.0842 0.4459
C31_41 C 0.2694(4) 0.1415(13) 0.4631(4)
O32_41 O 0.2636(3) 0.1894(6) 0.4648(2)
O33_41 O 0.2722(3) 0.1031(5) 0.4788(3)
C34_41 C 0.2676(4) 0.1236(8) 0.4995(3)
H34A_41 H 0.2762 0.1598 0.5015
H34B_41 H 0.2803 0.1020 0.5115
C1_41 C 0.4080(6) 0.3315(8) 0.7721(3)
C2_41 C 0.4382(6) 0.3242(8) 0.7658(3)
H2_41 H 0.4460 0.2899 0.7643
C3_41 C 0.4565(4) 0.3681(13) 0.7617(3)
H3_41 H 0.4767 0.3633 0.7575
C4_41 C 0.4448(5) 0.4194(9) 0.7639(3)
H4_41 H 0.4571 0.4488 0.7612
C5_41 C 0.4147(6) 0.4267(6) 0.7702(3)
H5_41 H 0.4068 0.4609 0.7717
C6_41 C 0.3963(4) 0.3827(10) 0.7743(2)
H6_41 H 0.3761 0.3876 0.7785
C7_41 C 0.4060(4) 0.2577(8) 0.7993(2)
C8_41 C 0.3999(3) 0.2803(5) 0.8183(3)
H8_41 H 0.3878 0.3119 0.8175
C9_41 C 0.4120(4) 0.2558(8) 0.8386(2)
H9_41 H 0.4079 0.2709 0.8513
C10_41 C 0.4301(4) 0.2086(8) 0.8398(3)
H10_41 H 0.4382 0.1922 0.8533
C11_41 C 0.4362(4) 0.1860(6) 0.8207(4)
H11_41 H 0.4484 0.1545 0.8215
C12_41 C 0.4242(5) 0.2106(8) 0.8005(3)
H12_41 H 0.4283 0.1954 0.7878
C13_41 C 0.3904(5) 0.2827(9) 0.7772(4)
H13_41 H 0.3955 0.2566 0.7667
C14_41 C 0.3521(5) 0.2837(8) 0.7716(3)
H14A_41 H 0.3446 0.2955 0.7565
H14B_41 H 0.3450 0.3102 0.7808
C15_41 C 0.3342(6) 0.2312(8) 0.7741(3)
H15A_41 H 0.3410 0.2042 0.7649
H15B_41 H 0.3409 0.2194 0.7893
C16_41 C 0.2969(6) 0.2367(9) 0.7679(4)
H16A_41 H 0.2868 0.2038 0.7713
H16B_41 H 0.2902 0.2648 0.7766
O18_41 O 0.2842(4) 0.2489(9) 0.7447(3)
C19_41 C 0.2798(6) 0.2153(13) 0.7261(7)
O20_41 O 0.2886(4) 0.1664(9) 0.7329(2)
N21_41 N 0.2685(4) 0.2354(8) 0.7089(4)
H21_41 H 0.2654 0.2693 0.7083
C22_41 C 0.2593(5) 0.2033(8) 0.6879(4)
H22A_41 H 0.2630 0.2241 0.6755
H22B_41 H 0.2728 0.1711 0.6891
C23_41 C 0.2239(5) 0.1900(7) 0.6849(3)
H23A_41 H 0.2106 0.2222 0.6839
H23B_41 H 0.2204 0.1691 0.6972
C24_41 C 0.2136(4) 0.1563(8) 0.6625(4)
H24A_41 H 0.2310 0.1302 0.6624
H24B_41 H 0.1932 0.1368 0.6627
C25_41 C 0.2080(4) 0.1869(7) 0.6418(4)
H25A_41 H 0.1881 0.2085 0.6409
H25B_41 H 0.2267 0.2114 0.6430
C26_41 C 0.2040(4) 0.1589(8) 0.6205(3)
H26A_41 H 0.1866 0.1322 0.6197
H26B_41 H 0.2248 0.1400 0.6207
C27_41 C 0.1956(4) 0.1909(7) 0.5997(3)
H27A_41 H 0.2114 0.2201 0.6009
H27B_41 H 0.1734 0.2062 0.5982
C28_41 C 0.1962(4) 0.1590(6) 0.5793(3)
H28A_41 H 0.1830 0.1269 0.5796
H28B_41 H 0.1849 0.1797 0.5666
C29_41 C 0.2286(4) 0.1431(8) 0.5758(4)
H29A_41 H 0.2428 0.1744 0.5771
H29B_41 H 0.2388 0.1185 0.5874
N30_41 N 0.2277(3) 0.1182(6) 0.5548(3)
H30_41 H 0.2249 0.0842 0.5541
C31_41 C 0.2306(4) 0.1415(13) 0.5369(4)
O32_41 O 0.2364(3) 0.1894(6) 0.5352(2)
O33_41 O 0.2278(3) 0.1031(5) 0.5212(3)
C34_41 C 0.2324(4) 0.1236(8) 0.5005(3)
H34A_41 H 0.2238 0.1598 0.4985
H34B_41 H 0.2197 0.1020 0.4885
C35_41 C 0.7327(4) 0.2811(7) 0.0015(3)
H35A_41 H 0.7233 0.3165 -0.0018
H35B_41 H 0.7194 0.2566 -0.0090
O36_41 O 0.7300(3) 0.2667(5) 0.0229(3)
C37_41 C 0.7359(5) 0.3061(11) 0.0386(4)
O38_41 O 0.7400(3) 0.3503(6) 0.0366(2)
N39_41 N 0.7337(3) 0.2818(5) 0.0570(3)
H39_41 H 0.7309 0.2478 0.0563
C40_41 C 0.7357(4) 0.3063(8) 0.0777(3)
H40A_41 H 0.7517 0.3355 0.0795
H40B_41 H 0.7440 0.2806 0.0893
C41_41 C 0.6999(4) 0.3289(6) 0.0803(3)
H41A_41 H 0.6918 0.3549 0.0689
H41B_41 H 0.6839 0.2998 0.0783
C42_41 C 0.7016(4) 0.3533(7) 0.1015(3)
H42A_41 H 0.6800 0.3703 0.1007
H42B_41 H 0.7181 0.3816 0.1031
C43_41 C 0.7094(4) 0.3222(7) 0.1219(3)
H43A_41 H 0.7284 0.2996 0.1215
H43B_41 H 0.6905 0.2990 0.1219
C44_41 C 0.7173(3) 0.3521(6) 0.1434(3)
H44A_41 H 0.7374 0.3728 0.1439
H44B_41 H 0.6992 0.3773 0.1432
C45_41 C 0.7223(4) 0.3221(6) 0.1642(3)
H45A_41 H 0.7383 0.2937 0.1639
H45B_41 H 0.7012 0.3056 0.1650
C46_41 C 0.7347(5) 0.3545(7) 0.1846(2)
H46A_41 H 0.7317 0.3340 0.1972
H46B_41 H 0.7209 0.3863 0.1837
C47_41 C 0.7724(5) 0.3719(7) 0.1886(3)
H47A_41 H 0.7864 0.3405 0.1893
H47B_41 H 0.7755 0.3938 0.1764
N48_41 N 0.7823(4) 0.4006(7) 0.2082(4)
H48_41 H 0.7806 0.4348 0.2080
C49_41 C 0.7936(6) 0.3777(11) 0.2259(6)
O50_41 O 0.8016(3) 0.3294(7) 0.2306(2)
O51_41 O 0.7990(3) 0.4072(7) 0.2444(3)
C52_41 C 0.8167(6) 0.3854(10) 0.2658(4)
H52A_41 H 0.8386 0.3731 0.2645
H52B_41 H 0.8043 0.3546 0.2691
C55_41 C 0.8820(6) 0.4521(7) 0.2785(3)
H55_41 H 0.8811 0.4278 0.2660
C57_41 C 0.9019(4) 0.4270(7) 0.3003(3)
C58_41 C 0.9258(5) 0.3897(8) 0.2977(2)
H58_41 H 0.9298 0.3835 0.2838
C59_41 C 0.9438(4) 0.3617(6) 0.3159(4)
H59_41 H 0.9598 0.3368 0.3141
C60_41 C 0.9378(4) 0.3711(7) 0.3366(3)
H60_41 H 0.9498 0.3524 0.3487
C61_41 C 0.9139(5) 0.4084(7) 0.3392(2)
H61_41 H 0.9100 0.4146 0.3531
C62_41 C 0.8960(3) 0.4364(6) 0.3211(3)
H62_41 H 0.8800 0.4613 0.3228
C63_41 C 0.9072(6) 0.4996(9) 0.2781(4)
C64_41 C 0.9327(7) 0.5014(10) 0.2668(4)
H64_41 H 0.9381 0.4710 0.2598
C65_41 C 0.9502(6) 0.5486(15) 0.2660(4)
H65_41 H 0.9673 0.5498 0.2584
C66_41 C 0.9421(7) 0.5940(9) 0.2765(5)
H66_41 H 0.9538 0.6255 0.2759
C67_41 C 0.9166(8) 0.5922(10) 0.2878(4)
H67_41 H 0.9112 0.6225 0.2948
C68_41 C 0.8991(5) 0.5450(14) 0.2886(4)
H68_41 H 0.8820 0.5438 0.2961
C53_41 C 0.8213(7) 0.4240(9) 0.2851(4)
H53A_41 H 0.8307 0.4057 0.2988
H53B_41 H 0.7999 0.4395 0.2860
C54_41 C 0.8455(6) 0.4678(11) 0.2809(5)
H54A_41 H 0.8481 0.4933 0.2928
H54B_41 H 0.8346 0.4864 0.2675
C35_41 C 0.7673(4) 0.2811(7) -0.0015(3)
H35A_41 H 0.7767 0.3165 0.0018
H35B_41 H 0.7806 0.2566 0.0090
O36_41 O 0.7700(3) 0.2667(5) -0.0229(3)
C37_41 C 0.7641(5) 0.3061(11) -0.0386(4)
O38_41 O 0.7600(3) 0.3503(6) -0.0366(2)
N39_41 N 0.7663(3) 0.2818(5) -0.0570(3)
H39_41 H 0.7691 0.2478 -0.0563
C40_41 C 0.7643(4) 0.3063(8) -0.0777(3)
H40A_41 H 0.7483 0.3355 -0.0795
H40B_41 H 0.7560 0.2806 -0.0893
C41_41 C 0.8001(4) 0.3289(6) -0.0803(3)
H41A_41 H 0.8082 0.3549 -0.0689
H41B_41 H 0.8161 0.2998 -0.0783
C42_41 C 0.7984(4) 0.3533(7) -0.1015(3)
H42A_41 H 0.8200 0.3703 -0.1007
H42B_41 H 0.7819 0.3816 -0.1031
C43_41 C 0.7906(4) 0.3222(7) -0.1219(3)
H43A_41 H 0.7716 0.2996 -0.1215
H43B_41 H 0.8095 0.2990 -0.1219
C44_41 C 0.7827(3) 0.3521(6) -0.1434(3)
H44A_41 H 0.7626 0.3728 -0.1439
H44B_41 H 0.8008 0.3773 -0.1432
C45_41 C 0.7777(4) 0.3221(6) -0.1642(3)
H45A_41 H 0.7617 0.2937 -0.1639
H45B_41 H 0.7988 0.3056 -0.1650
C46_41 C 0.7653(5) 0.3545(7) -0.1846(2)
H46A_41 H 0.7683 0.3340 -0.1972
H46B_41 H 0.7791 0.3863 -0.1837
C47_41 C 0.7276(5) 0.3719(7) -0.1886(3)
H47A_41 H 0.7136 0.3405 -0.1893
H47B_41 H 0.7245 0.3938 -0.1764
N48_41 N 0.7177(4) 0.4006(7) -0.2082(4)
H48_41 H 0.7194 0.4348 -0.2080
C49_41 C 0.7064(6) 0.3777(11) -0.2259(6)
O50_41 O 0.6984(3) 0.3294(7) -0.2306(2)
O51_41 O 0.7010(3) 0.4072(7) -0.2444(3)
C52_41 C 0.6833(6) 0.3854(10) -0.2658(4)
H52A_41 H 0.6614 0.3731 -0.2645
H52B_41 H 0.6957 0.3546 -0.2691
C55_41 C 0.6180(6) 0.4521(7) -0.2785(3)
H55_41 H 0.6189 0.4278 -0.2660
C57_41 C 0.5981(4) 0.4270(7) -0.3003(3)
C58_41 C 0.5742(5) 0.3897(8) -0.2977(2)
H58_41 H 0.5702 0.3835 -0.2838
C59_41 C 0.5562(4) 0.3617(6) -0.3159(4)
H59_41 H 0.5402 0.3368 -0.3141
C60_41 C 0.5622(4) 0.3711(7) -0.3366(3)
H60_41 H 0.5502 0.3524 -0.3487
C61_41 C 0.5861(5) 0.4084(7) -0.3392(2)
H61_41 H 0.5900 0.4146 -0.3531
C62_41 C 0.6040(3) 0.4364(6) -0.3211(3)
H62_41 H 0.6200 0.4613 -0.3228
C63_41 C 0.5928(6) 0.4996(9) -0.2781(4)
C64_41 C 0.5673(7) 0.5014(10) -0.2668(4)
H64_41 H 0.5619 0.4710 -0.2598
C65_41 C 0.5498(6) 0.5486(15) -0.2660(4)
H65_41 H 0.5327 0.5498 -0.2584
C66_41 C 0.5579(7) 0.5940(9) -0.2765(5)
H66_41 H 0.5462 0.6255 -0.2759
C67_41 C 0.5834(8) 0.5922(10) -0.2878(4)
H67_41 H 0.5888 0.6225 -0.2948
C68_41 C 0.6009(5) 0.5450(14) -0.2886(4)
H68_41 H 0.6180 0.5438 -0.2961
C53_41 C 0.6787(7) 0.4240(9) -0.2851(4)
H53A_41 H 0.6693 0.4057 -0.2988
H53B_41 H 0.7001 0.4395 -0.2860
C54_41 C 0.6545(6) 0.4678(11) -0.2809(5)
H54A_41 H 0.6519 0.4933 -0.2928
H54B_41 H 0.6654 0.4864 -0.2675

#END
